Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_dmso.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23295.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= 23297. 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 6-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=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=-44,75=-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=-44,75=-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 0.73495 -1.69416 2.61963 F -3.55083 -0.92746 1.7826 F -6.9686 -0.87903 -1.42288 O -0.77211 0.22849 -1.24192 N -2.07894 1.97987 0.73694 N 1.54102 -1.09322 0.26208 N -1.8056 2.68128 -0.38372 N -3.65712 3.49345 0.62114 N 8.56325 1.0303 -1.71228 C -1.48856 -0.23737 -0.12619 C -0.88273 -1.61234 0.2827 C -1.33122 0.78117 1.03062 C -2.97135 -0.42136 -0.46303 C -0.80282 -2.55515 -0.91906 C 0.47415 -1.44722 0.90459 C -3.93106 -0.75417 0.49212 C -3.426 -0.25301 -1.77171 C 2.63471 -0.98964 1.08808 C -5.27637 -0.9129 0.20201 C -4.7658 -0.40398 -2.11496 C -3.19237 2.46682 1.30939 C 2.38472 -1.2762 2.40745 C -5.67323 -0.73103 -1.1167 C 3.91744 -0.57514 0.50777 C -2.77983 3.57781 -0.40452 C 5.11809 -0.65709 1.22725 C 3.94366 -0.07831 -0.80365 C 6.31368 -0.24421 0.66109 C 5.13518 0.33577 -1.37892 C 6.32884 0.25747 -0.64836 C 7.56079 0.68351 -1.23591 H -1.55416 -2.03445 1.03896 H -0.27258 1.03501 1.12618 H -1.69307 0.38242 1.97737 H -0.11698 -2.14642 -1.66233 H -1.7884 -2.67819 -1.37604 H -0.43772 -3.53708 -0.60664 H -0.95079 1.18588 -1.311 H -2.6909 -0.00353 -2.52914 H -5.98923 -1.1667 0.97781 H -5.11177 -0.27154 -3.13428 H -3.61419 2.04769 2.21202 H 3.06514 -1.25256 3.24705 H -2.84868 4.32009 -1.18728 H 5.12369 -1.06093 2.23532 H 3.01099 -0.02334 -1.35574 H 7.24184 -0.31141 1.21977 H 5.15247 0.72293 -2.39289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7522 estimate D2E/DX2 ! ! R2 R(1,22) 1.7151 estimate D2E/DX2 ! ! R3 R(2,16) 1.3564 estimate D2E/DX2 ! ! R4 R(3,23) 1.3393 estimate D2E/DX2 ! ! R5 R(4,10) 1.4054 estimate D2E/DX2 ! ! R6 R(4,38) 0.9764 estimate D2E/DX2 ! ! R7 R(5,7) 1.35 estimate D2E/DX2 ! ! R8 R(5,12) 1.443 estimate D2E/DX2 ! ! R9 R(5,21) 1.3433 estimate D2E/DX2 ! ! R10 R(6,15) 1.2947 estimate D2E/DX2 ! ! R11 R(6,18) 1.3745 estimate D2E/DX2 ! ! R12 R(7,25) 1.3241 estimate D2E/DX2 ! ! R13 R(8,21) 1.3205 estimate D2E/DX2 ! ! R14 R(8,25) 1.3523 estimate D2E/DX2 ! ! R15 R(9,31) 1.1628 estimate D2E/DX2 ! ! R16 R(10,11) 1.5572 estimate D2E/DX2 ! ! R17 R(10,12) 1.5493 estimate D2E/DX2 ! ! R18 R(10,13) 1.5317 estimate D2E/DX2 ! ! R19 R(11,14) 1.5295 estimate D2E/DX2 ! ! R20 R(11,15) 1.5017 estimate D2E/DX2 ! ! R21 R(11,32) 1.0959 estimate D2E/DX2 ! ! R22 R(12,33) 1.0928 estimate D2E/DX2 ! ! R23 R(12,34) 1.0892 estimate D2E/DX2 ! ! R24 R(13,16) 1.3943 estimate D2E/DX2 ! ! R25 R(13,17) 1.3956 estimate D2E/DX2 ! ! R26 R(14,35) 1.0908 estimate D2E/DX2 ! ! R27 R(14,36) 1.0933 estimate D2E/DX2 ! ! R28 R(14,37) 1.0932 estimate D2E/DX2 ! ! R29 R(16,19) 1.3854 estimate D2E/DX2 ! ! R30 R(17,20) 1.3913 estimate D2E/DX2 ! ! R31 R(17,39) 1.0846 estimate D2E/DX2 ! ! R32 R(18,22) 1.3731 estimate D2E/DX2 ! ! R33 R(18,24) 1.4676 estimate D2E/DX2 ! ! R34 R(19,23) 1.3891 estimate D2E/DX2 ! ! R35 R(19,40) 1.0837 estimate D2E/DX2 ! ! R36 R(20,23) 1.3881 estimate D2E/DX2 ! ! R37 R(20,41) 1.0846 estimate D2E/DX2 ! ! R38 R(21,42) 1.0809 estimate D2E/DX2 ! ! R39 R(22,43) 1.0809 estimate D2E/DX2 ! ! R40 R(24,26) 1.4021 estimate D2E/DX2 ! ! R41 R(24,27) 1.4026 estimate D2E/DX2 ! ! R42 R(25,44) 1.0809 estimate D2E/DX2 ! ! R43 R(26,28) 1.3858 estimate D2E/DX2 ! ! R44 R(26,45) 1.086 estimate D2E/DX2 ! ! R45 R(27,29) 1.3864 estimate D2E/DX2 ! ! R46 R(27,46) 1.0852 estimate D2E/DX2 ! ! R47 R(28,30) 1.4023 estimate D2E/DX2 ! ! R48 R(28,47) 1.0854 estimate D2E/DX2 ! ! R49 R(29,30) 1.4017 estimate D2E/DX2 ! ! R50 R(29,48) 1.0855 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2976 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.733 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7108 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4647 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.0826 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2135 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4651 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4445 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.627 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.8488 estimate D2E/DX2 ! ! A11 A(4,10,13) 111.0233 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1771 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.1671 estimate D2E/DX2 ! ! A14 A(12,10,13) 109.967 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.9953 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.2962 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.4366 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.2398 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.6817 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.069 estimate D2E/DX2 ! ! A21 A(5,12,10) 109.9704 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.0751 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9924 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.4432 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9996 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3211 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.9816 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4713 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.5468 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7092 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5286 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2772 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9141 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7427 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.6282 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6781 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.6225 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6866 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.2923 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.181 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.525 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1391 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.5043 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3551 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.636 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.629 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7266 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.467 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0442 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.4886 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5324 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7237 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7438 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5751 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5988 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.8257 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1735 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.9801 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.8419 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6133 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5977 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7889 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9397 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.0824 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9777 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0341 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.546 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4182 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7786 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.1642 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0511 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6516 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5242 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8241 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8276 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.5987 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.5725 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9299 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.518 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5521 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8323 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.9738 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1936 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.93 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9563 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3126 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.4482 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3072 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 178.9781 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -162.0821 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -42.6828 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 78.4995 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 172.0506 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.9479 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.4642 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.34 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 179.0508 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 110.5485 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -130.6473 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -11.9365 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3838 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.8266 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -171.2719 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 8.9385 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2226 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.4942 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.0239 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.0404 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.2411 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.2964 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.1397 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.0817 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.5518 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9204 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.4455 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.7367 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -170.7422 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.9947 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.8125 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.7086 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1488 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.6689 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1478 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 71.4399 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -47.7515 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -168.4755 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -170.7626 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 70.046 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -50.678 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -50.3866 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -169.5781 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 69.698 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -173.8795 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.8822 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 67.6279 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -112.6104 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -53.3567 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 126.4051 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.9486 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.1712 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.3013 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.8393 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.9592 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.9108 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.719 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.1612 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.9689 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.2859 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.3339 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.1007 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.2795 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2412 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.139 estimate D2E/DX2 ! ! D69 D(10,13,16,2) -0.0514 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.4688 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.8218 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.3016 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.6215 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.8144 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.155 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.409 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7242 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.1144 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1945 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.644 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0858 estimate D2E/DX2 ! ! D82 D(13,17,20,41) 179.9987 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.6377 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4494 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2584 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9549 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.1813 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.032 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -169.2904 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 10.9139 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 11.8251 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -167.9707 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9928 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0683 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.1695 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.906 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8734 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.2028 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0413 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8825 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.2355 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.6721 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5605 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5319 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.3126 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.5391 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.4893 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.659 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2435 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8365 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8588 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7342 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.103 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8012 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9512 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.047 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1511 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9582 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4461 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.361 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.221 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9724 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8739 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0673 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 0.734949 -1.694159 2.619628 2 9 0 -3.550832 -0.927455 1.782602 3 9 0 -6.968598 -0.879033 -1.422878 4 8 0 -0.772109 0.228489 -1.241917 5 7 0 -2.078944 1.979870 0.736941 6 7 0 1.541016 -1.093218 0.262082 7 7 0 -1.805604 2.681276 -0.383723 8 7 0 -3.657115 3.493452 0.621137 9 7 0 8.563254 1.030296 -1.712280 10 6 0 -1.488555 -0.237370 -0.126192 11 6 0 -0.882726 -1.612338 0.282696 12 6 0 -1.331223 0.781174 1.030620 13 6 0 -2.971351 -0.421358 -0.463025 14 6 0 -0.802818 -2.555147 -0.919062 15 6 0 0.474147 -1.447218 0.904591 16 6 0 -3.931064 -0.754172 0.492121 17 6 0 -3.426000 -0.253013 -1.771714 18 6 0 2.634706 -0.989638 1.088075 19 6 0 -5.276368 -0.912896 0.202012 20 6 0 -4.765797 -0.403983 -2.114964 21 6 0 -3.192374 2.466820 1.309388 22 6 0 2.384721 -1.276199 2.407451 23 6 0 -5.673226 -0.731025 -1.116699 24 6 0 3.917443 -0.575143 0.507771 25 6 0 -2.779828 3.577809 -0.404520 26 6 0 5.118090 -0.657088 1.227253 27 6 0 3.943664 -0.078308 -0.803653 28 6 0 6.313681 -0.244213 0.661086 29 6 0 5.135179 0.335768 -1.378919 30 6 0 6.328836 0.257466 -0.648361 31 6 0 7.560791 0.683506 -1.235907 32 1 0 -1.554156 -2.034451 1.038962 33 1 0 -0.272584 1.035013 1.126183 34 1 0 -1.693073 0.382415 1.977368 35 1 0 -0.116982 -2.146416 -1.662332 36 1 0 -1.788403 -2.678189 -1.376038 37 1 0 -0.437724 -3.537080 -0.606636 38 1 0 -0.950788 1.185879 -1.310999 39 1 0 -2.690904 -0.003532 -2.529137 40 1 0 -5.989233 -1.166697 0.977811 41 1 0 -5.111774 -0.271539 -3.134282 42 1 0 -3.614188 2.047688 2.212020 43 1 0 3.065143 -1.252562 3.247046 44 1 0 -2.848681 4.320088 -1.187283 45 1 0 5.123687 -1.060929 2.235321 46 1 0 3.010993 -0.023339 -1.355740 47 1 0 7.241843 -0.311407 1.219765 48 1 0 5.152475 0.722925 -2.392891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433550 0.000000 3 F 8.737901 4.685997 0.000000 4 O 4.569390 4.266758 6.297287 0.000000 5 N 4.996098 3.422338 6.061919 2.948056 0.000000 6 N 2.562986 5.316613 8.677471 3.059325 4.772156 7 N 5.883788 4.556504 6.357055 2.796564 1.350027 8 N 7.084878 4.572168 5.853421 4.738588 2.189741 9 N 9.352563 12.759235 15.651445 9.381532 10.961604 10 C 3.821745 2.893562 5.667804 1.405404 2.451471 11 C 2.843381 3.136490 6.362748 2.392765 3.813297 12 C 3.594619 2.900268 6.368354 2.404682 1.442985 13 C 4.985923 2.373768 4.136275 2.421908 2.828817 14 C 3.953271 4.183294 6.409371 2.802465 4.993718 15 C 1.752241 4.152290 7.818849 2.994770 4.276834 16 C 5.213592 1.356446 3.592969 3.735172 3.311385 17 C 6.218865 3.619892 3.614359 2.748757 3.618519 18 C 2.539898 6.224718 9.926760 4.303381 5.582094 19 C 6.526191 2.340075 2.346286 4.865803 4.344855 20 C 7.371507 4.115967 2.357326 4.136638 4.586425 21 C 5.869782 3.445798 5.737585 4.168569 1.343333 22 C 1.715068 5.978532 10.115025 5.054458 5.772079 23 C 7.480139 3.598484 1.339269 4.995728 4.868654 24 C 3.980001 7.584487 11.060092 5.069431 6.522060 25 C 7.020881 5.067085 6.200507 3.993759 2.085085 26 C 4.714462 8.690899 12.375802 6.447906 7.680576 27 C 4.962427 7.973533 10.959109 4.746021 6.548384 28 C 6.087732 9.951544 13.459749 7.352094 8.682652 29 C 6.282595 9.329402 12.164666 5.909850 7.695681 30 C 6.766104 10.243118 13.368368 7.125768 8.693475 31 C 8.192104 11.626468 14.614364 8.345316 9.924575 32 H 2.802553 2.401074 6.059029 3.306797 4.059728 33 H 3.270150 3.876735 7.416056 2.551059 2.075380 34 H 3.258826 2.281439 6.401882 3.351964 2.058985 35 H 4.389249 5.014455 6.971961 2.499223 5.160624 36 H 4.827108 4.018486 5.483938 3.082145 5.123144 37 H 3.896190 4.712753 7.098153 3.833393 5.910629 38 H 5.156177 4.560348 6.363208 0.976368 2.469254 39 H 6.411277 4.492683 4.504329 2.322185 3.869838 40 H 6.941787 2.578900 2.608681 5.838846 5.024864 41 H 8.325593 5.200242 2.597258 4.760648 5.408629 42 H 5.751744 3.006641 5.747195 4.828724 2.130125 43 H 2.453256 6.783909 11.073557 6.088416 6.573498 44 H 7.969074 6.070415 6.637777 4.588716 3.125980 45 H 4.450808 8.687350 12.634827 6.965213 7.960496 46 H 4.876020 7.329677 10.016434 3.793183 5.856588 47 H 6.797889 10.824885 14.465213 8.400880 9.610418 48 H 7.105081 9.793163 12.264893 6.055568 7.979297 6 7 8 9 10 6 N 0.000000 7 N 5.085640 0.000000 8 N 6.941688 2.257757 0.000000 9 N 7.597318 10.583195 12.682641 0.000000 10 C 3.171992 2.947090 4.379519 10.254829 0.000000 11 C 2.478797 4.441952 5.820727 10.009495 1.557163 12 C 3.514791 2.415738 3.596373 10.270649 1.549322 13 C 4.619376 3.315357 4.119638 11.692521 1.531663 14 C 3.004313 5.358385 6.863292 10.060214 2.543810 15 C 1.294737 4.888914 6.446541 8.855492 2.525558 16 C 5.487397 4.133641 4.258404 12.812170 2.572012 17 C 5.432635 3.627982 4.451421 12.057886 2.541984 18 C 1.374464 5.946272 7.739712 6.860744 4.363672 19 C 6.820033 5.030642 4.713125 14.105873 3.861552 20 C 6.775049 4.612891 4.889317 13.412044 3.837094 21 C 6.014624 2.199033 1.320472 12.222474 3.503788 22 C 2.312559 6.403990 7.902169 7.776013 4.743499 23 C 7.353741 5.209564 4.993094 14.357379 4.328541 24 C 2.444621 6.644719 8.598851 5.393479 5.453514 25 C 6.397855 1.324129 1.352302 11.698956 4.037381 26 C 3.730579 7.853500 9.726180 4.832936 6.756903 27 C 2.817543 6.391066 8.518177 4.836860 5.476610 28 C 4.863984 8.693268 10.648404 3.509675 7.841858 29 C 4.201535 7.393666 9.553828 3.513573 6.765476 30 C 5.057319 8.491996 10.573668 2.592646 7.850422 31 C 6.452783 9.614919 11.712635 1.162810 9.163522 32 H 3.327094 4.932073 5.929142 10.923552 2.142752 33 H 2.926633 2.709271 4.213555 9.280567 2.160090 34 H 3.947028 3.297298 3.921145 10.919043 2.202482 35 H 2.749828 5.271897 7.039523 9.243403 2.808095 36 H 4.034923 5.450583 6.750551 11.001033 2.758554 37 H 3.262291 6.370929 7.829450 10.153865 3.496163 38 H 3.725313 1.956211 4.047499 9.523772 1.928367 39 H 5.185313 3.548908 4.804861 11.331025 2.697122 40 H 7.564543 5.844948 5.223311 14.961225 4.726370 41 H 7.514656 5.216843 5.513108 13.810259 4.709298 42 H 6.343790 3.226498 2.150113 12.834536 3.899621 43 H 3.355349 7.237523 8.637639 7.748263 5.757214 44 H 7.118566 2.102242 2.146456 11.888255 4.873016 45 H 4.090262 8.299311 10.022498 5.638031 7.069423 46 H 2.433685 5.608865 7.793557 5.662585 4.669425 47 H 5.833336 9.663520 11.559524 3.484707 8.833851 48 H 4.836310 7.502450 9.714374 3.491579 7.082610 11 12 13 14 15 11 C 0.000000 12 C 2.547438 0.000000 13 C 2.517318 2.523307 0.000000 14 C 1.529541 3.900194 3.076290 0.000000 15 C 1.501706 2.870710 3.846325 2.486736 0.000000 16 C 3.173747 3.066992 1.394316 3.875677 4.478429 17 C 3.540707 3.648384 1.395605 3.592759 4.878512 18 C 3.661792 4.343693 5.844376 4.277381 2.216091 19 C 4.449699 4.372715 2.448875 4.895554 5.817864 20 C 4.720925 4.805788 2.439107 4.665071 6.137024 21 C 4.798760 2.526459 3.395861 5.991337 5.378376 22 C 3.912005 4.465052 6.136603 4.781402 2.436828 23 C 5.067929 5.074516 2.797018 5.204551 6.510664 24 C 4.916102 5.446234 6.958561 5.313862 3.574111 25 C 5.568562 3.461105 4.004178 6.464246 6.128052 26 C 6.149348 6.610666 8.267507 6.577724 4.721718 27 C 5.179521 5.650460 6.931893 5.355104 4.102385 28 C 7.335068 7.722210 9.354508 7.647342 5.967133 29 C 6.539974 6.915101 8.193164 6.620322 5.488048 30 C 7.507973 7.859373 9.326770 7.671021 6.292455 31 C 8.880880 9.176851 10.618102 8.974365 7.703391 32 H 1.095872 2.824449 2.620396 2.160901 2.115871 33 H 2.844681 1.092833 3.453975 4.165744 2.601573 34 H 2.740003 1.089163 2.869767 4.220324 3.032367 35 H 2.157484 4.158985 3.544233 1.090817 2.725327 36 H 2.169721 4.238892 2.706704 1.093318 3.440304 37 H 2.166465 4.703856 4.018409 1.093204 2.735478 38 H 3.220949 2.406594 2.717526 3.764410 3.724578 39 H 3.710009 3.890548 2.126511 3.559206 4.887971 40 H 5.172832 5.049163 3.426244 5.694280 6.469879 41 H 5.599851 5.722515 3.426291 5.356227 6.992655 42 H 4.957718 2.865605 3.696660 6.236471 5.535180 43 H 4.949998 5.326975 7.134058 5.832178 3.498321 44 H 6.420241 4.443612 4.798011 7.178186 6.977030 45 H 6.339858 6.819862 8.556855 6.877956 4.851627 46 H 4.513362 5.019641 6.061666 4.598466 3.684035 47 H 8.281252 8.644476 10.351483 8.621225 6.869579 48 H 7.002562 7.332268 8.427948 6.955821 6.121247 16 17 18 19 20 16 C 0.000000 17 C 2.373015 0.000000 18 C 6.596965 6.741896 0.000000 19 C 1.385352 2.784762 7.960910 0.000000 20 C 2.759765 1.391283 8.085165 2.426531 0.000000 21 C 3.404171 4.116462 6.778712 4.122110 4.737442 22 C 6.620434 7.230270 1.373085 7.980491 8.505463 23 C 2.371490 2.389051 8.599398 1.389090 1.388134 24 C 7.850564 7.695841 1.467642 9.205092 9.072304 25 C 4.571145 4.118489 7.239240 5.173686 4.767007 26 C 9.079484 9.064136 2.509413 10.448029 10.436748 27 C 8.009192 7.435026 2.474374 9.312190 8.813643 28 C 10.258821 10.038923 3.777941 11.618396 11.423082 29 C 9.321240 8.590386 3.754348 10.604660 9.955818 30 C 10.372543 9.832565 4.268147 11.695026 11.210679 31 C 11.709643 11.039644 5.697948 13.015712 12.405650 32 H 2.754604 3.818013 4.317477 3.976586 4.787516 33 H 4.121613 4.472231 3.543021 5.448513 5.724046 34 H 2.916572 4.178806 4.626342 4.203537 5.177570 35 H 4.596437 3.813993 4.058899 5.622865 4.985221 36 H 3.432616 2.952924 5.337317 4.215733 3.818756 37 H 4.599486 4.590457 4.336050 5.563518 5.551898 38 H 3.987115 2.899887 4.831583 5.040308 4.210501 39 H 3.351038 1.084572 6.512968 3.869204 2.153388 40 H 2.154561 3.868445 8.626461 1.083723 3.412299 41 H 3.844192 2.167664 8.851662 3.401366 1.084551 42 H 3.302860 4.604213 7.038272 3.945635 5.104869 43 H 7.535577 8.265712 2.217106 8.886417 9.528634 44 H 5.453445 4.646301 7.964796 5.933627 5.181966 45 H 9.226124 9.476614 2.741584 10.597991 10.823976 46 H 7.220863 6.454507 2.654724 8.479284 7.823028 47 H 11.205327 11.079496 4.658653 12.573910 12.462440 48 H 9.644469 8.656128 4.624841 10.870612 9.985954 21 22 23 24 25 21 C 0.000000 22 C 6.805874 0.000000 23 C 4.718764 8.811774 0.000000 24 C 7.774679 2.539587 9.728522 0.000000 25 C 2.083740 7.625034 5.238798 7.933015 0.000000 26 C 8.878590 3.040966 11.043192 1.402114 9.109014 27 C 7.865472 3.765161 9.644097 1.402628 7.663670 28 C 9.906315 4.421709 12.127796 2.423835 9.921455 29 C 9.006471 4.949753 10.864089 2.423270 8.608578 30 C 9.968323 5.219785 12.051803 2.800838 9.698036 31 C 11.193270 6.626176 13.309933 4.230673 10.770172 32 H 4.797742 4.238214 4.828305 5.687718 5.923122 33 H 3.257117 3.747615 6.108710 4.531155 3.885246 34 H 2.653082 4.423164 5.162811 5.878309 4.130977 35 H 6.290557 4.855814 5.759592 4.843019 6.437359 36 H 5.971077 5.804768 4.353223 6.366178 6.408142 37 H 6.877940 4.707706 5.961928 5.383535 7.493193 38 H 3.678579 5.569050 5.100362 5.487148 3.144586 39 H 4.592209 7.193855 3.379123 7.295190 4.165082 40 H 4.597261 8.495821 2.162555 9.935447 5.892492 41 H 5.561377 9.376438 2.144061 9.740815 5.263749 42 H 1.080899 6.861000 4.800131 8.155316 3.143837 43 H 7.532917 1.080950 9.781276 2.947701 8.416062 44 H 3.128273 8.463394 5.787640 8.521557 1.080943 45 H 9.080707 2.752799 11.310093 2.162277 9.536886 46 H 7.196219 4.015405 8.716285 2.144484 6.885252 47 H 10.798123 5.092451 13.131418 3.410004 10.871899 48 H 9.294329 5.890691 10.997201 3.409417 8.661721 26 27 28 29 30 26 C 0.000000 27 C 2.416370 0.000000 28 C 1.385803 2.791051 0.000000 29 C 2.788940 1.386397 2.426286 0.000000 30 C 2.412518 2.413691 1.402342 1.401664 0.000000 31 C 3.719024 3.721668 2.452454 2.454581 1.429837 32 H 6.815530 6.119457 8.077784 7.497419 8.381021 33 H 5.650910 4.768700 6.725446 6.000698 6.879850 34 H 6.930742 6.302313 8.138389 7.608670 8.441628 35 H 6.162287 4.637159 7.097188 5.816077 6.953802 36 H 7.652556 6.320095 8.701602 7.551154 8.662399 37 H 6.521087 5.585560 7.617845 6.830272 7.758006 38 H 6.831583 5.080475 7.662036 6.145429 7.368444 39 H 8.690109 6.855682 9.556045 7.917430 9.217437 40 H 11.121805 10.149909 12.341515 11.470140 12.506298 41 H 11.127522 9.352547 12.039377 10.413941 11.719522 42 H 9.194469 8.410426 10.306347 9.611292 10.500019 43 H 2.940875 4.307997 4.272816 5.311063 5.301516 44 H 9.699057 8.101173 10.401836 8.924884 10.050978 45 H 1.085965 3.404903 2.135726 3.874742 3.392075 46 H 3.393133 1.085217 3.876096 2.154452 3.404015 47 H 2.151715 3.876408 1.085413 3.407349 2.155712 48 H 3.874411 2.151482 3.407423 1.085509 2.154962 31 32 33 34 35 31 C 0.000000 32 H 9.779805 0.000000 33 H 8.189310 3.327408 0.000000 34 H 9.800500 2.596372 1.779941 0.000000 35 H 8.193808 3.061861 4.233381 4.703878 0.000000 36 H 9.936199 2.510278 4.727228 4.541114 1.777187 37 H 9.065626 2.492450 4.892235 4.859570 1.775195 38 H 8.526722 4.031984 2.534280 3.465530 3.452949 39 H 10.355758 4.260066 4.504244 4.631761 3.459534 40 H 13.853770 4.519585 6.127774 4.675024 6.512568 41 H 12.849507 5.760249 6.578480 6.184185 5.534415 42 H 11.774097 4.720557 3.656620 2.553209 6.695638 43 H 6.637475 5.179277 4.568532 5.189013 5.918352 44 H 11.026523 6.856539 4.772852 5.182250 7.035874 45 H 4.586061 6.853656 5.894311 6.972661 6.620770 46 H 4.605937 5.533512 4.249933 5.779488 3.792846 47 H 2.668690 8.964997 7.634672 8.993780 8.113325 48 H 2.672106 8.022446 6.473990 8.128754 6.044337 36 37 38 39 40 36 H 0.000000 37 H 1.775952 0.000000 38 H 3.954346 4.802677 0.000000 39 H 3.049252 4.610726 2.434453 0.000000 40 H 5.046998 6.240869 6.013251 4.952839 0.000000 41 H 4.464099 6.236946 4.770978 2.509709 4.298901 42 H 6.208185 7.016009 4.499786 5.247716 4.182868 43 H 6.852899 5.686824 6.545951 8.249633 9.334802 44 H 7.080657 8.239233 3.666138 4.529807 6.682478 45 H 7.964574 6.718433 7.384022 9.213359 11.184342 46 H 5.484783 4.980078 4.142453 5.821416 9.367860 47 H 9.689437 8.527394 8.704357 10.621135 13.260899 48 H 7.795983 7.251805 6.215677 7.878128 11.792793 41 42 43 44 45 41 H 0.000000 42 H 6.017019 0.000000 43 H 10.418528 7.521728 0.000000 44 H 5.476809 4.159936 9.256944 0.000000 45 H 11.585354 9.274400 2.301720 10.209222 0.000000 46 H 8.318904 7.804556 4.764406 7.295856 4.293692 47 H 13.098518 11.153623 4.737137 11.360603 2.465709 48 H 10.338928 9.990725 6.329960 8.855031 4.960172 46 47 48 46 H 0.000000 47 H 4.961482 0.000000 48 H 2.493700 4.299603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2860027 0.0634794 0.0605817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6389609036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3115.5845503677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2970 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2462 998. Error on total polarization charges = 0.01052 SCF Done: E(RAPFD) = -1794.26255369 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01058 -24.77550 -24.76625 -19.19629 -14.47460 Alpha occ. eigenvalues -- -14.41162 -14.37986 -14.37897 -14.37429 -10.31525 Alpha occ. eigenvalues -- -10.31174 -10.29976 -10.28972 -10.28765 -10.27019 Alpha occ. eigenvalues -- -10.26707 -10.26505 -10.26397 -10.26319 -10.25494 Alpha occ. eigenvalues -- -10.24927 -10.24295 -10.24232 -10.24149 -10.23722 Alpha occ. eigenvalues -- -10.23447 -10.23359 -10.23261 -10.23040 -10.22711 Alpha occ. eigenvalues -- -10.20272 -8.02691 -5.97333 -5.96970 -5.96704 Alpha occ. eigenvalues -- -1.25934 -1.25529 -1.12184 -1.06060 -1.00066 Alpha occ. eigenvalues -- -0.94050 -0.93425 -0.89966 -0.89859 -0.87614 Alpha occ. eigenvalues -- -0.84585 -0.82755 -0.81781 -0.79033 -0.78369 Alpha occ. eigenvalues -- -0.78237 -0.76329 -0.74640 -0.69009 -0.67400 Alpha occ. eigenvalues -- -0.65624 -0.65541 -0.65309 -0.64195 -0.62285 Alpha occ. eigenvalues -- -0.61568 -0.60385 -0.58142 -0.57409 -0.56173 Alpha occ. eigenvalues -- -0.55588 -0.55198 -0.53392 -0.53163 -0.51230 Alpha occ. eigenvalues -- -0.50909 -0.49796 -0.49146 -0.48794 -0.48116 Alpha occ. eigenvalues -- -0.47773 -0.46943 -0.46205 -0.45910 -0.45337 Alpha occ. eigenvalues -- -0.44854 -0.44651 -0.44462 -0.44271 -0.43545 Alpha occ. eigenvalues -- -0.42545 -0.41661 -0.41354 -0.40313 -0.40117 Alpha occ. eigenvalues -- -0.38825 -0.38605 -0.38189 -0.37814 -0.37454 Alpha occ. eigenvalues -- -0.37207 -0.37050 -0.36854 -0.36459 -0.35774 Alpha occ. eigenvalues -- -0.34740 -0.33840 -0.31635 -0.30889 -0.30536 Alpha occ. eigenvalues -- -0.30199 -0.29363 -0.28658 -0.28251 -0.28107 Alpha occ. eigenvalues -- -0.27272 -0.25912 -0.23867 Alpha virt. eigenvalues -- -0.06588 -0.03105 -0.01694 -0.01547 -0.00645 Alpha virt. eigenvalues -- -0.00337 0.01418 0.03091 0.03659 0.04290 Alpha virt. eigenvalues -- 0.08281 0.08982 0.10247 0.10665 0.10939 Alpha virt. eigenvalues -- 0.12646 0.13029 0.13356 0.13950 0.14634 Alpha virt. eigenvalues -- 0.14996 0.15398 0.15652 0.15895 0.16899 Alpha virt. eigenvalues -- 0.17401 0.17590 0.17651 0.18135 0.18557 Alpha virt. eigenvalues -- 0.19007 0.19930 0.20423 0.20890 0.21389 Alpha virt. eigenvalues -- 0.21849 0.22268 0.22503 0.23699 0.24577 Alpha virt. eigenvalues -- 0.25292 0.25446 0.26148 0.27170 0.27491 Alpha virt. eigenvalues -- 0.29069 0.30183 0.30453 0.30678 0.32408 Alpha virt. eigenvalues -- 0.33032 0.33690 0.34481 0.35516 0.36876 Alpha virt. eigenvalues -- 0.37997 0.38283 0.39102 0.40057 0.40461 Alpha virt. eigenvalues -- 0.43659 0.43818 0.44299 0.45476 0.48394 Alpha virt. eigenvalues -- 0.48845 0.50113 0.50394 0.51069 0.51938 Alpha virt. eigenvalues -- 0.52012 0.52261 0.52708 0.53470 0.54181 Alpha virt. eigenvalues -- 0.54321 0.54628 0.55064 0.55456 0.56291 Alpha virt. eigenvalues -- 0.56720 0.57573 0.57841 0.58471 0.58505 Alpha virt. eigenvalues -- 0.58724 0.59270 0.59517 0.59904 0.60342 Alpha virt. eigenvalues -- 0.61332 0.61395 0.62209 0.62311 0.63430 Alpha virt. eigenvalues -- 0.63831 0.64670 0.65351 0.65674 0.65807 Alpha virt. eigenvalues -- 0.66012 0.66512 0.66715 0.67317 0.68103 Alpha virt. eigenvalues -- 0.68932 0.70269 0.71218 0.71963 0.72791 Alpha virt. eigenvalues -- 0.72982 0.73994 0.74791 0.75276 0.76309 Alpha virt. eigenvalues -- 0.76914 0.77443 0.78446 0.78781 0.79162 Alpha virt. eigenvalues -- 0.79390 0.79815 0.80200 0.80997 0.81409 Alpha virt. eigenvalues -- 0.81995 0.82747 0.82850 0.83344 0.83910 Alpha virt. eigenvalues -- 0.84182 0.84544 0.84824 0.85987 0.86467 Alpha virt. eigenvalues -- 0.87119 0.87231 0.88303 0.88554 0.88718 Alpha virt. eigenvalues -- 0.89046 0.89717 0.90624 0.90735 0.91485 Alpha virt. eigenvalues -- 0.92355 0.93548 0.93839 0.95236 0.95792 Alpha virt. eigenvalues -- 0.95950 0.96995 0.98380 0.98576 0.99231 Alpha virt. eigenvalues -- 1.00081 1.00207 1.00996 1.02166 1.02643 Alpha virt. eigenvalues -- 1.04289 1.04737 1.05554 1.07559 1.09088 Alpha virt. eigenvalues -- 1.10043 1.11739 1.12582 1.13278 1.14122 Alpha virt. eigenvalues -- 1.15435 1.15921 1.16968 1.17115 1.18113 Alpha virt. eigenvalues -- 1.19287 1.19825 1.21287 1.21931 1.22334 Alpha virt. eigenvalues -- 1.23259 1.23514 1.24245 1.25613 1.27051 Alpha virt. eigenvalues -- 1.28048 1.28858 1.29517 1.30953 1.31509 Alpha virt. eigenvalues -- 1.32064 1.32636 1.34542 1.35381 1.36117 Alpha virt. eigenvalues -- 1.36877 1.36947 1.37340 1.37875 1.38331 Alpha virt. eigenvalues -- 1.38620 1.39175 1.39711 1.40044 1.41660 Alpha virt. eigenvalues -- 1.43078 1.43286 1.43675 1.44768 1.45605 Alpha virt. eigenvalues -- 1.46131 1.47735 1.48647 1.49377 1.50256 Alpha virt. eigenvalues -- 1.51751 1.51978 1.52211 1.53552 1.54284 Alpha virt. eigenvalues -- 1.57467 1.59592 1.61069 1.62740 1.63016 Alpha virt. eigenvalues -- 1.64646 1.66064 1.67626 1.68717 1.70477 Alpha virt. eigenvalues -- 1.72235 1.73215 1.74956 1.75042 1.75390 Alpha virt. eigenvalues -- 1.76559 1.77078 1.77265 1.78708 1.79686 Alpha virt. eigenvalues -- 1.80343 1.80717 1.81014 1.81481 1.81988 Alpha virt. eigenvalues -- 1.82456 1.83170 1.84991 1.85756 1.86305 Alpha virt. eigenvalues -- 1.87521 1.88546 1.89147 1.90224 1.91490 Alpha virt. eigenvalues -- 1.91707 1.92514 1.92936 1.93215 1.93270 Alpha virt. eigenvalues -- 1.93544 1.94163 1.95497 1.95962 1.96594 Alpha virt. eigenvalues -- 1.96883 1.97809 1.98155 1.98911 2.00248 Alpha virt. eigenvalues -- 2.00962 2.01514 2.02592 2.04127 2.05177 Alpha virt. eigenvalues -- 2.05568 2.06229 2.06532 2.06876 2.08334 Alpha virt. eigenvalues -- 2.09176 2.09823 2.10756 2.11146 2.11989 Alpha virt. eigenvalues -- 2.12445 2.12992 2.15037 2.15399 2.16208 Alpha virt. eigenvalues -- 2.18229 2.18994 2.21012 2.22133 2.22882 Alpha virt. eigenvalues -- 2.24131 2.24713 2.24955 2.25791 2.26299 Alpha virt. eigenvalues -- 2.27251 2.27762 2.28274 2.28983 2.29513 Alpha virt. eigenvalues -- 2.30102 2.31115 2.31575 2.33106 2.33191 Alpha virt. eigenvalues -- 2.35389 2.35544 2.35724 2.37338 2.37968 Alpha virt. eigenvalues -- 2.39340 2.39870 2.40155 2.41087 2.41577 Alpha virt. eigenvalues -- 2.42364 2.44254 2.45390 2.46049 2.46889 Alpha virt. eigenvalues -- 2.47935 2.49030 2.49314 2.50318 2.50520 Alpha virt. eigenvalues -- 2.50960 2.52579 2.53945 2.54272 2.55738 Alpha virt. eigenvalues -- 2.56760 2.57162 2.58128 2.58547 2.58644 Alpha virt. eigenvalues -- 2.58930 2.59578 2.60245 2.61268 2.61577 Alpha virt. eigenvalues -- 2.62146 2.64403 2.64753 2.66070 2.66286 Alpha virt. eigenvalues -- 2.67157 2.68975 2.69525 2.69856 2.70123 Alpha virt. eigenvalues -- 2.72172 2.73263 2.74992 2.75873 2.76341 Alpha virt. eigenvalues -- 2.77651 2.78804 2.79685 2.80508 2.82350 Alpha virt. eigenvalues -- 2.83450 2.83599 2.84516 2.87166 2.89070 Alpha virt. eigenvalues -- 2.89998 2.91620 2.91854 2.94217 2.95114 Alpha virt. eigenvalues -- 2.98025 2.98496 3.02479 3.05169 3.05425 Alpha virt. eigenvalues -- 3.05872 3.07129 3.09173 3.11158 3.13234 Alpha virt. eigenvalues -- 3.14389 3.18591 3.19699 3.20005 3.20443 Alpha virt. eigenvalues -- 3.24616 3.25995 3.26910 3.31148 3.32619 Alpha virt. eigenvalues -- 3.36160 3.36604 3.39544 3.40805 3.46705 Alpha virt. eigenvalues -- 3.47497 3.48146 3.48666 3.51012 3.52681 Alpha virt. eigenvalues -- 3.54720 3.56608 3.58046 3.78883 3.82173 Alpha virt. eigenvalues -- 3.84465 3.97651 4.04085 4.06514 4.09489 Alpha virt. eigenvalues -- 4.10261 4.11148 4.14989 4.16422 4.16803 Alpha virt. eigenvalues -- 4.19157 4.19633 4.24889 4.29146 4.33085 Alpha virt. eigenvalues -- 4.37441 4.38553 4.43003 4.43549 4.45046 Alpha virt. eigenvalues -- 4.45622 4.50000 4.53878 4.61985 4.64863 Alpha virt. eigenvalues -- 4.65663 4.77646 4.87988 4.91819 5.33273 Alpha virt. eigenvalues -- 5.73236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.338922 -0.000065 -0.000000 0.000003 0.000039 -0.082973 2 F -0.000065 9.108617 -0.000001 0.000014 -0.001177 -0.000000 3 F -0.000000 -0.000001 9.082596 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.227120 -0.005543 0.003613 5 N 0.000039 -0.001177 -0.000000 -0.005543 6.763918 0.000012 6 N -0.082973 -0.000000 -0.000000 0.003613 0.000012 6.897240 7 N -0.000002 -0.000006 -0.000000 -0.016926 0.257924 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.076059 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002793 -0.000071 0.000000 0.222789 -0.040760 -0.004015 11 C -0.064083 -0.005506 -0.000000 -0.063048 0.003881 -0.065008 12 C 0.002955 -0.001820 -0.000000 -0.044333 0.232880 -0.003893 13 C -0.000244 -0.057781 0.000014 -0.055076 -0.012601 0.000050 14 C 0.003519 0.000088 -0.000000 -0.003634 -0.000092 -0.006738 15 C 0.294092 -0.000042 0.000000 -0.004169 0.000407 0.442527 16 C -0.000060 0.268113 0.003337 0.003191 -0.000751 -0.000002 17 C 0.000004 0.003033 0.003232 -0.007857 0.000796 0.000003 18 C -0.088696 -0.000000 -0.000000 0.000341 -0.000006 0.429074 19 C -0.000001 -0.037514 -0.037214 -0.000052 -0.000055 0.000000 20 C -0.000000 -0.000035 -0.041047 0.000934 0.000007 0.000000 21 C -0.000002 0.000433 0.000000 -0.000221 0.382084 -0.000000 22 C 0.317253 0.000000 0.000000 -0.000013 -0.000001 -0.109486 23 C -0.000000 0.002553 0.287706 -0.000015 0.000026 0.000000 24 C 0.003175 -0.000000 -0.000000 0.000030 -0.000000 -0.069288 25 C 0.000000 -0.000001 0.000000 0.000229 -0.109861 -0.000000 26 C 0.000237 0.000000 0.000000 0.000000 0.000000 0.004683 27 C 0.000134 -0.000000 0.000000 -0.000156 0.000000 -0.008437 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001015 0.012201 0.000000 0.003103 0.000004 0.003737 33 H -0.002093 0.000183 0.000000 -0.000403 -0.035680 0.002061 34 H 0.001684 0.011124 0.000000 0.003477 -0.032529 0.000193 35 H 0.000240 -0.000002 -0.000000 0.007632 -0.000002 0.007906 36 H -0.000167 0.000006 0.000000 -0.000407 -0.000001 0.000268 37 H 0.000888 -0.000000 0.000000 0.000209 0.000001 -0.000252 38 H 0.000012 0.000002 0.000000 0.286988 -0.008395 0.000021 39 H 0.000000 -0.000019 -0.000021 0.020716 0.000046 -0.000000 40 H 0.000000 -0.000528 -0.001565 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000922 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001717 -0.000000 0.000001 -0.041317 0.000000 43 H -0.028617 0.000000 -0.000000 -0.000000 0.000000 0.003909 44 H 0.000000 -0.000000 0.000000 0.000005 0.005044 -0.000000 45 H -0.000046 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000124 -0.000000 -0.000000 0.000682 -0.000000 0.017181 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 -0.002793 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3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000682 -0.000000 -0.000000 5 N 0.000000 0.005044 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003909 -0.000000 0.000010 0.017181 0.000001 -0.000003 7 N 0.000000 -0.047149 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040275 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000546 0.000527 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000074 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000001 -0.000000 -0.000000 15 C 0.002392 -0.000000 -0.000001 -0.000451 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 18 C -0.006084 0.000000 -0.009934 -0.011201 -0.000161 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006020 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364157 -0.000000 0.004582 0.000679 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005403 0.000000 -0.034352 -0.041026 0.002595 0.002868 25 C 0.000000 0.404373 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002428 -0.000000 0.374440 0.004627 -0.027178 0.000457 27 C -0.000177 0.000000 0.004560 0.375070 0.000518 -0.027781 28 C 0.000065 -0.000000 -0.031856 0.000387 0.379769 0.003900 29 C 0.000002 -0.000000 0.000470 -0.033664 0.003829 0.380491 30 C 0.000000 0.000000 0.003356 0.003570 -0.039710 -0.040641 31 C 0.000000 0.000000 -0.000194 -0.000176 -0.005319 -0.005497 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000003 -0.000000 0.000043 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000187 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000103 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461662 -0.000000 0.002030 -0.000010 -0.000001 0.000000 44 H -0.000000 0.497017 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002030 -0.000000 0.529939 -0.000129 -0.004111 0.000015 46 H -0.000010 -0.000000 -0.000129 0.521276 0.000014 -0.004153 47 H -0.000001 0.000000 -0.004111 0.000014 0.515905 -0.000131 48 H 0.000000 0.000000 0.000015 -0.004153 -0.000131 0.518173 Mulliken charges: 1 1 S 0.307558 2 F -0.303530 3 F -0.296115 4 O -0.579212 5 N -0.282240 6 N -0.463090 7 N -0.327248 8 N -0.513234 9 N -0.540689 10 C 0.218066 11 C -0.149476 12 C -0.122572 13 C -0.010790 14 C -0.382065 15 C 0.034384 16 C 0.340651 17 C -0.150407 18 C 0.253894 19 C -0.242016 20 C -0.193048 21 C 0.273035 22 C -0.391051 23 C 0.361323 24 C 0.053239 25 C 0.206659 26 C -0.157066 27 C -0.146405 28 C -0.118786 29 C -0.113727 30 C 0.039058 31 C 0.281265 32 H 0.164738 33 H 0.198661 34 H 0.186464 35 H 0.161647 36 H 0.144334 37 H 0.146080 38 H 0.349520 39 H 0.163155 40 H 0.180545 41 H 0.166545 42 H 0.199427 43 H 0.203688 44 H 0.175206 45 H 0.161222 46 H 0.167042 47 H 0.173432 48 H 0.171931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307558 2 F -0.303530 3 F -0.296115 4 O -0.229693 5 N -0.282240 6 N -0.463090 7 N -0.327248 8 N -0.513234 9 N -0.540689 10 C 0.218066 11 C 0.015262 12 C 0.262554 13 C -0.010790 14 C 0.069996 15 C 0.034384 16 C 0.340651 17 C 0.012748 18 C 0.253894 19 C -0.061472 20 C -0.026503 21 C 0.472462 22 C -0.187363 23 C 0.361323 24 C 0.053239 25 C 0.381865 26 C 0.004156 27 C 0.020637 28 C 0.054647 29 C 0.058204 30 C 0.039058 31 C 0.281265 Electronic spatial extent (au): = 17106.1952 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1837 Y= -3.3829 Z= 5.5019 Tot= 8.2817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.8337 YY= -189.5414 ZZ= -165.3323 XY= -5.1098 XZ= 26.6361 YZ= -5.8336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9312 YY= 12.3611 ZZ= 36.5701 XY= -5.1098 XZ= 26.6361 YZ= -5.8336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -595.6053 YYY= 12.9715 ZZZ= -37.2225 XYY= 7.3714 XXY= -154.9115 XXZ= 230.8647 XZZ= -31.9673 YZZ= 13.7183 YYZ= -33.5479 XYZ= 22.8965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25081.4663 YYYY= -2756.6872 ZZZZ= -1952.5076 XXXY= -682.0266 XXXZ= 1698.3065 YYYX= 369.6294 YYYZ= 96.6302 ZZZX= 69.2036 ZZZY= 174.3172 XXYY= -3818.0513 XXZZ= -3363.2978 YYZZ= -782.8001 XXYZ= 116.8146 YYXZ= 60.8173 ZZXY= -34.3619 N-N= 3.115584550368D+03 E-N=-1.043129941325D+04 KE= 1.781317208856D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001182984 0.000570904 -0.001349552 2 9 -0.000399499 0.000075551 -0.001895230 3 9 -0.002332172 -0.000186876 -0.000646641 4 8 0.001332394 0.001339516 -0.001720318 5 7 -0.002073901 0.000802944 0.000693424 6 7 0.000893083 0.000386137 -0.001964239 7 7 -0.000973185 0.001264111 0.000348778 8 7 -0.000394010 0.001156806 -0.001143923 9 7 0.001371263 0.000483516 -0.000675317 10 6 -0.001296948 -0.000799695 0.002050922 11 6 -0.000507483 -0.000003634 0.000524966 12 6 0.000275852 -0.001196501 0.000848064 13 6 0.000325972 0.000150290 -0.000552942 14 6 -0.000185826 -0.000003728 0.000425511 15 6 -0.001778888 -0.000736609 0.002391591 16 6 0.000438381 -0.000402958 0.002290105 17 6 0.000626195 0.000005363 0.000239081 18 6 0.000259872 -0.000080943 0.000677164 19 6 -0.000830431 -0.000019279 -0.000071141 20 6 -0.001014918 0.000140516 -0.000905248 21 6 0.001896137 -0.004197754 0.002810847 22 6 -0.000123996 -0.000228402 0.000142822 23 6 0.003432031 0.000178898 0.001124997 24 6 -0.000764516 -0.000040742 0.000298986 25 6 0.001292517 0.001457733 -0.002985833 26 6 0.000586301 -0.000527119 0.001219519 27 6 0.000450817 0.000117898 -0.000292332 28 6 0.001285376 -0.000114735 0.000804473 29 6 -0.000306303 0.000708362 -0.002163448 30 6 -0.000167315 -0.000070146 0.000124322 31 6 -0.002405369 -0.000770546 0.000976353 32 1 0.000423653 -0.000011071 -0.000471222 33 1 -0.000364201 0.000341677 0.000411759 34 1 0.000258495 0.000342635 -0.000244225 35 1 -0.000137060 -0.000466088 -0.000410494 36 1 0.000125430 -0.000074443 -0.000049952 37 1 -0.000150233 0.000090971 0.000026858 38 1 -0.000620523 -0.000193818 -0.000416896 39 1 -0.000609476 0.000166111 -0.000394179 40 1 0.000095055 -0.000038508 0.000274272 41 1 0.000306103 0.000041310 -0.000259619 42 1 0.000328290 -0.000063075 0.000136536 43 1 -0.000011917 -0.000151156 0.000349717 44 1 0.000099083 0.000098543 -0.000317092 45 1 0.000234021 0.000313741 -0.000284983 46 1 0.000769788 0.000412790 -0.000434127 47 1 -0.000380180 -0.000228332 0.000498385 48 1 -0.000460746 -0.000040170 -0.000040501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004197754 RMS 0.001002500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003691878 RMS 0.000633478 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 0.00347 0.00375 0.00743 Eigenvalues --- 0.01123 0.01194 0.01269 0.01398 0.01620 Eigenvalues --- 0.01693 0.01694 0.01694 0.01771 0.01794 Eigenvalues --- 0.01984 0.02059 0.02062 0.02124 0.02132 Eigenvalues --- 0.02164 0.02166 0.02168 0.02172 0.02178 Eigenvalues --- 0.02199 0.02203 0.02216 0.02222 0.02224 Eigenvalues --- 0.02240 0.02248 0.02261 0.02285 0.02379 Eigenvalues --- 0.02489 0.02535 0.02566 0.03937 0.04511 Eigenvalues --- 0.04767 0.05061 0.05448 0.05643 0.05719 Eigenvalues --- 0.05788 0.06244 0.06865 0.09159 0.12570 Eigenvalues --- 0.15998 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 0.16522 Eigenvalues --- 0.16734 0.16942 0.18065 0.21983 0.22000 Eigenvalues --- 0.22377 0.22967 0.23128 0.23504 0.23682 Eigenvalues --- 0.23910 0.24000 0.24617 0.24634 0.24995 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27051 0.27709 0.29270 Eigenvalues --- 0.29466 0.29739 0.32199 0.33395 0.34143 Eigenvalues --- 0.34432 0.34445 0.34487 0.34718 0.34910 Eigenvalues --- 0.35283 0.35337 0.35348 0.35371 0.35448 Eigenvalues --- 0.35450 0.35548 0.35880 0.35881 0.35886 Eigenvalues --- 0.36024 0.39179 0.41013 0.41527 0.42267 Eigenvalues --- 0.42828 0.43016 0.44736 0.45211 0.45309 Eigenvalues --- 0.46538 0.46646 0.47062 0.47413 0.47579 Eigenvalues --- 0.47631 0.47873 0.48005 0.49090 0.51890 Eigenvalues --- 0.52097 0.53673 0.55095 0.57369 0.58258 Eigenvalues --- 0.61092 0.65706 1.25972 RFO step: Lambda=-5.77649274D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07155081 RMS(Int)= 0.00118907 Iteration 2 RMS(Cart)= 0.00227214 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00094 0.00000 -0.00306 -0.00306 3.30820 R2 3.24101 -0.00102 0.00000 -0.00341 -0.00341 3.23759 R3 2.56331 -0.00193 0.00000 -0.00358 -0.00358 2.55973 R4 2.53085 0.00242 0.00000 0.00422 0.00422 2.53507 R5 2.65583 0.00244 0.00000 0.00545 0.00545 2.66128 R6 1.84507 -0.00005 0.00000 -0.00009 -0.00009 1.84498 R7 2.55118 0.00170 0.00000 0.00273 0.00273 2.55391 R8 2.72685 0.00044 0.00000 0.00112 0.00112 2.72796 R9 2.53853 -0.00222 0.00000 -0.00407 -0.00407 2.53446 R10 2.44670 0.00247 0.00000 0.00381 0.00381 2.45051 R11 2.59736 0.00152 0.00000 0.00322 0.00322 2.60058 R12 2.50224 -0.00086 0.00000 -0.00145 -0.00145 2.50079 R13 2.49533 0.00369 0.00000 0.00619 0.00619 2.50152 R14 2.55548 0.00155 0.00000 0.00315 0.00315 2.55863 R15 2.19739 0.00160 0.00000 0.00127 0.00127 2.19866 R16 2.94261 0.00057 0.00000 0.00210 0.00210 2.94471 R17 2.92779 0.00044 0.00000 0.00159 0.00159 2.92939 R18 2.89442 0.00013 0.00000 0.00043 0.00043 2.89485 R19 2.89041 0.00027 0.00000 0.00090 0.00090 2.89131 R20 2.83781 0.00070 0.00000 0.00217 0.00217 2.83998 R21 2.07090 -0.00058 0.00000 -0.00170 -0.00170 2.06920 R22 2.06515 -0.00024 0.00000 -0.00069 -0.00069 2.06447 R23 2.05822 -0.00042 0.00000 -0.00121 -0.00121 2.05701 R24 2.63488 0.00041 0.00000 0.00089 0.00089 2.63577 R25 2.63731 0.00066 0.00000 0.00146 0.00146 2.63877 R26 2.06135 0.00002 0.00000 0.00005 0.00005 2.06140 R27 2.06607 -0.00008 0.00000 -0.00025 -0.00025 2.06583 R28 2.06586 -0.00012 0.00000 -0.00036 -0.00036 2.06550 R29 2.61794 0.00016 0.00000 0.00032 0.00032 2.61825 R30 2.62914 0.00028 0.00000 0.00061 0.00061 2.62975 R31 2.04954 -0.00010 0.00000 -0.00028 -0.00028 2.04926 R32 2.59475 -0.00002 0.00000 -0.00017 -0.00018 2.59458 R33 2.77344 0.00024 0.00000 0.00066 0.00066 2.77411 R34 2.62500 0.00007 0.00000 0.00011 0.00011 2.62511 R35 2.04794 0.00014 0.00000 0.00040 0.00040 2.04834 R36 2.62319 0.00018 0.00000 0.00037 0.00037 2.62357 R37 2.04950 0.00015 0.00000 0.00043 0.00043 2.04993 R38 2.04260 0.00001 0.00000 0.00002 0.00002 2.04263 R39 2.04270 0.00026 0.00000 0.00073 0.00073 2.04343 R40 2.64961 0.00112 0.00000 0.00247 0.00247 2.65208 R41 2.65058 0.00148 0.00000 0.00327 0.00326 2.65385 R42 2.04269 0.00029 0.00000 0.00081 0.00081 2.04350 R43 2.61879 -0.00026 0.00000 -0.00053 -0.00053 2.61826 R44 2.05218 -0.00038 0.00000 -0.00107 -0.00107 2.05110 R45 2.61991 -0.00047 0.00000 -0.00099 -0.00099 2.61892 R46 2.05076 -0.00042 0.00000 -0.00119 -0.00119 2.04958 R47 2.65004 0.00114 0.00000 0.00254 0.00254 2.65258 R48 2.05113 -0.00005 0.00000 -0.00015 -0.00015 2.05098 R49 2.64876 0.00076 0.00000 0.00168 0.00168 2.65044 R50 2.05131 0.00002 0.00000 0.00004 0.00004 2.05136 R51 2.70200 -0.00110 0.00000 -0.00268 -0.00268 2.69932 A1 1.55854 0.00108 0.00000 0.00320 0.00320 1.56174 A2 1.86284 -0.00007 0.00000 -0.00042 -0.00042 1.86242 A3 2.08935 0.00003 0.00000 0.00075 0.00075 2.09010 A4 1.91052 0.00064 0.00000 0.00212 0.00211 1.91263 A5 2.27037 -0.00066 0.00000 -0.00202 -0.00202 2.26834 A6 1.95850 -0.00077 0.00000 -0.00173 -0.00173 1.95677 A7 1.78835 0.00154 0.00000 0.00518 0.00518 1.79353 A8 1.78799 0.00127 0.00000 0.00719 0.00718 1.79517 A9 1.87845 0.00062 0.00000 0.00596 0.00596 1.88440 A10 1.89977 0.00004 0.00000 0.00119 0.00118 1.90095 A11 1.93772 -0.00051 0.00000 -0.00468 -0.00467 1.93305 A12 1.92295 -0.00040 0.00000 -0.00127 -0.00128 1.92167 A13 1.90533 -0.00008 0.00000 -0.00126 -0.00126 1.90407 A14 1.91929 0.00033 0.00000 0.00015 0.00015 1.91944 A15 1.93723 0.00030 0.00000 0.00418 0.00415 1.94138 A16 1.94249 0.00018 0.00000 0.00498 0.00495 1.94744 A17 1.85767 -0.00011 0.00000 -0.00262 -0.00261 1.85506 A18 1.92405 0.00002 0.00000 0.00307 0.00303 1.92708 A19 1.91431 -0.00038 0.00000 -0.00774 -0.00774 1.90657 A20 1.88616 -0.00004 0.00000 -0.00250 -0.00249 1.88367 A21 1.91935 -0.00041 0.00000 -0.00171 -0.00171 1.91764 A22 1.90372 -0.00030 0.00000 -0.00398 -0.00398 1.89974 A23 1.88482 0.00017 0.00000 0.00055 0.00055 1.88538 A24 1.89269 0.00059 0.00000 0.00474 0.00474 1.89743 A25 1.95476 0.00017 0.00000 0.00200 0.00200 1.95676 A26 1.90801 -0.00025 0.00000 -0.00184 -0.00185 1.90617 A27 2.14643 -0.00053 0.00000 -0.00219 -0.00219 2.14424 A28 2.10262 0.00049 0.00000 0.00189 0.00189 2.10451 A29 2.03412 0.00004 0.00000 0.00030 0.00030 2.03442 A30 1.91479 0.00096 0.00000 0.00681 0.00681 1.92160 A31 1.92909 0.00002 0.00000 -0.00031 -0.00031 1.92877 A32 1.92470 -0.00026 0.00000 -0.00202 -0.00202 1.92268 A33 1.90091 -0.00042 0.00000 -0.00182 -0.00183 1.89908 A34 1.89792 -0.00026 0.00000 -0.00074 -0.00074 1.89718 A35 1.89592 -0.00006 0.00000 -0.00203 -0.00203 1.89389 A36 1.98406 -0.00049 0.00000 -0.00129 -0.00130 1.98276 A37 2.12271 -0.00018 0.00000 -0.00095 -0.00097 2.12174 A38 2.17619 0.00067 0.00000 0.00244 0.00242 2.17861 A39 2.08204 -0.00014 0.00000 -0.00056 -0.00056 2.08148 A40 2.04519 0.00016 0.00000 0.00062 0.00062 2.04581 A41 2.15592 -0.00002 0.00000 -0.00003 -0.00003 2.15588 A42 2.13173 0.00003 0.00000 0.00033 0.00032 2.13205 A43 2.05084 0.00072 0.00000 0.00441 0.00441 2.05524 A44 2.10059 -0.00075 0.00000 -0.00471 -0.00471 2.09588 A45 2.00078 0.00022 0.00000 0.00101 0.00100 2.00177 A46 2.07047 0.00123 0.00000 0.00486 0.00486 2.07533 A47 2.21180 -0.00144 0.00000 -0.00579 -0.00579 2.20601 A48 2.05019 -0.00029 0.00000 -0.00136 -0.00136 2.04883 A49 2.11262 -0.00012 0.00000 -0.00095 -0.00095 2.11167 A50 2.12038 0.00041 0.00000 0.00231 0.00231 2.12268 A51 2.06878 -0.00047 0.00000 -0.00203 -0.00202 2.06676 A52 2.12448 -0.00015 0.00000 -0.00135 -0.00135 2.12313 A53 2.08992 0.00061 0.00000 0.00338 0.00338 2.09330 A54 1.92990 -0.00141 0.00000 -0.00588 -0.00588 1.92402 A55 2.13975 0.00041 0.00000 0.00112 0.00112 2.14087 A56 2.21353 0.00100 0.00000 0.00476 0.00476 2.21829 A57 1.92289 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2.08917 A76 2.10484 -0.00042 0.00000 -0.00314 -0.00314 2.10170 A77 2.08693 0.00095 0.00000 0.00536 0.00536 2.09229 A78 2.09317 -0.00099 0.00000 -0.00441 -0.00441 2.08876 A79 2.10344 0.00002 0.00000 -0.00075 -0.00076 2.10268 A80 2.08658 0.00097 0.00000 0.00516 0.00516 2.09174 A81 2.09147 0.00118 0.00000 0.00482 0.00482 2.09629 A82 2.09394 -0.00033 0.00000 -0.00137 -0.00137 2.09257 A83 2.09777 -0.00085 0.00000 -0.00345 -0.00345 2.09432 A84 3.14037 0.00005 0.00000 0.00262 0.00262 3.14300 A85 3.14083 -0.00000 0.00000 -0.00009 -0.00009 3.14074 D1 0.00546 -0.00006 0.00000 -0.00241 -0.00241 0.00304 D2 -3.11451 -0.00020 0.00000 -0.01192 -0.01190 -3.12641 D3 -0.00536 0.00008 0.00000 0.00441 0.00441 -0.00095 D4 3.12376 0.00007 0.00000 0.00332 0.00332 3.12708 D5 -2.82887 -0.00043 0.00000 -0.02808 -0.02809 -2.85695 D6 -0.74496 -0.00052 0.00000 -0.02554 -0.02553 -0.77049 D7 1.37007 -0.00041 0.00000 -0.02752 -0.02752 1.34256 D8 3.00285 -0.00009 0.00000 -0.00147 -0.00149 3.00136 D9 0.01654 -0.00010 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-0.00484 -3.13041 D28 -0.00963 0.00002 0.00000 0.00017 0.00018 -0.00945 D29 3.14020 0.00000 0.00000 0.00035 0.00035 3.14055 D30 -0.89789 -0.00024 0.00000 -0.05878 -0.05879 -0.95668 D31 1.25204 0.00013 0.00000 -0.04828 -0.04827 1.20377 D32 -2.98001 0.00012 0.00000 -0.05017 -0.05017 -3.03018 D33 -2.96697 -0.00043 0.00000 -0.06302 -0.06303 -3.03000 D34 -0.81703 -0.00006 0.00000 -0.05252 -0.05251 -0.86954 D35 1.23410 -0.00007 0.00000 -0.05441 -0.05441 1.17969 D36 1.20687 -0.00053 0.00000 -0.06162 -0.06162 1.14525 D37 -2.92637 -0.00017 0.00000 -0.05111 -0.05111 -2.97748 D38 -0.87524 -0.00018 0.00000 -0.05300 -0.05300 -0.92825 D39 1.24686 -0.00049 0.00000 -0.03202 -0.03202 1.21484 D40 -0.83342 -0.00024 0.00000 -0.02904 -0.02903 -0.86246 D41 -2.94045 -0.00044 0.00000 -0.03117 -0.03117 -2.97162 D42 -2.98037 0.00005 0.00000 -0.02482 -0.02482 -3.00519 D43 1.22253 0.00030 0.00000 -0.02184 -0.02184 1.20069 D44 -0.88450 0.00010 0.00000 -0.02397 -0.02398 -0.90848 D45 -0.87941 -0.00009 0.00000 -0.02710 -0.02710 -0.90651 D46 -2.95970 0.00016 0.00000 -0.02412 -0.02412 -2.98381 D47 1.21646 -0.00004 0.00000 -0.02625 -0.02625 1.19021 D48 -3.03477 -0.00009 0.00000 -0.05985 -0.05985 -3.09462 D49 0.10266 -0.00010 0.00000 -0.06035 -0.06035 0.04232 D50 1.18033 -0.00049 0.00000 -0.06356 -0.06356 1.11677 D51 -1.96542 -0.00050 0.00000 -0.06406 -0.06406 -2.02948 D52 -0.93125 -0.00016 0.00000 -0.06129 -0.06129 -0.99254 D53 2.20618 -0.00016 0.00000 -0.06179 -0.06179 2.14440 D54 1.11611 0.00022 0.00000 0.00851 0.00851 1.12463 D55 -0.98037 0.00011 0.00000 0.00660 0.00660 -0.97377 D56 -3.07704 0.00034 0.00000 0.01063 0.01064 -3.06640 D57 -1.04439 -0.00023 0.00000 -0.00296 -0.00296 -1.04736 D58 -3.14088 -0.00034 0.00000 -0.00488 -0.00488 3.13743 D59 1.04564 -0.00011 0.00000 -0.00084 -0.00084 1.04480 D60 -3.11923 0.00004 0.00000 0.00302 0.00302 -3.11622 D61 1.06746 -0.00007 0.00000 0.00111 0.00110 1.06857 D62 -1.02920 0.00016 0.00000 0.00514 0.00514 -1.02406 D63 1.88995 -0.00012 0.00000 0.00165 0.00164 1.89159 D64 -1.22756 -0.00025 0.00000 -0.00888 -0.00889 -1.23645 D65 -2.23578 0.00041 0.00000 0.01269 0.01269 -2.22308 D66 0.92990 0.00027 0.00000 0.00216 0.00216 0.93206 D67 -0.14384 -0.00007 0.00000 0.00353 0.00354 -0.14030 D68 3.02185 -0.00020 0.00000 -0.00699 -0.00700 3.01485 D69 -0.00090 -0.00013 0.00000 -0.00578 -0.00578 -0.00668 D70 3.13232 -0.00003 0.00000 -0.00140 -0.00140 3.13092 D71 -3.13848 -0.00012 0.00000 -0.00530 -0.00530 3.13940 D72 -0.00526 -0.00002 0.00000 -0.00092 -0.00092 -0.00619 D73 -3.13499 0.00003 0.00000 0.00158 0.00158 -3.13341 D74 0.01421 -0.00007 0.00000 -0.00311 -0.00312 0.01109 D75 0.00271 0.00002 0.00000 0.00110 0.00111 0.00381 D76 -3.13128 -0.00008 0.00000 -0.00359 -0.00360 -3.13487 D77 3.13678 0.00011 0.00000 0.00499 0.00499 -3.14142 D78 -0.00200 0.00008 0.00000 0.00360 0.00360 0.00160 D79 0.00340 0.00002 0.00000 0.00069 0.00069 0.00409 D80 -3.13538 -0.00002 0.00000 -0.00069 -0.00069 -3.13607 D81 0.00150 -0.00002 0.00000 -0.00108 -0.00108 0.00042 D82 3.14157 -0.00002 0.00000 -0.00068 -0.00067 3.14090 D83 3.13527 0.00009 0.00000 0.00378 0.00377 3.13904 D84 -0.00784 0.00010 0.00000 0.00418 0.00417 -0.00367 D85 0.00451 -0.00010 0.00000 -0.00568 -0.00568 -0.00117 D86 -3.12335 -0.00008 0.00000 -0.00445 -0.00444 -3.12779 D87 3.12730 -0.00000 0.00000 -0.00022 -0.00024 3.12707 D88 -0.00056 0.00001 0.00000 0.00101 0.00100 0.00045 D89 -2.95467 0.00002 0.00000 0.00102 0.00103 -2.95365 D90 0.19048 0.00002 0.00000 0.00115 0.00115 0.19163 D91 0.20639 -0.00007 0.00000 -0.00458 -0.00458 0.20180 D92 -2.93164 -0.00006 0.00000 -0.00446 -0.00446 -2.93610 D93 3.14147 0.00002 0.00000 0.00105 0.00105 -3.14067 D94 0.00119 -0.00001 0.00000 -0.00063 -0.00062 0.00057 D95 -0.00296 0.00006 0.00000 0.00244 0.00244 -0.00052 D96 3.13995 0.00002 0.00000 0.00076 0.00076 3.14072 D97 3.13938 -0.00002 0.00000 -0.00087 -0.00087 3.13851 D98 -0.00354 0.00002 0.00000 0.00082 0.00082 -0.00272 D99 -0.00072 -0.00003 0.00000 -0.00126 -0.00126 -0.00198 D100 3.13954 0.00001 0.00000 0.00043 0.00043 3.13997 D101 -3.12825 -0.00002 0.00000 -0.00100 -0.00099 -3.12924 D102 0.02918 -0.00009 0.00000 -0.00389 -0.00389 0.02530 D103 0.00978 -0.00002 0.00000 -0.00111 -0.00111 0.00867 D104 -3.11597 -0.00009 0.00000 -0.00400 -0.00400 -3.11997 D105 3.12959 0.00003 0.00000 0.00157 0.00157 3.13116 D106 -0.00941 0.00006 0.00000 0.00293 0.00294 -0.00647 D107 -0.00854 0.00004 0.00000 0.00170 0.00170 -0.00684 D108 3.13564 0.00007 0.00000 0.00307 0.00307 3.13871 D109 -0.00425 -0.00001 0.00000 -0.00028 -0.00028 -0.00453 D110 -3.13874 -0.00003 0.00000 -0.00120 -0.00120 -3.13994 D111 3.12168 0.00006 0.00000 0.00261 0.00261 3.12428 D112 -0.01281 0.00004 0.00000 0.00169 0.00169 -0.01113 D113 0.00180 -0.00002 0.00000 -0.00090 -0.00090 0.00089 D114 -3.13812 0.00001 0.00000 0.00041 0.00040 -3.13772 D115 3.14074 -0.00005 0.00000 -0.00228 -0.00228 3.13846 D116 0.00082 -0.00002 0.00000 -0.00097 -0.00097 -0.00015 D117 -0.00264 0.00002 0.00000 0.00109 0.00109 -0.00155 D118 -3.14086 -0.00000 0.00000 -0.00028 -0.00028 -3.14114 D119 3.13192 0.00004 0.00000 0.00196 0.00197 3.13389 D120 -0.00630 0.00001 0.00000 0.00060 0.00060 -0.00570 D121 0.00386 -0.00001 0.00000 -0.00050 -0.00050 0.00336 D122 -3.14111 0.00002 0.00000 0.00087 0.00087 -3.14024 D123 -3.13939 -0.00004 0.00000 -0.00180 -0.00180 -3.14119 D124 -0.00117 -0.00001 0.00000 -0.00043 -0.00043 -0.00161 Item Value Threshold Converged? Maximum Force 0.003692 0.000002 NO RMS Force 0.000633 0.000001 NO Maximum Displacement 0.371558 0.000006 NO RMS Displacement 0.071650 0.000004 NO Predicted change in Energy=-3.067509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.773482 -1.637499 2.647738 2 9 0 -3.567234 -1.103420 1.732609 3 9 0 -6.933406 -0.943011 -1.523861 4 8 0 -0.766848 0.280458 -1.176481 5 7 0 -2.128798 2.000729 0.767822 6 7 0 1.548058 -1.069834 0.272448 7 7 0 -1.800305 2.712324 -0.333179 8 7 0 -3.696014 3.513576 0.582115 9 7 0 8.586647 0.950584 -1.776071 10 6 0 -1.500393 -0.211757 -0.079709 11 6 0 -0.881339 -1.579497 0.337757 12 6 0 -1.395120 0.799978 1.090044 13 6 0 -2.969550 -0.421669 -0.459451 14 6 0 -0.828200 -2.547926 -0.845574 15 6 0 0.486459 -1.407508 0.936187 16 6 0 -3.933200 -0.850489 0.453195 17 6 0 -3.407835 -0.180098 -1.763068 18 6 0 2.655271 -0.967450 1.083270 19 6 0 -5.267554 -1.033090 0.127895 20 6 0 -4.736075 -0.350742 -2.141513 21 6 0 -3.265207 2.482788 1.292182 22 6 0 2.423178 -1.241938 2.408372 23 6 0 -5.646782 -0.774924 -1.183313 24 6 0 3.937365 -0.572734 0.487084 25 6 0 -2.771369 3.608726 -0.402372 26 6 0 5.141323 -0.663739 1.202486 27 6 0 3.963443 -0.087283 -0.830440 28 6 0 6.339065 -0.272299 0.626406 29 6 0 5.155742 0.305181 -1.417844 30 6 0 6.351063 0.216027 -0.689546 31 6 0 7.583611 0.620224 -1.287735 32 1 0 -1.538349 -1.990647 1.111232 33 1 0 -0.343698 1.057597 1.237121 34 1 0 -1.798475 0.397485 2.017504 35 1 0 -0.156474 -2.163815 -1.614460 36 1 0 -1.823186 -2.677470 -1.279488 37 1 0 -0.463012 -3.524378 -0.517148 38 1 0 -0.984212 1.228892 -1.256640 39 1 0 -2.673264 0.147992 -2.490212 40 1 0 -5.983263 -1.363317 0.871955 41 1 0 -5.067659 -0.160018 -3.156608 42 1 0 -3.726141 2.060188 2.173840 43 1 0 3.115530 -1.220608 3.238721 44 1 0 -2.802245 4.354259 -1.185057 45 1 0 5.147977 -1.054782 2.214972 46 1 0 3.031425 -0.020913 -1.381141 47 1 0 7.267200 -0.346439 1.184094 48 1 0 5.169963 0.683105 -2.435365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468167 0.000000 3 F 8.790943 4.686304 0.000000 4 O 4.547068 4.268499 6.296347 0.000000 5 N 5.019364 3.554667 6.082900 2.931647 0.000000 6 N 2.562072 5.319720 8.670528 3.046551 4.815914 7 N 5.867811 4.685022 6.413106 2.773655 1.351473 8 N 7.125781 4.759924 5.897204 4.703798 2.186174 9 N 9.344186 12.815873 15.637179 9.396619 11.063226 10 C 3.826515 2.889878 5.669033 1.408287 2.451182 11 C 2.842148 3.063706 6.363824 2.401137 3.815643 12 C 3.615320 2.958699 6.367349 2.408684 1.443576 13 C 5.014295 2.372159 4.137260 2.420540 2.842723 14 C 3.949366 4.029384 6.348966 2.848336 4.998486 15 C 1.750624 4.142365 7.830836 2.980499 4.299302 16 C 5.252452 1.354549 3.594239 3.736398 3.388849 17 C 6.250011 3.619073 3.615095 2.744268 3.577337 18 C 2.537253 6.257771 9.936823 4.286566 5.638875 19 C 6.573358 2.339047 2.347653 4.866535 4.411956 20 C 7.412684 4.116009 2.358081 4.133335 4.559773 21 C 5.926661 3.625754 5.755162 4.145643 1.341179 22 C 1.713261 6.029999 10.153693 5.034394 5.824670 23 C 7.526006 3.596530 1.341503 4.992758 4.887472 24 C 3.976469 7.625745 11.061405 5.062115 6.595443 25 C 7.027945 5.234107 6.268860 3.961655 2.089954 26 C 4.702658 8.735750 12.381843 6.438748 7.755191 27 C 4.967569 8.019530 10.952371 4.757166 6.635483 28 C 6.076616 10.002460 13.462243 7.351867 8.768772 29 C 6.285472 9.380822 12.153877 5.927558 7.792082 30 C 6.758878 10.294678 13.361010 7.134838 8.787328 31 C 8.183099 11.680530 14.602851 8.358109 10.023073 32 H 2.798236 2.299926 6.094908 3.314629 4.049400 33 H 3.240597 3.912377 7.419549 2.570695 2.072758 34 H 3.339658 2.337176 6.380103 3.358494 2.059419 35 H 4.394105 4.894956 6.886609 2.557118 5.187365 36 H 4.821548 3.819957 5.402075 3.142579 5.115704 37 H 3.886610 4.534164 7.038673 3.873475 5.912089 38 H 5.152655 4.587734 6.338887 0.976319 2.450359 39 H 6.439454 4.494156 4.502548 2.319021 3.787329 40 H 6.991580 2.577880 2.611391 5.840297 5.117084 41 H 8.366141 5.200550 2.599991 4.755197 5.357880 42 H 5.843293 3.198180 5.742713 4.811393 2.128832 43 H 2.451173 6.851383 11.123864 6.067954 6.632144 44 H 7.960986 6.235724 6.726244 4.553984 3.131513 45 H 4.434304 8.728685 12.647181 6.947659 8.023830 46 H 4.893212 7.376284 10.008421 3.815703 5.944155 47 H 6.780668 10.874689 14.468799 8.397097 9.693671 48 H 7.110006 9.843897 12.246087 6.082158 8.078890 6 7 8 9 10 6 N 0.000000 7 N 5.087538 0.000000 8 N 6.971645 2.252438 0.000000 9 N 7.603963 10.633647 12.766900 0.000000 10 C 3.186435 2.950329 4.374570 10.294516 0.000000 11 C 2.483142 4.440088 5.824216 10.025585 1.558274 12 C 3.581474 2.418017 3.593844 10.386191 1.550165 13 C 4.622184 3.347386 4.135065 11.711630 1.531891 14 C 3.013525 5.373804 6.855980 10.086860 2.548741 15 C 1.296753 4.879918 6.468038 8.861715 2.531688 16 C 5.488622 4.226259 4.372407 12.843678 2.571092 17 C 5.431007 3.604836 4.384764 12.047664 2.544216 18 C 1.376166 5.949724 7.789067 6.858273 4.380997 19 C 6.817245 5.124699 4.832000 14.124410 3.861242 20 C 6.770128 4.612070 4.840747 13.391113 3.839269 21 C 6.068650 2.200096 1.323749 12.338083 3.501032 22 C 2.314654 6.402351 7.962075 7.765634 4.758806 23 C 7.346559 5.261085 5.031249 14.349887 4.327544 24 C 2.449891 6.662229 8.658836 5.390565 5.479122 25 C 6.403261 1.323363 1.353971 11.745522 4.039255 26 C 3.733823 7.870341 9.794556 4.831987 6.779432 27 C 2.831228 6.426963 8.580721 4.831708 5.516575 28 C 4.869814 8.722277 10.725559 3.509838 7.871427 29 C 4.214633 7.440257 9.625342 3.509414 6.808962 30 C 5.064358 8.532485 10.650573 2.591901 7.886715 31 C 6.458975 9.661570 11.793971 1.163483 9.201665 32 H 3.328268 4.926752 5.935651 10.931739 2.141082 33 H 3.005877 2.706597 4.207005 9.425595 2.164080 34 H 4.049386 3.299120 3.920589 11.070135 2.204161 35 H 2.768149 5.302886 7.041736 9.282660 2.823493 36 H 4.044538 5.472286 6.730684 11.035126 2.761052 37 H 3.269962 6.381116 7.822625 10.173815 3.498710 38 H 3.746284 1.928564 3.994330 9.588984 1.930565 39 H 5.189889 3.462752 4.670371 11.311046 2.704731 40 H 7.560843 5.963249 5.394405 14.988278 4.725239 41 H 7.506924 5.186299 5.418002 13.768784 4.711196 42 H 6.421021 3.227889 2.155651 12.978358 3.897970 43 H 3.358344 7.238222 8.710176 7.732745 5.773777 44 H 7.104241 2.103694 2.151387 11.901310 4.874948 45 H 4.090603 8.304383 10.087234 5.636876 7.083578 46 H 2.456617 5.649285 7.848912 5.653342 4.718847 47 H 5.836350 9.689055 11.638477 3.490815 8.859234 48 H 4.850076 7.557880 9.783777 3.489978 7.130466 11 12 13 14 15 11 C 0.000000 12 C 2.547903 0.000000 13 C 2.517287 2.524319 0.000000 14 C 1.530017 3.908514 3.042276 0.000000 15 C 1.502854 2.904653 3.855345 2.490693 0.000000 16 C 3.139845 3.093779 1.394787 3.769498 4.480729 17 C 3.571409 3.626543 1.396376 3.619796 4.894695 18 C 3.665788 4.419221 5.858027 4.284030 2.217889 19 C 4.425097 4.391084 2.449415 4.790641 5.822559 20 C 4.745061 4.788433 2.440281 4.666750 6.153360 21 C 4.805821 2.523873 3.404630 5.984738 5.416285 22 C 3.914234 4.526236 6.162692 4.781760 2.438365 23 C 5.066600 5.071991 2.795770 5.145516 6.519899 24 C 4.925016 5.539251 6.973108 5.328037 3.578729 25 C 5.571145 3.465607 4.035668 6.471221 6.129257 26 C 6.152953 6.699268 8.282928 6.586343 4.721426 27 C 5.202240 5.761049 6.950960 5.386542 4.117449 28 C 7.343454 7.821915 9.372925 7.662564 5.969729 29 C 6.563573 7.031935 8.213842 6.653967 5.502451 30 C 7.522427 7.969397 9.345236 7.694518 6.298608 31 C 8.895863 9.289981 10.636767 8.999513 7.708897 32 H 1.094975 2.794379 2.641416 2.154985 2.114365 33 H 2.837636 1.092468 3.458567 4.191915 2.618485 34 H 2.751571 1.088521 2.859674 4.220675 3.106150 35 H 2.162871 4.199126 3.504643 1.090845 2.736999 36 H 2.169816 4.229725 2.659935 1.093188 3.443324 37 H 2.165276 4.706586 3.989093 1.093016 2.737666 38 H 3.231058 2.420690 2.702116 3.802324 3.731216 39 H 3.767310 3.857068 2.129857 3.657467 4.913618 40 H 5.134367 5.077250 3.426632 5.561284 6.470192 41 H 5.634783 5.695892 3.427124 5.386650 7.011093 42 H 4.971057 2.862936 3.696791 6.224921 5.594881 43 H 4.951702 5.389392 7.165402 5.830630 3.499801 44 H 6.420148 4.448482 4.833630 7.186951 6.965143 45 H 6.336554 6.893309 8.570159 6.878307 4.846592 46 H 4.549013 5.135651 6.084556 4.644279 3.710729 47 H 8.284649 8.738358 10.368122 8.631431 6.867735 48 H 7.030493 7.452683 8.448458 6.996067 6.137853 16 17 18 19 20 16 C 0.000000 17 C 2.374291 0.000000 18 C 6.619563 6.744095 0.000000 19 C 1.385520 2.786017 7.980489 0.000000 20 C 2.761678 1.391604 8.087740 2.428638 0.000000 21 C 3.501550 4.055349 6.855643 4.210268 4.688561 22 C 6.661793 7.247698 1.372991 8.024435 8.529395 23 C 2.370703 2.388057 8.608051 1.389147 1.388332 24 C 7.875538 7.692159 1.467994 9.223421 9.065725 25 C 4.686838 4.075753 7.252374 5.297035 4.749954 26 C 9.107320 9.061816 2.507371 10.470716 10.432798 27 C 8.036614 7.430622 2.479576 9.328680 8.801700 28 C 10.289982 10.035942 3.776546 11.642205 11.416052 29 C 9.351215 8.584260 3.758659 10.621929 9.939918 30 C 10.402374 9.825755 4.266424 11.714127 11.196163 31 C 11.740135 11.030790 5.694814 13.034182 12.387347 32 H 2.732816 3.877456 4.316730 3.973769 4.847173 33 H 4.140031 4.463402 3.621919 5.463123 5.717653 34 H 2.926013 4.149260 4.750967 4.201390 5.146528 35 H 4.501520 3.811636 4.076143 5.517018 4.953561 36 H 3.285150 2.996970 5.344471 4.067971 3.826444 37 H 4.487031 4.626932 4.338538 5.450341 5.565032 38 H 3.992981 2.848801 4.852312 5.037909 4.165899 39 H 3.353811 1.084424 6.512086 3.870372 2.150701 40 H 2.154324 3.869908 8.650181 1.083935 3.414934 41 H 3.846353 2.167342 8.847155 3.404434 1.084777 42 H 3.387556 4.540863 7.146912 4.016244 5.045277 43 H 7.588197 8.285821 2.218534 8.943629 9.557786 44 H 5.572462 4.610990 7.953010 6.068371 5.176054 45 H 9.252749 9.475853 2.738970 10.622601 10.824468 46 H 7.249757 6.452540 2.666599 8.495572 7.811594 47 H 11.235534 11.075640 4.654644 12.597901 12.455452 48 H 9.672811 8.647296 4.629125 10.883814 9.964174 21 22 23 24 25 21 C 0.000000 22 C 6.890370 0.000000 23 C 4.734201 8.845482 0.000000 24 C 7.865205 2.536127 9.730724 0.000000 25 C 2.093592 7.642810 5.300402 7.955052 0.000000 26 C 8.976549 3.029321 11.049326 1.403422 9.134561 27 C 7.960162 3.767698 9.641254 1.404356 7.694245 28 C 10.013781 4.410189 12.132116 2.424424 9.955940 29 C 9.110357 4.949788 10.858920 2.425680 8.647755 30 C 10.076612 5.210665 12.048820 2.798667 9.737127 31 C 11.305838 6.615052 13.304158 4.227084 10.813908 32 H 4.798584 4.235190 4.860261 5.690649 5.929951 33 H 3.251065 3.783555 6.110592 4.641986 3.884557 34 H 2.650639 4.545640 5.140937 6.015261 4.136954 35 H 6.301088 4.866995 5.679647 4.869040 6.452059 36 H 5.943163 5.804539 4.271863 6.382370 6.417527 37 H 6.871100 4.700882 5.905483 5.392959 7.498190 38 H 3.643033 5.581005 5.075452 5.523437 3.096339 39 H 4.484214 7.204287 3.376621 7.285888 4.042942 40 H 4.728313 8.546553 2.164151 9.959519 6.054865 41 H 5.479506 9.394264 2.146482 9.723029 5.202133 42 H 1.080912 6.983779 4.795539 8.276881 3.153796 43 H 7.630070 1.081335 9.825025 2.943919 8.440118 44 H 3.139021 8.457848 5.865144 8.514321 1.081373 45 H 9.173201 2.738057 11.320489 2.164150 9.555879 46 H 7.284418 4.027564 8.713147 2.148372 6.914093 47 H 10.906320 5.075955 13.136177 3.409521 10.905644 48 H 9.396040 5.891723 10.986148 3.411325 8.703854 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.385525 2.792886 0.000000 29 C 2.793768 1.385874 2.431603 0.000000 30 C 2.411896 2.410929 1.403686 1.402555 0.000000 31 C 3.716790 3.716894 2.451414 2.451679 1.428419 32 H 6.810802 6.136986 8.077216 7.515178 8.387791 33 H 5.748882 4.912944 6.841119 6.152951 7.017130 34 H 7.067619 6.445578 8.282712 7.757013 8.589296 35 H 6.184825 4.679785 7.126804 5.861248 6.990504 36 H 7.662877 6.355768 8.720070 7.590835 8.691300 37 H 6.522957 5.612956 7.625745 6.859094 7.775086 38 H 6.866697 5.137436 7.709074 6.211140 7.426557 39 H 8.681169 6.845149 9.545262 7.903671 9.202473 40 H 11.151461 10.171695 12.372970 11.493672 12.532686 41 H 11.112099 9.326154 12.018201 10.380637 11.688243 42 H 9.327123 8.530359 10.447173 9.740025 10.637197 43 H 2.925781 4.308301 4.256132 5.307927 5.288088 44 H 9.694376 8.101085 10.404325 8.931897 10.057512 45 H 1.085397 3.407890 2.134130 3.879034 3.390957 46 H 3.397061 1.084589 3.877361 2.149513 3.399183 47 H 2.149505 3.878186 1.085333 3.413641 2.160139 48 H 3.879274 2.150575 3.413801 1.085531 2.158945 31 32 33 34 35 31 C 0.000000 32 H 9.786820 0.000000 33 H 8.331171 3.276405 0.000000 34 H 9.949761 2.567522 1.777954 0.000000 35 H 8.232043 3.060876 4.306281 4.737888 0.000000 36 H 9.968083 2.503678 4.740562 4.508449 1.775944 37 H 9.084034 2.481995 4.907768 4.856843 1.774595 38 H 8.589472 4.034764 2.580396 3.474806 3.510505 39 H 10.337912 4.339609 4.488571 4.598587 3.527836 40 H 13.880157 4.495338 6.148078 4.682431 6.385494 41 H 12.812341 5.832812 6.565306 6.145714 5.523872 42 H 11.914969 4.724916 3.650144 2.550474 6.703428 43 H 6.621270 5.174723 4.600312 5.315735 5.928660 44 H 11.037190 6.864999 4.772775 5.188449 7.047679 45 H 4.583330 6.841128 5.964631 7.099385 6.635638 46 H 4.598063 5.565484 4.405670 5.920623 3.848267 47 H 2.672918 8.958037 7.739502 9.134246 8.139146 48 H 2.673332 8.045418 6.635349 8.274584 6.095061 36 37 38 39 40 36 H 0.000000 37 H 1.774397 0.000000 38 H 3.995506 4.838602 0.000000 39 H 3.189314 4.718526 2.354345 0.000000 40 H 4.864355 6.088757 6.020048 4.954222 0.000000 41 H 4.515280 6.283982 4.713118 2.504412 4.302973 42 H 6.163775 7.005484 4.469611 5.149604 4.302313 43 H 6.850370 5.676255 6.558674 8.258564 9.402658 44 H 7.100190 8.245667 3.616392 4.405990 6.858633 45 H 7.965016 6.711675 7.407496 9.206369 11.216211 46 H 5.534878 5.023130 4.207476 5.813952 9.388455 47 H 9.702477 8.529344 8.747837 10.609327 13.293090 48 H 7.844339 7.287858 6.289765 7.861652 11.811887 41 42 43 44 45 41 H 0.000000 42 H 5.928124 0.000000 43 H 10.439811 7.661988 0.000000 44 H 5.421975 4.171155 9.255756 0.000000 45 H 11.576428 9.405036 2.281754 10.199213 0.000000 46 H 8.292574 7.914137 4.773832 7.294675 4.298919 47 H 13.077660 11.297123 4.714025 11.362357 2.460806 48 H 10.297570 10.113446 6.327722 8.865481 4.964510 46 47 48 46 H 0.000000 47 H 4.962680 0.000000 48 H 2.486036 4.307998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2826397 0.0631249 0.0602802 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.7799043814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3109.7258129675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.009627 -0.008705 -0.011294 Rot= 0.999999 0.000953 0.000165 -0.000596 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2813 2640. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3024 1919. Error on total polarization charges = 0.01048 SCF Done: E(RAPFD) = -1794.26261977 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000137972 -0.000075455 -0.000412116 2 9 -0.000296701 0.000830984 -0.000474383 3 9 -0.000803330 -0.000131999 -0.000222465 4 8 0.000811029 -0.001204192 -0.000374116 5 7 -0.000294235 0.000855879 -0.000458658 6 7 0.000842398 0.000375052 -0.000557461 7 7 0.000251005 -0.000484114 -0.000497720 8 7 -0.001264207 0.001407197 0.000128790 9 7 0.000170782 0.000021084 -0.000025532 10 6 -0.000330529 -0.000968917 0.000139909 11 6 -0.000060532 0.000207061 0.000257600 12 6 0.000559856 -0.000672054 -0.000442635 13 6 -0.000188020 0.000458737 -0.000226541 14 6 0.000261393 0.000359149 0.000201308 15 6 -0.000473678 0.000207992 0.000684853 16 6 0.000326278 -0.000130976 0.001218062 17 6 0.000291824 0.000491074 0.000649482 18 6 -0.000164064 -0.000402869 -0.000498360 19 6 -0.000508450 -0.000041496 -0.000360464 20 6 -0.000558595 0.000020531 -0.000105080 21 6 0.000690873 -0.000229408 -0.001423966 22 6 -0.000258750 0.000131732 0.000267605 23 6 0.001304148 0.000234698 0.000443891 24 6 -0.000400522 0.000114390 -0.000273723 25 6 -0.000368760 -0.001203744 0.001900957 26 6 -0.000100579 -0.000025410 0.000018892 27 6 -0.000156671 -0.000399395 0.000867561 28 6 0.000232369 0.000149240 -0.000298900 29 6 0.000297962 0.000170834 -0.000285174 30 6 0.000008327 -0.000113270 0.000360353 31 6 -0.000150754 0.000010931 -0.000121332 32 1 0.000510274 -0.000063892 -0.000412917 33 1 0.000020294 -0.000031186 0.000201105 34 1 -0.000539116 -0.000325206 0.000247056 35 1 0.000098993 -0.000013891 -0.000297729 36 1 0.000104482 -0.000049672 0.000019082 37 1 0.000099487 -0.000022545 -0.000052922 38 1 0.000497673 0.000728759 0.000459872 39 1 -0.000422299 -0.000408629 -0.000361189 40 1 0.000075048 -0.000036942 -0.000005138 41 1 0.000125433 -0.000002711 0.000055971 42 1 -0.000067098 0.000356134 -0.000041581 43 1 -0.000201457 0.000020588 0.000045193 44 1 -0.000034177 -0.000132954 0.000161028 45 1 0.000069471 0.000043528 -0.000070826 46 1 -0.000050982 0.000038409 -0.000111601 47 1 -0.000065981 -0.000008875 -0.000025827 48 1 -0.000027884 -0.000054183 0.000109785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900957 RMS 0.000470426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002127305 RMS 0.000420891 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= -6.61D-05 DEPred=-3.07D-04 R= 2.15D-01 Trust test= 2.15D-01 RLast= 2.48D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00226 0.00254 0.00375 0.00567 0.00746 Eigenvalues --- 0.01129 0.01193 0.01253 0.01394 0.01680 Eigenvalues --- 0.01693 0.01694 0.01743 0.01778 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02172 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02257 0.02267 0.02350 0.02394 Eigenvalues --- 0.02488 0.02540 0.02563 0.03852 0.04594 Eigenvalues --- 0.04810 0.05053 0.05429 0.05630 0.05681 Eigenvalues --- 0.05774 0.06337 0.06907 0.09118 0.12534 Eigenvalues --- 0.14465 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16819 Eigenvalues --- 0.16849 0.17827 0.18157 0.21831 0.21986 Eigenvalues --- 0.22342 0.22527 0.23323 0.23628 0.23859 Eigenvalues --- 0.23907 0.24026 0.24568 0.24660 0.24737 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26634 0.27257 0.28031 0.29290 Eigenvalues --- 0.29463 0.29652 0.32235 0.33081 0.34105 Eigenvalues --- 0.34431 0.34446 0.34487 0.34724 0.34992 Eigenvalues --- 0.35265 0.35338 0.35347 0.35374 0.35445 Eigenvalues --- 0.35458 0.35549 0.35878 0.35882 0.35905 Eigenvalues --- 0.36046 0.39134 0.40921 0.41509 0.42276 Eigenvalues --- 0.42724 0.42961 0.43878 0.45235 0.45327 Eigenvalues --- 0.46545 0.46667 0.47052 0.47409 0.47501 Eigenvalues --- 0.47612 0.47869 0.48049 0.49046 0.51903 Eigenvalues --- 0.52134 0.53001 0.55250 0.56252 0.58275 Eigenvalues --- 0.60818 0.65220 1.25727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.17564145D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40478 0.59522 Iteration 1 RMS(Cart)= 0.05438241 RMS(Int)= 0.00074747 Iteration 2 RMS(Cart)= 0.00133312 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30820 -0.00046 0.00182 -0.00386 -0.00204 3.30616 R2 3.23759 -0.00038 0.00203 -0.00406 -0.00203 3.23557 R3 2.55973 -0.00068 0.00213 -0.00427 -0.00214 2.55759 R4 2.53507 0.00084 -0.00251 0.00501 0.00250 2.53757 R5 2.66128 0.00045 -0.00324 0.00598 0.00274 2.66402 R6 1.84498 0.00056 0.00005 0.00050 0.00055 1.84553 R7 2.55391 -0.00085 -0.00163 0.00190 0.00027 2.55418 R8 2.72796 0.00109 -0.00066 0.00263 0.00197 2.72993 R9 2.53446 0.00024 0.00242 -0.00381 -0.00138 2.53308 R10 2.45051 0.00066 -0.00227 0.00434 0.00207 2.45258 R11 2.60058 -0.00034 -0.00192 0.00285 0.00094 2.60151 R12 2.50079 0.00042 0.00086 -0.00107 -0.00021 2.50059 R13 2.50152 -0.00019 -0.00369 0.00600 0.00231 2.50384 R14 2.55863 -0.00060 -0.00188 0.00251 0.00063 2.55927 R15 2.19866 0.00016 -0.00076 0.00134 0.00058 2.19925 R16 2.94471 -0.00041 -0.00125 0.00126 0.00001 2.94473 R17 2.92939 -0.00056 -0.00095 0.00048 -0.00046 2.92892 R18 2.89485 0.00030 -0.00026 0.00099 0.00074 2.89559 R19 2.89131 -0.00006 -0.00053 0.00079 0.00026 2.89157 R20 2.83998 -0.00036 -0.00129 0.00155 0.00026 2.84024 R21 2.06920 -0.00057 0.00101 -0.00261 -0.00160 2.06760 R22 2.06447 0.00004 0.00041 -0.00062 -0.00021 2.06425 R23 2.05701 0.00053 0.00072 -0.00038 0.00035 2.05735 R24 2.63577 0.00036 -0.00053 0.00135 0.00082 2.63659 R25 2.63877 -0.00001 -0.00087 0.00147 0.00060 2.63937 R26 2.06140 0.00026 -0.00003 0.00047 0.00044 2.06184 R27 2.06583 -0.00010 0.00015 -0.00040 -0.00025 2.06557 R28 2.06550 0.00004 0.00021 -0.00029 -0.00008 2.06542 R29 2.61825 0.00021 -0.00019 0.00057 0.00038 2.61863 R30 2.62975 0.00019 -0.00036 0.00082 0.00045 2.63020 R31 2.04926 -0.00017 0.00017 -0.00054 -0.00037 2.04890 R32 2.59458 0.00031 0.00011 0.00014 0.00024 2.59482 R33 2.77411 -0.00024 -0.00040 0.00030 -0.00010 2.77401 R34 2.62511 -0.00035 -0.00006 -0.00033 -0.00039 2.62471 R35 2.04834 -0.00004 -0.00024 0.00033 0.00009 2.04843 R36 2.62357 -0.00026 -0.00022 0.00004 -0.00019 2.62338 R37 2.04993 -0.00009 -0.00025 0.00029 0.00003 2.04996 R38 2.04263 -0.00015 -0.00001 -0.00020 -0.00022 2.04241 R39 2.04343 -0.00009 -0.00043 0.00058 0.00015 2.04358 R40 2.65208 0.00012 -0.00147 0.00261 0.00114 2.65322 R41 2.65385 -0.00060 -0.00194 0.00252 0.00058 2.65442 R42 2.04350 -0.00020 -0.00048 0.00050 0.00001 2.04351 R43 2.61826 0.00024 0.00031 -0.00024 0.00008 2.61834 R44 2.05110 -0.00008 0.00064 -0.00119 -0.00055 2.05055 R45 2.61892 0.00032 0.00059 -0.00063 -0.00004 2.61888 R46 2.04958 0.00010 0.00071 -0.00102 -0.00032 2.04926 R47 2.65258 -0.00028 -0.00151 0.00220 0.00069 2.65327 R48 2.05098 -0.00007 0.00009 -0.00026 -0.00017 2.05082 R49 2.65044 -0.00006 -0.00100 0.00160 0.00060 2.65105 R50 2.05136 -0.00012 -0.00003 -0.00015 -0.00018 2.05118 R51 2.69932 0.00009 0.00160 -0.00256 -0.00096 2.69836 A1 1.56174 -0.00002 -0.00191 0.00306 0.00115 1.56289 A2 1.86242 -0.00001 0.00025 -0.00045 -0.00019 1.86222 A3 2.09010 0.00074 -0.00045 0.00231 0.00187 2.09196 A4 1.91263 -0.00027 -0.00125 0.00135 0.00010 1.91273 A5 2.26834 -0.00048 0.00121 -0.00317 -0.00196 2.26638 A6 1.95677 -0.00043 0.00103 -0.00255 -0.00153 1.95524 A7 1.79353 -0.00076 -0.00308 0.00338 0.00030 1.79383 A8 1.79517 -0.00162 -0.00427 0.00330 -0.00097 1.79421 A9 1.88440 -0.00155 -0.00355 0.00124 -0.00232 1.88209 A10 1.90095 0.00080 -0.00070 0.00258 0.00189 1.90284 A11 1.93305 0.00094 0.00278 0.00086 0.00363 1.93668 A12 1.92167 0.00045 0.00076 -0.00158 -0.00081 1.92087 A13 1.90407 0.00150 0.00075 0.00454 0.00527 1.90934 A14 1.91944 -0.00213 -0.00009 -0.00750 -0.00758 1.91186 A15 1.94138 0.00012 -0.00247 0.00412 0.00167 1.94305 A16 1.94744 -0.00023 -0.00295 0.00316 0.00023 1.94766 A17 1.85506 0.00020 0.00155 -0.00011 0.00144 1.85650 A18 1.92708 -0.00011 -0.00181 0.00150 -0.00029 1.92679 A19 1.90657 0.00006 0.00461 -0.00617 -0.00157 1.90500 A20 1.88367 -0.00002 0.00148 -0.00306 -0.00158 1.88209 A21 1.91764 -0.00002 0.00102 -0.00195 -0.00094 1.91670 A22 1.89974 0.00037 0.00237 -0.00026 0.00211 1.90185 A23 1.88538 -0.00033 -0.00033 -0.00307 -0.00340 1.88197 A24 1.89743 0.00010 -0.00282 0.00682 0.00400 1.90143 A25 1.95676 -0.00017 -0.00119 -0.00046 -0.00165 1.95511 A26 1.90617 0.00007 0.00110 -0.00116 -0.00005 1.90611 A27 2.14424 -0.00108 0.00131 -0.00463 -0.00335 2.14089 A28 2.10451 0.00120 -0.00113 0.00444 0.00329 2.10781 A29 2.03442 -0.00012 -0.00018 0.00014 -0.00006 2.03437 A30 1.92160 0.00021 -0.00405 0.00750 0.00345 1.92505 A31 1.92877 0.00004 0.00019 -0.00015 0.00004 1.92881 A32 1.92268 0.00002 0.00120 -0.00199 -0.00078 1.92190 A33 1.89908 -0.00012 0.00109 -0.00217 -0.00108 1.89800 A34 1.89718 -0.00012 0.00044 -0.00120 -0.00076 1.89642 A35 1.89389 -0.00003 0.00121 -0.00216 -0.00095 1.89294 A36 1.98276 0.00027 0.00077 -0.00065 0.00012 1.98288 A37 2.12174 -0.00043 0.00058 -0.00193 -0.00136 2.12039 A38 2.17861 0.00016 -0.00144 0.00273 0.00129 2.17990 A39 2.08148 -0.00003 0.00033 -0.00069 -0.00037 2.08112 A40 2.04581 0.00004 -0.00037 0.00064 0.00027 2.04608 A41 2.15588 -0.00001 0.00002 0.00003 0.00005 2.15593 A42 2.13205 -0.00004 -0.00019 0.00027 0.00008 2.13214 A43 2.05524 0.00057 -0.00262 0.00630 0.00367 2.05891 A44 2.09588 -0.00053 0.00280 -0.00657 -0.00377 2.09211 A45 2.00177 0.00013 -0.00059 0.00125 0.00066 2.00243 A46 2.07533 -0.00025 -0.00289 0.00428 0.00139 2.07672 A47 2.20601 0.00012 0.00345 -0.00550 -0.00205 2.20395 A48 2.04883 -0.00006 0.00081 -0.00153 -0.00072 2.04811 A49 2.11167 -0.00002 0.00056 -0.00103 -0.00047 2.11120 A50 2.12268 0.00008 -0.00137 0.00256 0.00118 2.12387 A51 2.06676 0.00004 0.00120 -0.00199 -0.00078 2.06597 A52 2.12313 -0.00013 0.00081 -0.00172 -0.00092 2.12221 A53 2.09330 0.00009 -0.00201 0.00371 0.00170 2.09501 A54 1.92402 0.00114 0.00350 -0.00316 0.00035 1.92436 A55 2.14087 -0.00027 -0.00067 0.00079 0.00011 2.14098 A56 2.21829 -0.00087 -0.00283 0.00234 -0.00050 2.21779 A57 1.92172 0.00006 0.00069 -0.00111 -0.00042 1.92131 A58 2.11039 -0.00021 0.00066 -0.00172 -0.00106 2.10933 A59 2.25098 0.00015 -0.00135 0.00285 0.00150 2.25248 A60 2.06935 -0.00009 0.00050 -0.00099 -0.00049 2.06886 A61 2.08543 -0.00010 0.00116 -0.00211 -0.00095 2.08448 A62 2.12841 0.00019 -0.00166 0.00310 0.00144 2.12985 A63 2.12325 0.00037 0.00298 -0.00416 -0.00118 2.12207 A64 2.08309 -0.00022 -0.00280 0.00423 0.00142 2.08451 A65 2.07684 -0.00015 -0.00017 -0.00006 -0.00024 2.07661 A66 1.99928 0.00151 0.00503 -0.00485 0.00018 1.99946 A67 2.12444 -0.00071 -0.00183 0.00141 -0.00041 2.12403 A68 2.15943 -0.00079 -0.00320 0.00344 0.00024 2.15967 A69 2.10753 0.00007 0.00027 -0.00027 -0.00000 2.10753 A70 2.09917 0.00004 -0.00114 0.00206 0.00092 2.10010 A71 2.07641 -0.00011 0.00085 -0.00176 -0.00091 2.07549 A72 2.10774 0.00015 -0.00117 0.00228 0.00111 2.10885 A73 2.07322 0.00000 -0.00273 0.00467 0.00194 2.07517 A74 2.10222 -0.00015 0.00390 -0.00696 -0.00305 2.09917 A75 2.08917 0.00000 0.00132 -0.00217 -0.00085 2.08832 A76 2.10170 -0.00002 0.00187 -0.00321 -0.00134 2.10036 A77 2.09229 0.00002 -0.00319 0.00539 0.00220 2.09449 A78 2.08876 0.00001 0.00262 -0.00439 -0.00176 2.08700 A79 2.10268 -0.00003 0.00045 -0.00085 -0.00040 2.10228 A80 2.09174 0.00002 -0.00307 0.00523 0.00216 2.09390 A81 2.09629 -0.00009 -0.00287 0.00462 0.00175 2.09804 A82 2.09257 0.00013 0.00081 -0.00108 -0.00026 2.09231 A83 2.09432 -0.00004 0.00205 -0.00354 -0.00149 2.09284 A84 3.14300 -0.00013 -0.00156 -0.00161 -0.00317 3.13983 A85 3.14074 0.00002 0.00005 0.00066 0.00072 3.14146 D1 0.00304 0.00009 0.00144 0.00098 0.00241 0.00546 D2 -3.12641 0.00001 0.00708 -0.01174 -0.00466 -3.13107 D3 -0.00095 -0.00015 -0.00263 -0.00030 -0.00292 -0.00388 D4 3.12708 -0.00005 -0.00198 0.00141 -0.00056 3.12651 D5 -2.85695 0.00093 0.01672 -0.00852 0.00820 -2.84875 D6 -0.77049 0.00103 0.01520 -0.00823 0.00697 -0.76352 D7 1.34256 -0.00050 0.01638 -0.01531 0.00107 1.34363 D8 3.00136 0.00004 0.00089 0.00077 0.00167 3.00303 D9 0.01022 0.00017 0.00376 -0.00192 0.00186 0.01208 D10 -1.02577 -0.00007 0.00320 -0.00130 0.00190 -1.02387 D11 1.05011 0.00026 0.00180 0.00569 0.00749 1.05759 D12 3.11789 0.00036 0.00425 0.00242 0.00666 3.12456 D13 1.93051 -0.00018 -0.00064 0.00261 0.00197 1.93248 D14 -2.27679 0.00015 -0.00204 0.00960 0.00756 -2.26923 D15 -0.20901 0.00025 0.00040 0.00634 0.00674 -0.20227 D16 -0.01703 -0.00023 -0.00424 0.00162 -0.00261 -0.01964 D17 3.12871 0.00006 -0.00453 0.00806 0.00354 3.13225 D18 -2.98801 -0.00022 -0.00074 -0.00212 -0.00286 -2.99086 D19 0.15773 0.00006 -0.00103 0.00432 0.00329 0.16103 D20 -0.00422 0.00000 0.00020 -0.00136 -0.00115 -0.00538 D21 3.12477 0.00008 -0.00563 0.01181 0.00618 3.13095 D22 0.00353 -0.00012 -0.00235 0.00114 -0.00121 0.00232 D23 -3.12579 -0.00004 0.00056 -0.00115 -0.00058 -3.12637 D24 -0.00035 -0.00008 -0.00230 0.00174 -0.00055 -0.00090 D25 3.13301 -0.00005 -0.00220 0.00247 0.00026 3.13328 D26 0.01556 0.00015 0.00258 -0.00048 0.00210 0.01766 D27 -3.13041 -0.00015 0.00288 -0.00728 -0.00439 -3.13479 D28 -0.00945 -0.00004 -0.00011 -0.00083 -0.00094 -0.01039 D29 3.14055 -0.00007 -0.00021 -0.00156 -0.00177 3.13879 D30 -0.95668 0.00006 0.03499 -0.02284 0.01216 -0.94452 D31 1.20377 -0.00016 0.02873 -0.01555 0.01318 1.21695 D32 -3.03018 -0.00020 0.02986 -0.01759 0.01227 -3.01791 D33 -3.03000 -0.00024 0.03752 -0.02580 0.01172 -3.01827 D34 -0.86954 -0.00046 0.03126 -0.01851 0.01274 -0.85680 D35 1.17969 -0.00050 0.03239 -0.02055 0.01183 1.19152 D36 1.14525 0.00115 0.03668 -0.01844 0.01824 1.16349 D37 -2.97748 0.00093 0.03042 -0.01115 0.01926 -2.95822 D38 -0.92825 0.00089 0.03155 -0.01320 0.01835 -0.90990 D39 1.21484 0.00104 0.01906 0.01749 0.03655 1.25140 D40 -0.86246 0.00055 0.01728 0.01485 0.03213 -0.83032 D41 -2.97162 0.00050 0.01855 0.01199 0.03055 -2.94107 D42 -3.00519 -0.00010 0.01478 0.01962 0.03439 -2.97080 D43 1.20069 -0.00059 0.01300 0.01698 0.02997 1.23066 D44 -0.90848 -0.00064 0.01427 0.01412 0.02839 -0.88008 D45 -0.90651 0.00070 0.01613 0.01948 0.03561 -0.87090 D46 -2.98381 0.00020 0.01435 0.01684 0.03119 -2.95262 D47 1.19021 0.00016 0.01563 0.01398 0.02961 1.21982 D48 -3.09462 0.00052 0.03562 0.02883 0.06446 -3.03016 D49 0.04232 0.00020 0.03592 0.01602 0.05195 0.09427 D50 1.11677 0.00092 0.03783 0.02397 0.06180 1.17856 D51 -2.02948 0.00059 0.03813 0.01117 0.04929 -1.98019 D52 -0.99254 0.00074 0.03648 0.02771 0.06419 -0.92835 D53 2.14440 0.00041 0.03678 0.01490 0.05168 2.19608 D54 1.12463 -0.00025 -0.00507 0.00110 -0.00396 1.12066 D55 -0.97377 -0.00026 -0.00393 -0.00094 -0.00487 -0.97865 D56 -3.06640 -0.00026 -0.00633 0.00312 -0.00321 -3.06962 D57 -1.04736 0.00005 0.00176 -0.00702 -0.00525 -1.05261 D58 3.13743 0.00003 0.00290 -0.00906 -0.00616 3.13127 D59 1.04480 0.00004 0.00050 -0.00500 -0.00450 1.04030 D60 -3.11622 0.00011 -0.00180 -0.00039 -0.00218 -3.11840 D61 1.06857 0.00009 -0.00066 -0.00243 -0.00309 1.06548 D62 -1.02406 0.00010 -0.00306 0.00163 -0.00143 -1.02549 D63 1.89159 0.00004 -0.00098 -0.00046 -0.00144 1.89015 D64 -1.23645 -0.00006 0.00529 -0.01463 -0.00933 -1.24578 D65 -2.22308 -0.00006 -0.00756 0.00824 0.00068 -2.22241 D66 0.93206 -0.00015 -0.00128 -0.00593 -0.00722 0.92485 D67 -0.14030 -0.00006 -0.00211 -0.00025 -0.00236 -0.14266 D68 3.01485 -0.00016 0.00417 -0.01442 -0.01025 3.00460 D69 -0.00668 0.00026 0.00344 -0.00197 0.00149 -0.00519 D70 3.13092 -0.00014 0.00083 -0.00721 -0.00635 3.12457 D71 3.13940 0.00057 0.00316 0.01034 0.01349 -3.13030 D72 -0.00619 0.00017 0.00055 0.00511 0.00566 -0.00053 D73 -3.13341 0.00014 -0.00094 0.00702 0.00610 -3.12731 D74 0.01109 0.00037 0.00186 0.00838 0.01027 0.02136 D75 0.00381 -0.00017 -0.00066 -0.00502 -0.00568 -0.00187 D76 -3.13487 0.00006 0.00214 -0.00366 -0.00151 -3.13639 D77 -3.14142 -0.00046 -0.00297 -0.00672 -0.00968 3.13208 D78 0.00160 -0.00036 -0.00214 -0.00554 -0.00768 -0.00608 D79 0.00409 -0.00006 -0.00041 -0.00158 -0.00199 0.00210 D80 -3.13607 0.00003 0.00041 -0.00040 0.00001 -3.13606 D81 0.00042 0.00007 0.00064 0.00150 0.00215 0.00257 D82 3.14090 0.00011 0.00040 0.00267 0.00307 -3.13922 D83 3.13904 -0.00016 -0.00224 0.00013 -0.00209 3.13695 D84 -0.00367 -0.00012 -0.00248 0.00131 -0.00116 -0.00483 D85 -0.00117 0.00019 0.00338 -0.00039 0.00299 0.00182 D86 -3.12779 0.00008 0.00264 -0.00223 0.00041 -3.12739 D87 3.12707 0.00009 0.00014 0.00219 0.00234 3.12941 D88 0.00045 -0.00001 -0.00060 0.00035 -0.00025 0.00020 D89 -2.95365 -0.00006 -0.00061 -0.00138 -0.00199 -2.95563 D90 0.19163 -0.00010 -0.00068 -0.00226 -0.00294 0.18869 D91 0.20180 0.00003 0.00273 -0.00403 -0.00130 0.20050 D92 -2.93610 -0.00000 0.00265 -0.00491 -0.00226 -2.93836 D93 -3.14067 -0.00001 -0.00062 0.00101 0.00038 -3.14029 D94 0.00057 -0.00005 0.00037 -0.00229 -0.00192 -0.00135 D95 -0.00052 -0.00010 -0.00145 -0.00019 -0.00164 -0.00216 D96 3.14072 -0.00014 -0.00046 -0.00348 -0.00394 3.13678 D97 3.13851 0.00000 0.00052 -0.00100 -0.00049 3.13803 D98 -0.00272 0.00005 -0.00049 0.00232 0.00184 -0.00089 D99 -0.00198 -0.00004 0.00075 -0.00215 -0.00139 -0.00338 D100 3.13997 0.00000 -0.00025 0.00117 0.00093 3.14090 D101 -3.12924 -0.00004 0.00059 -0.00203 -0.00144 -3.13068 D102 0.02530 -0.00003 0.00231 -0.00464 -0.00232 0.02297 D103 0.00867 -0.00000 0.00066 -0.00114 -0.00048 0.00819 D104 -3.11997 0.00001 0.00238 -0.00375 -0.00137 -3.12134 D105 3.13116 0.00004 -0.00093 0.00254 0.00160 3.13277 D106 -0.00647 0.00003 -0.00175 0.00364 0.00190 -0.00458 D107 -0.00684 0.00000 -0.00101 0.00169 0.00067 -0.00617 D108 3.13871 -0.00001 -0.00183 0.00279 0.00096 3.13968 D109 -0.00453 -0.00000 0.00017 -0.00031 -0.00014 -0.00467 D110 -3.13994 0.00001 0.00071 -0.00085 -0.00014 -3.14007 D111 3.12428 -0.00001 -0.00155 0.00230 0.00075 3.12503 D112 -0.01113 0.00000 -0.00100 0.00176 0.00075 -0.01038 D113 0.00089 0.00000 0.00054 -0.00078 -0.00024 0.00066 D114 -3.13772 -0.00001 -0.00024 0.00004 -0.00020 -3.13792 D115 3.13846 0.00002 0.00136 -0.00188 -0.00052 3.13794 D116 -0.00015 -0.00000 0.00058 -0.00106 -0.00048 -0.00063 D117 -0.00155 0.00001 -0.00065 0.00123 0.00058 -0.00097 D118 -3.14114 0.00003 0.00016 0.00045 0.00062 -3.14052 D119 3.13389 -0.00001 -0.00117 0.00173 0.00056 3.13445 D120 -0.00570 0.00001 -0.00036 0.00096 0.00060 -0.00510 D121 0.00336 -0.00001 0.00030 -0.00069 -0.00039 0.00297 D122 -3.14024 -0.00003 -0.00052 0.00009 -0.00043 -3.14067 D123 -3.14119 0.00001 0.00107 -0.00151 -0.00044 3.14156 D124 -0.00161 -0.00001 0.00026 -0.00073 -0.00047 -0.00208 Item Value Threshold Converged? Maximum Force 0.002127 0.000002 NO RMS Force 0.000421 0.000001 NO Maximum Displacement 0.299568 0.000006 NO RMS Displacement 0.054582 0.000004 NO Predicted change in Energy=-2.153549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772532 -1.637509 2.622057 2 9 0 -3.563849 -0.945404 1.761496 3 9 0 -6.953217 -0.895010 -1.474373 4 8 0 -0.765019 0.281339 -1.210981 5 7 0 -2.156892 1.982569 0.763987 6 7 0 1.562083 -1.064624 0.252957 7 7 0 -1.883324 2.705727 -0.344646 8 7 0 -3.769823 3.453519 0.633536 9 7 0 8.629676 0.927354 -1.730360 10 6 0 -1.492905 -0.209706 -0.108069 11 6 0 -0.869096 -1.576597 0.305106 12 6 0 -1.380890 0.800983 1.061636 13 6 0 -2.967759 -0.412309 -0.470900 14 6 0 -0.806050 -2.540905 -0.881277 15 6 0 0.495229 -1.401423 0.910836 16 6 0 -3.933513 -0.765723 0.471999 17 6 0 -3.412980 -0.227530 -1.781776 18 6 0 2.664406 -0.967197 1.071852 19 6 0 -5.274792 -0.934412 0.167479 20 6 0 -4.748352 -0.387387 -2.140183 21 6 0 -3.288817 2.430726 1.324970 22 6 0 2.423080 -1.242763 2.395213 23 6 0 -5.658758 -0.739228 -1.152985 24 6 0 3.952581 -0.575325 0.487131 25 6 0 -2.879491 3.576030 -0.379600 26 6 0 5.149696 -0.670347 1.214577 27 6 0 3.993495 -0.089950 -0.830370 28 6 0 6.354429 -0.283511 0.649984 29 6 0 5.192299 0.297978 -1.407407 30 6 0 6.379844 0.203914 -0.666500 31 6 0 7.618869 0.602707 -1.253620 32 1 0 -1.525676 -1.995486 1.073577 33 1 0 -0.333579 1.085815 1.185131 34 1 0 -1.751844 0.385454 1.997052 35 1 0 -0.136629 -2.151900 -1.650042 36 1 0 -1.799205 -2.677819 -1.316781 37 1 0 -0.434243 -3.515308 -0.554340 38 1 0 -0.977081 1.231654 -1.286491 39 1 0 -2.680594 0.042768 -2.534173 40 1 0 -5.991160 -1.204792 0.934768 41 1 0 -5.083717 -0.243645 -3.161774 42 1 0 -3.707985 1.995368 2.221009 43 1 0 3.109045 -1.224968 3.231032 44 1 0 -2.955091 4.322134 -1.158700 45 1 0 5.145955 -1.059891 2.227342 46 1 0 3.068340 -0.018812 -1.391614 47 1 0 7.275983 -0.361120 1.217851 48 1 0 5.216389 0.675383 -2.424836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.474793 0.000000 3 F 8.776060 4.686278 0.000000 4 O 4.553923 4.263093 6.304519 0.000000 5 N 5.013872 3.398173 6.024570 2.954994 0.000000 6 N 2.562074 5.344631 8.690383 3.061067 4.835009 7 N 5.892248 4.537703 6.320238 2.806919 1.351615 8 N 7.106740 4.545904 5.786794 4.742763 2.186836 9 N 9.341133 12.821167 15.691179 9.431192 11.121389 10 C 3.824188 2.885366 5.670223 1.409736 2.451006 11 C 2.840232 3.127486 6.375549 2.400266 3.812697 12 C 3.608099 2.881836 6.352839 2.411247 1.444618 13 C 5.005724 2.371309 4.138095 2.425063 2.813875 14 C 3.947327 4.139484 6.391275 2.841734 4.999349 15 C 1.749546 4.172252 7.837411 2.986975 4.301943 16 C 5.246867 1.353418 3.594954 3.737393 3.285536 17 C 6.237009 3.618408 3.615703 2.756166 3.597666 18 C 2.536068 6.266358 9.949229 4.304780 5.660462 19 C 6.564253 2.338447 2.348263 4.869933 4.311137 20 C 7.397424 4.115523 2.358477 4.144581 4.557034 21 C 5.893006 3.415325 5.685479 4.173782 1.340447 22 C 1.712189 6.027714 10.149363 5.048911 5.834365 23 C 7.511280 3.595184 1.342827 4.999360 4.831772 24 C 3.974778 7.632673 11.085402 5.086572 6.629113 25 C 7.037627 5.049356 6.146866 4.002145 2.090229 26 C 4.698507 8.735024 12.400057 6.463195 7.786349 27 C 4.968782 8.035112 10.995152 4.788129 6.683156 28 C 6.072887 10.002290 13.490006 7.380298 8.808559 29 C 6.286257 9.394577 12.204149 5.960579 7.846236 30 C 6.756285 10.300152 13.402642 7.165998 8.836616 31 C 8.179961 11.685065 14.650514 8.390153 10.076719 32 H 2.794226 2.393753 6.096006 3.313870 4.039703 33 H 3.271808 3.859105 7.403798 2.564112 2.075091 34 H 3.294766 2.260538 6.383154 3.357996 2.057983 35 H 4.397954 4.983981 6.933722 2.551137 5.196425 36 H 4.817729 3.948546 5.455922 3.136455 5.116322 37 H 3.882259 4.664969 7.085862 3.867185 5.910344 38 H 5.154608 4.552052 6.346038 0.976611 2.481993 39 H 6.429161 4.495486 4.500879 2.340338 3.861988 40 H 6.984391 2.577324 2.612562 5.841693 4.988993 41 H 8.348125 5.200101 2.601275 4.767845 5.379026 42 H 5.782184 2.979944 5.704530 4.835027 2.128136 43 H 2.449558 6.838509 11.113002 6.083486 6.641137 44 H 7.981643 6.053519 6.580521 4.596429 3.131678 45 H 4.429026 8.723004 12.653847 6.968542 8.045468 46 H 4.899027 7.401797 10.060128 3.849332 5.996265 47 H 6.774646 10.869171 14.491488 8.424351 9.730262 48 H 7.111151 9.861283 12.307267 6.116041 8.138956 6 7 8 9 10 6 N 0.000000 7 N 5.142324 0.000000 8 N 6.999119 2.252756 0.000000 9 N 7.606076 10.752022 12.873114 0.000000 10 C 3.192832 2.950957 4.376477 10.314619 0.000000 11 C 2.485049 4.448498 5.815853 10.031927 1.558282 12 C 3.577085 2.420355 3.595305 10.393394 1.549919 13 C 4.633460 3.303647 4.099720 11.742292 1.532282 14 C 3.012299 5.382903 6.856510 10.088740 2.550316 15 C 1.297851 4.909422 6.468231 8.863879 2.532002 16 C 5.508075 4.113532 4.225504 12.866647 2.569475 17 C 5.439863 3.606825 4.417147 12.098014 2.547214 18 C 1.376662 6.014872 7.818833 6.857562 4.387396 19 C 6.838649 5.001493 4.662197 14.156348 3.860543 20 C 6.782872 4.582542 4.837726 13.448722 3.841743 21 C 6.074364 2.199694 1.324973 12.395387 3.500111 22 C 2.315667 6.453101 7.969354 7.762190 4.761152 23 C 7.363633 5.174459 4.933443 14.396881 4.327421 24 C 2.451272 6.746477 8.711403 5.389854 5.490106 25 C 6.454717 1.323253 1.354305 11.887008 4.040810 26 C 3.735122 7.955653 9.843865 4.830690 6.788647 27 C 2.834670 6.526005 8.658423 4.831052 5.535038 28 C 4.871792 8.819604 10.791948 3.508416 7.884209 29 C 4.218052 7.549249 9.718154 3.509412 6.829200 30 C 5.066104 8.639595 10.736189 2.591700 7.903360 31 C 6.460218 9.774487 11.890785 1.163791 9.219366 32 H 3.327789 4.923481 5.909440 10.933262 2.141581 33 H 3.014443 2.714045 4.209281 9.426831 2.166743 34 H 4.015807 3.299167 3.917198 11.043696 2.202908 35 H 2.772940 5.324616 7.059429 9.291735 2.826532 36 H 4.045334 5.471260 6.729069 11.042186 2.765209 37 H 3.262346 6.391016 7.816757 10.162426 3.499561 38 H 3.753684 1.970086 4.052480 9.621819 1.931909 39 H 5.195644 3.538505 4.780588 11.373249 2.712992 40 H 7.585248 5.814067 5.169618 15.013920 4.723559 41 H 7.516717 5.184353 5.458911 13.837533 4.713830 42 H 6.403935 3.227473 2.156409 12.998917 3.897888 43 H 3.359722 7.291061 8.715161 7.728212 5.775664 44 H 7.170410 2.103364 2.151834 12.085451 4.876411 45 H 4.091743 8.378888 10.119396 5.634613 7.088824 46 H 2.463158 5.747889 7.932136 5.651410 4.742244 47 H 5.837345 9.784674 11.700543 3.490645 8.869858 48 H 4.853056 7.671728 9.890585 3.492322 7.153001 11 12 13 14 15 11 C 0.000000 12 C 2.546990 0.000000 13 C 2.522328 2.517717 0.000000 14 C 1.530153 3.908141 3.061424 0.000000 15 C 1.502990 2.897093 3.857438 2.490666 0.000000 16 C 3.174274 3.052560 1.395221 3.842350 4.495603 17 C 3.556177 3.643105 1.396696 3.599818 4.888995 18 C 3.666730 4.414860 5.865942 4.281978 2.218064 19 C 4.454379 4.355868 2.450004 4.863164 5.836421 20 C 4.737329 4.796214 2.440827 4.665215 6.150782 21 C 4.791013 2.523012 3.378028 5.979027 5.401469 22 C 3.913875 4.519459 6.161607 4.779941 2.438270 23 C 5.076226 5.057366 2.795280 5.183497 6.524523 24 C 4.927906 5.538068 6.988241 5.327346 3.579839 25 C 5.573156 3.467543 3.990359 6.478251 6.150528 26 C 6.154209 6.696025 8.294606 6.585021 4.721313 27 C 5.210012 5.766928 6.977979 5.389379 4.121848 28 C 7.346451 7.821812 9.390216 7.662444 5.970595 29 C 6.571700 7.039602 8.244277 6.657046 5.506785 30 C 7.527375 7.973201 9.369934 7.695273 6.300301 31 C 8.900817 9.294911 10.663939 9.000010 7.710230 32 H 1.094127 2.800239 2.640352 2.153322 2.112688 33 H 2.854760 1.092355 3.453363 4.200758 2.636002 34 H 2.737073 1.088704 2.864553 4.212230 3.069549 35 H 2.165660 4.197725 3.525883 1.091078 2.742363 36 H 2.169863 4.234845 2.685809 1.093053 3.443238 37 H 2.164797 4.705092 4.006778 1.092972 2.734808 38 H 3.229724 2.421207 2.707508 3.798112 3.732162 39 H 3.737027 3.897944 2.132288 3.594628 4.903022 40 H 5.173998 5.029296 3.427082 5.654077 6.489413 41 H 5.617743 5.713087 3.427320 5.364374 7.003658 42 H 4.948626 2.861131 3.686627 6.214755 5.560732 43 H 4.950787 5.382403 7.161861 5.828442 3.499497 44 H 6.425661 4.450450 4.784159 7.196989 6.996198 45 H 6.335836 6.886322 8.575093 6.876284 4.845522 46 H 4.561683 5.146469 6.118581 4.651053 3.719380 47 H 8.285699 8.735922 10.382136 8.630009 6.866958 48 H 7.039682 7.462932 8.484174 6.999776 6.142409 16 17 18 19 20 16 C 0.000000 17 C 2.374891 0.000000 18 C 6.628194 6.754622 0.000000 19 C 1.385719 2.786686 7.990609 0.000000 20 C 2.762353 1.391844 8.099527 2.429337 0.000000 21 C 3.370530 4.090673 6.859359 4.075295 4.698860 22 C 6.658272 7.248277 1.373121 8.019670 8.528243 23 C 2.370178 2.387620 8.618406 1.388939 1.388233 24 C 7.888407 7.714946 1.467943 9.239888 9.090894 25 C 4.548296 4.088737 7.313168 5.136228 4.722390 26 C 9.114011 9.082600 2.507021 10.480271 10.454943 27 C 8.061655 7.468599 2.480824 9.360019 8.844432 28 C 10.300775 10.065728 3.776463 11.657413 11.448475 29 C 9.377850 8.629434 3.760005 10.656408 9.991158 30 C 10.421214 9.865565 4.265893 11.739755 11.240913 31 C 11.760437 11.075645 5.693778 13.062493 12.438426 32 H 2.769817 3.852352 4.314414 4.000345 4.826994 33 H 4.110507 4.473266 3.635328 5.434382 5.719987 34 H 2.900116 4.173088 4.710513 4.183365 5.166532 35 H 4.565180 3.801977 4.081424 5.584477 4.962029 36 H 3.378034 2.970590 5.343746 4.161995 3.823812 37 H 4.567108 4.603146 4.328857 5.532898 5.559705 38 H 3.977724 2.882382 4.863863 5.027543 4.191965 39 H 3.355672 1.084229 6.526291 3.870874 2.148461 40 H 2.154263 3.870616 8.659912 1.083984 3.415852 41 H 3.847056 2.167029 8.858923 3.405524 1.084794 42 H 3.276205 4.588092 7.120725 3.905826 5.077389 43 H 7.577650 8.286128 2.219506 8.930761 9.554589 44 H 5.431646 4.614902 8.033127 5.896697 5.134071 45 H 9.252270 9.487951 2.738947 10.623123 10.836275 46 H 7.284014 6.496406 2.670442 8.536799 7.861099 47 H 11.241565 11.102681 4.653524 12.607692 12.484459 48 H 9.705109 8.700275 4.630066 10.925952 10.025297 21 22 23 24 25 21 C 0.000000 22 C 6.875005 0.000000 23 C 4.669634 8.840778 0.000000 24 C 7.885186 2.534882 9.751650 0.000000 25 C 2.093998 7.683593 5.190751 8.041280 0.000000 26 C 8.990958 3.025888 11.064933 1.404026 9.221765 27 C 8.001960 3.768232 9.679443 1.404661 7.802599 28 C 10.040661 4.406983 12.156276 2.424985 10.060884 29 C 9.162086 4.949988 10.903483 2.426692 8.772446 30 C 10.119666 5.207969 12.085285 2.798157 9.858436 31 C 11.356424 6.611805 13.345646 4.226066 10.946238 32 H 4.771080 4.231547 4.859848 5.689647 5.914923 33 H 3.249887 3.806014 6.095497 4.649491 3.889887 34 H 2.645206 4.498846 5.143113 5.978581 4.135195 35 H 6.307728 4.872651 5.721592 4.875935 6.476611 36 H 5.940961 5.802239 4.322165 6.384170 6.415290 37 H 6.858259 4.693466 5.946473 5.382601 7.503122 38 H 3.688038 5.589166 5.081368 5.541884 3.152414 39 H 4.578784 7.211028 3.374709 7.315007 4.143149 40 H 4.546637 8.540127 2.164707 9.973696 5.853743 41 H 5.523114 9.393100 2.147442 9.750857 5.214308 42 H 1.080798 6.935833 4.761025 8.264325 3.154054 43 H 7.611162 1.081414 9.814779 2.943226 8.482264 44 H 3.139652 8.516049 5.738226 8.626111 1.081381 45 H 9.173007 2.734168 11.325690 2.165012 9.627860 46 H 7.334405 4.031685 8.760032 2.149715 7.023087 47 H 10.927985 5.070911 13.155658 3.409521 11.008481 48 H 9.459429 5.891921 11.040269 3.411896 8.839684 26 27 28 29 30 26 C 0.000000 27 C 2.419807 0.000000 28 C 1.385565 2.793372 0.000000 29 C 2.795401 1.385854 2.433421 0.000000 30 C 2.411648 2.409952 1.404051 1.402874 0.000000 31 C 3.716110 3.715137 2.451101 2.450459 1.427910 32 H 6.807089 6.141444 8.075045 7.519737 8.388234 33 H 5.757714 4.916120 6.847693 6.154451 7.019711 34 H 7.025542 6.421001 8.244621 7.734282 8.558728 35 H 6.192436 4.688435 7.135463 5.870114 6.998688 36 H 7.663220 6.363099 8.722536 7.598994 8.696211 37 H 6.511778 5.604832 7.614525 6.850318 7.763825 38 H 6.885517 5.163459 7.732833 6.240803 7.454192 39 H 8.710631 6.889414 9.585247 7.957209 9.252335 40 H 11.157177 10.200585 12.383192 11.524490 12.553496 41 H 11.138099 9.373091 12.056628 10.438757 11.740525 42 H 9.304700 8.542380 10.436167 9.760204 10.644778 43 H 2.921977 4.308770 4.252137 5.307959 5.284939 44 H 9.810447 8.237544 10.542792 9.090415 10.214842 45 H 1.085105 3.408600 2.133362 3.880381 3.390281 46 H 3.398349 1.084421 3.877703 2.147512 3.397272 47 H 2.148657 3.878591 1.085245 3.415865 2.161737 48 H 3.880820 2.150239 3.416011 1.085438 2.160476 31 32 33 34 35 31 C 0.000000 32 H 9.787193 0.000000 33 H 8.332006 3.305745 0.000000 34 H 9.920904 2.563753 1.777976 0.000000 35 H 8.239705 3.061375 4.308107 4.727408 0.000000 36 H 9.973262 2.500841 4.751058 4.513023 1.775335 37 H 9.071915 2.480161 4.919982 4.843720 1.774266 38 H 8.618991 4.035506 2.558179 3.478214 3.505277 39 H 10.393858 4.301648 4.519916 4.638105 3.474192 40 H 13.902841 4.537071 6.108828 4.650713 6.469451 41 H 12.872958 5.802309 6.574712 6.173380 5.513660 42 H 11.929382 4.691053 3.645126 2.543318 6.703689 43 H 6.617477 5.170005 4.623536 5.267296 5.934516 44 H 11.209450 6.851175 4.779082 5.186909 7.078012 45 H 4.582207 6.834996 5.976249 7.051361 6.643213 46 H 4.594850 5.575786 4.408273 5.905986 3.858584 47 H 2.674827 8.953277 7.745975 9.092095 8.147301 48 H 2.673750 8.051576 6.633435 8.257932 6.103166 36 37 38 39 40 36 H 0.000000 37 H 1.773647 0.000000 38 H 3.995095 4.833670 0.000000 39 H 3.108132 4.650348 2.423245 0.000000 40 H 4.981141 6.199617 6.000938 4.954777 0.000000 41 H 4.485222 6.254606 4.749489 2.500183 4.304523 42 H 6.164257 6.984805 4.510394 5.242131 4.136222 43 H 6.847210 5.668297 6.568061 8.268292 9.385465 44 H 7.096506 8.255024 3.671501 4.503360 6.644339 45 H 7.963275 6.701152 7.422249 9.227283 11.212809 46 H 5.546973 5.019422 4.235581 5.861695 9.428316 47 H 9.703117 8.516874 8.770503 10.647733 13.296954 48 H 7.854318 7.279443 6.321735 7.923036 11.850366 41 42 43 44 45 41 H 0.000000 42 H 5.990005 0.000000 43 H 10.438021 7.606747 0.000000 44 H 5.421226 4.171705 9.317393 0.000000 45 H 11.591161 9.366264 2.276762 10.298466 0.000000 46 H 8.345061 7.938926 4.777586 7.428309 4.300834 47 H 13.113241 11.278603 4.707706 11.500249 2.458530 48 H 10.367250 10.147447 6.327802 9.037421 4.965773 46 47 48 46 H 0.000000 47 H 4.962937 0.000000 48 H 2.482654 4.311083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2884411 0.0626015 0.0600426 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0715224414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0171223781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.004142 0.009214 0.004991 Rot= 1.000000 -0.000238 -0.000106 0.000634 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1351 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3356 2952. Error on total polarization charges = 0.01050 SCF Done: E(RAPFD) = -1794.26269280 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000332034 -0.000005642 0.000043513 2 9 -0.000292440 -0.000623576 0.000240788 3 9 0.000067444 -0.000055925 0.000062749 4 8 -0.000155287 0.000177118 0.000079995 5 7 0.000635578 0.001116883 -0.000724819 6 7 0.000340386 0.000246677 0.000198741 7 7 0.001160002 -0.001282027 -0.000527305 8 7 -0.000868280 0.000247560 0.000533939 9 7 -0.000490274 -0.000112203 0.000147753 10 6 -0.000206089 -0.000167605 0.000394239 11 6 -0.000040657 0.000573765 -0.000708457 12 6 0.000441107 0.000328577 -0.000002869 13 6 0.000053401 0.000195157 -0.000734941 14 6 0.000110910 0.000268148 0.000097822 15 6 0.000489100 0.000037830 0.000077681 16 6 0.000003265 -0.000136126 -0.000370680 17 6 0.000417261 -0.000377742 0.000529230 18 6 -0.000284263 -0.000028993 -0.000656040 19 6 -0.000165539 -0.000000554 -0.000256232 20 6 -0.000209288 -0.000121701 0.000245382 21 6 -0.000003248 0.001406818 -0.001300776 22 6 -0.000101076 -0.000050959 0.000140447 23 6 0.000031010 0.000140306 -0.000035027 24 6 -0.000025500 0.000122327 -0.000382998 25 6 -0.000197815 -0.001536007 0.002094093 26 6 -0.000315385 0.000189199 -0.000493477 27 6 -0.000319102 -0.000404428 0.000886692 28 6 -0.000289547 0.000177131 -0.000582845 29 6 0.000396965 -0.000127159 0.000604432 30 6 -0.000036649 -0.000028987 0.000141226 31 6 0.001008927 0.000200547 -0.000275582 32 1 -0.000581439 -0.000077667 0.000367531 33 1 0.000139412 -0.000078990 -0.000100303 34 1 0.000286603 0.000157396 -0.000119181 35 1 0.000047331 0.000125549 0.000072000 36 1 -0.000096966 0.000041766 0.000011176 37 1 0.000109916 -0.000062280 -0.000021618 38 1 -0.000474829 -0.000518760 0.000239686 39 1 0.000251671 0.000101874 0.000068032 40 1 0.000033767 0.000040482 -0.000094023 41 1 0.000006140 0.000001511 0.000152505 42 1 -0.000214083 0.000069032 -0.000173281 43 1 -0.000164337 0.000052593 -0.000095295 44 1 -0.000051517 -0.000078829 0.000206393 45 1 -0.000029819 -0.000086970 0.000063027 46 1 -0.000319785 -0.000103840 0.000055434 47 1 0.000087322 0.000078117 -0.000207807 48 1 0.000147727 -0.000029394 0.000109049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094093 RMS 0.000437069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735785 RMS 0.000419345 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= -7.30D-05 DEPred=-2.15D-04 R= 3.39D-01 Trust test= 3.39D-01 RLast= 1.82D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00247 0.00265 0.00374 0.00663 0.00741 Eigenvalues --- 0.01104 0.01190 0.01261 0.01435 0.01680 Eigenvalues --- 0.01694 0.01700 0.01740 0.01778 0.01796 Eigenvalues --- 0.01983 0.02051 0.02062 0.02123 0.02131 Eigenvalues --- 0.02160 0.02166 0.02170 0.02174 0.02187 Eigenvalues --- 0.02197 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02296 0.02359 0.02425 Eigenvalues --- 0.02500 0.02558 0.02564 0.03901 0.04686 Eigenvalues --- 0.04810 0.05407 0.05419 0.05638 0.05681 Eigenvalues --- 0.05857 0.06363 0.07011 0.09054 0.12505 Eigenvalues --- 0.13681 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16169 0.16778 Eigenvalues --- 0.16877 0.18134 0.20002 0.21498 0.22003 Eigenvalues --- 0.22264 0.22552 0.23337 0.23630 0.23858 Eigenvalues --- 0.23930 0.24445 0.24638 0.24704 0.24819 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26539 0.26918 0.28050 0.29228 0.29327 Eigenvalues --- 0.29444 0.30926 0.32351 0.32861 0.34359 Eigenvalues --- 0.34437 0.34457 0.34495 0.34719 0.35108 Eigenvalues --- 0.35260 0.35337 0.35346 0.35399 0.35457 Eigenvalues --- 0.35497 0.35560 0.35878 0.35882 0.35931 Eigenvalues --- 0.36103 0.39071 0.40975 0.41513 0.42185 Eigenvalues --- 0.42471 0.42925 0.43840 0.45246 0.45642 Eigenvalues --- 0.46547 0.46877 0.47251 0.47357 0.47435 Eigenvalues --- 0.47647 0.47869 0.48193 0.49588 0.51786 Eigenvalues --- 0.52255 0.52655 0.55418 0.56023 0.59603 Eigenvalues --- 0.61270 0.64939 1.25717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.87662555D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34264 0.36216 0.29520 Iteration 1 RMS(Cart)= 0.02872996 RMS(Int)= 0.00013611 Iteration 2 RMS(Cart)= 0.00028981 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30616 -0.00018 0.00224 -0.00287 -0.00064 3.30553 R2 3.23557 0.00008 0.00234 -0.00252 -0.00018 3.23539 R3 2.55759 0.00023 0.00246 -0.00261 -0.00015 2.55744 R4 2.53757 -0.00007 -0.00289 0.00323 0.00034 2.53792 R5 2.66402 -0.00069 -0.00341 0.00307 -0.00034 2.66368 R6 1.84553 -0.00042 -0.00034 0.00014 -0.00019 1.84533 R7 2.55418 -0.00148 -0.00098 -0.00036 -0.00134 2.55284 R8 2.72993 -0.00031 -0.00162 0.00177 0.00014 2.73008 R9 2.53308 0.00059 0.00211 -0.00169 0.00042 2.53349 R10 2.45258 -0.00028 -0.00249 0.00259 0.00009 2.45268 R11 2.60151 -0.00084 -0.00157 0.00079 -0.00077 2.60074 R12 2.50059 0.00035 0.00056 -0.00024 0.00033 2.50091 R13 2.50384 -0.00144 -0.00335 0.00243 -0.00091 2.50292 R14 2.55927 -0.00045 -0.00135 0.00087 -0.00048 2.55879 R15 2.19925 -0.00052 -0.00076 0.00064 -0.00012 2.19913 R16 2.94473 -0.00124 -0.00063 -0.00164 -0.00227 2.94246 R17 2.92892 0.00022 -0.00016 0.00025 0.00009 2.92901 R18 2.89559 -0.00003 -0.00061 0.00075 0.00014 2.89573 R19 2.89157 -0.00036 -0.00043 -0.00011 -0.00055 2.89102 R20 2.84024 -0.00028 -0.00081 0.00031 -0.00050 2.83974 R21 2.06760 0.00064 0.00155 -0.00105 0.00051 2.06811 R22 2.06425 0.00010 0.00034 -0.00022 0.00013 2.06438 R23 2.05735 -0.00026 0.00013 -0.00026 -0.00013 2.05722 R24 2.63659 0.00045 -0.00080 0.00143 0.00063 2.63721 R25 2.63937 -0.00080 -0.00083 0.00010 -0.00073 2.63864 R26 2.06184 0.00002 -0.00030 0.00046 0.00016 2.06200 R27 2.06557 0.00008 0.00024 -0.00019 0.00005 2.06562 R28 2.06542 0.00009 0.00016 -0.00004 0.00012 2.06554 R29 2.61863 0.00014 -0.00034 0.00058 0.00024 2.61887 R30 2.63020 0.00007 -0.00048 0.00061 0.00013 2.63034 R31 2.04890 0.00015 0.00033 -0.00022 0.00010 2.04900 R32 2.59482 0.00029 -0.00011 0.00046 0.00036 2.59518 R33 2.77401 -0.00023 -0.00013 -0.00025 -0.00038 2.77363 R34 2.62471 -0.00038 0.00023 -0.00072 -0.00049 2.62422 R35 2.04843 -0.00010 -0.00018 0.00005 -0.00013 2.04830 R36 2.62338 -0.00038 0.00001 -0.00049 -0.00047 2.62291 R37 2.04996 -0.00014 -0.00015 -0.00006 -0.00021 2.04975 R38 2.04241 -0.00009 0.00013 -0.00032 -0.00018 2.04223 R39 2.04358 -0.00018 -0.00031 0.00007 -0.00024 2.04334 R40 2.65322 -0.00035 -0.00148 0.00126 -0.00021 2.65301 R41 2.65442 -0.00108 -0.00134 0.00015 -0.00119 2.65323 R42 2.04351 -0.00020 -0.00025 -0.00007 -0.00032 2.04320 R43 2.61834 0.00029 0.00011 0.00023 0.00034 2.61868 R44 2.05055 0.00009 0.00068 -0.00064 0.00004 2.05059 R45 2.61888 0.00049 0.00032 0.00022 0.00054 2.61942 R46 2.04926 0.00024 0.00056 -0.00025 0.00031 2.04957 R47 2.65327 -0.00071 -0.00120 0.00048 -0.00072 2.65255 R48 2.05082 -0.00004 0.00015 -0.00024 -0.00009 2.05073 R49 2.65105 -0.00036 -0.00089 0.00057 -0.00032 2.65073 R50 2.05118 -0.00011 0.00010 -0.00030 -0.00020 2.05098 R51 2.69836 0.00053 0.00142 -0.00090 0.00052 2.69888 A1 1.56289 -0.00040 -0.00170 0.00118 -0.00053 1.56237 A2 1.86222 -0.00095 0.00025 -0.00297 -0.00272 1.85950 A3 2.09196 -0.00089 -0.00145 0.00019 -0.00126 2.09070 A4 1.91273 0.00040 -0.00069 0.00118 0.00049 1.91321 A5 2.26638 0.00048 0.00189 -0.00155 0.00034 2.26672 A6 1.95524 -0.00006 0.00151 -0.00208 -0.00057 1.95467 A7 1.79383 -0.00144 -0.00172 -0.00125 -0.00297 1.79086 A8 1.79421 -0.00143 -0.00148 -0.00233 -0.00381 1.79039 A9 1.88209 0.00065 -0.00024 -0.00136 -0.00159 1.88050 A10 1.90284 -0.00075 -0.00159 -0.00104 -0.00263 1.90021 A11 1.93668 -0.00062 -0.00101 -0.00063 -0.00163 1.93505 A12 1.92087 -0.00035 0.00091 -0.00073 0.00017 1.92103 A13 1.90934 -0.00062 -0.00310 0.00428 0.00119 1.91053 A14 1.91186 0.00167 0.00494 -0.00056 0.00437 1.91623 A15 1.94305 0.00003 -0.00232 0.00194 -0.00038 1.94267 A16 1.94766 -0.00023 -0.00161 -0.00015 -0.00175 1.94591 A17 1.85650 -0.00005 -0.00018 0.00066 0.00048 1.85698 A18 1.92679 0.00001 -0.00070 -0.00006 -0.00075 1.92604 A19 1.90500 0.00011 0.00332 -0.00170 0.00161 1.90661 A20 1.88209 0.00014 0.00177 -0.00081 0.00096 1.88305 A21 1.91670 -0.00014 0.00112 -0.00145 -0.00032 1.91637 A22 1.90185 -0.00011 -0.00021 -0.00078 -0.00099 1.90086 A23 1.88197 0.00028 0.00207 -0.00057 0.00150 1.88348 A24 1.90143 -0.00024 -0.00403 0.00259 -0.00144 1.89999 A25 1.95511 0.00027 0.00050 0.00094 0.00145 1.95655 A26 1.90611 -0.00006 0.00058 -0.00082 -0.00023 1.90588 A27 2.14089 0.00166 0.00285 -0.00065 0.00221 2.14310 A28 2.10781 -0.00151 -0.00272 0.00082 -0.00189 2.10592 A29 2.03437 -0.00015 -0.00005 -0.00023 -0.00027 2.03410 A30 1.92505 -0.00023 -0.00428 0.00395 -0.00032 1.92473 A31 1.92881 -0.00006 0.00007 -0.00015 -0.00008 1.92873 A32 1.92190 0.00010 0.00111 -0.00081 0.00030 1.92219 A33 1.89800 0.00012 0.00125 -0.00123 0.00003 1.89803 A34 1.89642 0.00003 0.00072 -0.00091 -0.00019 1.89623 A35 1.89294 0.00004 0.00122 -0.00096 0.00027 1.89321 A36 1.98288 0.00041 0.00030 0.00053 0.00083 1.98372 A37 2.12039 -0.00003 0.00118 -0.00156 -0.00036 2.12003 A38 2.17990 -0.00038 -0.00156 0.00106 -0.00048 2.17942 A39 2.08112 0.00068 0.00041 0.00075 0.00116 2.08228 A40 2.04608 -0.00052 -0.00036 -0.00057 -0.00093 2.04515 A41 2.15593 -0.00016 -0.00002 -0.00019 -0.00021 2.15572 A42 2.13214 0.00018 -0.00015 0.00046 0.00031 2.13244 A43 2.05891 -0.00032 -0.00371 0.00364 -0.00007 2.05885 A44 2.09211 0.00014 0.00387 -0.00411 -0.00023 2.09188 A45 2.00243 -0.00002 -0.00073 0.00077 0.00004 2.00247 A46 2.07672 -0.00056 -0.00235 0.00134 -0.00101 2.07571 A47 2.20395 0.00059 0.00306 -0.00211 0.00095 2.20490 A48 2.04811 0.00013 0.00087 -0.00068 0.00020 2.04831 A49 2.11120 -0.00002 0.00059 -0.00068 -0.00009 2.11111 A50 2.12387 -0.00011 -0.00146 0.00136 -0.00010 2.12377 A51 2.06597 0.00011 0.00111 -0.00107 0.00004 2.06601 A52 2.12221 -0.00002 0.00100 -0.00112 -0.00012 2.12209 A53 2.09501 -0.00009 -0.00212 0.00219 0.00007 2.09508 A54 1.92436 0.00073 0.00151 0.00049 0.00200 1.92637 A55 2.14098 -0.00015 -0.00040 0.00026 -0.00014 2.14085 A56 2.21779 -0.00058 -0.00108 -0.00080 -0.00188 2.21591 A57 1.92131 0.00008 0.00062 -0.00040 0.00022 1.92153 A58 2.10933 -0.00009 0.00102 -0.00152 -0.00050 2.10883 A59 2.25248 0.00001 -0.00166 0.00194 0.00029 2.25277 A60 2.06886 -0.00001 0.00057 -0.00065 -0.00007 2.06878 A61 2.08448 0.00013 0.00120 -0.00106 0.00014 2.08461 A62 2.12985 -0.00012 -0.00177 0.00171 -0.00006 2.12979 A63 2.12207 0.00069 0.00225 -0.00092 0.00134 2.12340 A64 2.08451 -0.00051 -0.00232 0.00144 -0.00088 2.08363 A65 2.07661 -0.00018 0.00007 -0.00052 -0.00046 2.07615 A66 1.99946 0.00174 0.00238 0.00185 0.00423 2.00368 A67 2.12403 -0.00077 -0.00064 -0.00119 -0.00182 2.12221 A68 2.15967 -0.00097 -0.00175 -0.00065 -0.00239 2.15728 A69 2.10753 0.00015 0.00013 0.00017 0.00030 2.10784 A70 2.10010 -0.00011 -0.00117 0.00104 -0.00013 2.09997 A71 2.07549 -0.00003 0.00102 -0.00120 -0.00018 2.07531 A72 2.10885 -0.00004 -0.00131 0.00136 0.00005 2.10890 A73 2.07517 -0.00023 -0.00263 0.00218 -0.00045 2.07472 A74 2.09917 0.00027 0.00394 -0.00355 0.00040 2.09956 A75 2.08832 0.00022 0.00121 -0.00087 0.00035 2.08867 A76 2.10036 0.00013 0.00181 -0.00148 0.00033 2.10069 A77 2.09449 -0.00035 -0.00303 0.00235 -0.00068 2.09381 A78 2.08700 0.00040 0.00246 -0.00182 0.00064 2.08764 A79 2.10228 -0.00004 0.00048 -0.00050 -0.00001 2.10227 A80 2.09390 -0.00035 -0.00294 0.00232 -0.00062 2.09328 A81 2.09804 -0.00054 -0.00257 0.00169 -0.00089 2.09715 A82 2.09231 0.00019 0.00058 -0.00019 0.00039 2.09270 A83 2.09284 0.00035 0.00200 -0.00150 0.00050 2.09333 A84 3.13983 0.00017 0.00131 0.00209 0.00340 3.14323 A85 3.14146 -0.00002 -0.00045 0.00009 -0.00036 3.14110 D1 0.00546 -0.00001 -0.00087 0.00124 0.00036 0.00582 D2 -3.13107 0.00007 0.00658 -0.00468 0.00188 -3.12919 D3 -0.00388 -0.00002 0.00062 -0.00229 -0.00168 -0.00555 D4 3.12651 -0.00003 -0.00061 -0.00044 -0.00104 3.12547 D5 -2.84875 -0.00028 0.00290 -0.00399 -0.00108 -2.84984 D6 -0.76352 -0.00075 0.00296 -0.00623 -0.00328 -0.76680 D7 1.34363 0.00044 0.00742 -0.00800 -0.00058 1.34304 D8 3.00303 0.00008 -0.00066 0.00159 0.00093 3.00396 D9 0.01208 0.00011 0.00064 0.00288 0.00352 0.01560 D10 -1.02387 0.00039 0.00034 0.00724 0.00758 -1.01629 D11 1.05759 -0.00006 -0.00403 0.00906 0.00503 1.06263 D12 3.12456 -0.00003 -0.00227 0.00733 0.00506 3.12961 D13 1.93248 0.00031 -0.00162 0.00597 0.00436 1.93684 D14 -2.26923 -0.00013 -0.00598 0.00779 0.00181 -2.26743 D15 -0.20227 -0.00011 -0.00423 0.00606 0.00183 -0.20044 D16 -0.01964 -0.00011 -0.00039 -0.00307 -0.00346 -0.02310 D17 3.13225 -0.00018 -0.00457 0.00198 -0.00259 3.12966 D18 -2.99086 0.00007 0.00151 -0.00185 -0.00035 -2.99121 D19 0.16103 0.00000 -0.00267 0.00320 0.00053 0.16155 D20 -0.00538 0.00005 0.00086 0.00022 0.00108 -0.00430 D21 3.13095 -0.00004 -0.00685 0.00637 -0.00050 3.13045 D22 0.00232 -0.00007 -0.00037 -0.00209 -0.00247 -0.00015 D23 -3.12637 -0.00004 0.00066 -0.00146 -0.00080 -3.12716 D24 -0.00090 -0.00009 -0.00078 -0.00183 -0.00261 -0.00351 D25 3.13328 -0.00006 -0.00127 -0.00001 -0.00127 3.13200 D26 0.01766 0.00003 -0.00010 0.00177 0.00167 0.01933 D27 -3.13479 0.00011 0.00431 -0.00355 0.00076 -3.13403 D28 -0.01039 0.00004 0.00056 0.00010 0.00066 -0.00973 D29 3.13879 -0.00000 0.00106 -0.00176 -0.00070 3.13808 D30 -0.94452 0.00015 0.00936 0.00965 0.01901 -0.92551 D31 1.21695 0.00001 0.00558 0.01090 0.01648 1.23343 D32 -3.01791 0.00003 0.00674 0.01024 0.01698 -3.00093 D33 -3.01827 0.00087 0.01090 0.01213 0.02303 -2.99524 D34 -0.85680 0.00073 0.00712 0.01337 0.02050 -0.83630 D35 1.19152 0.00075 0.00829 0.01271 0.02100 1.21252 D36 1.16349 -0.00058 0.00620 0.01057 0.01678 1.18027 D37 -2.95822 -0.00072 0.00242 0.01182 0.01424 -2.94398 D38 -0.90990 -0.00070 0.00359 0.01116 0.01474 -0.89516 D39 1.25140 -0.00054 -0.01458 -0.00372 -0.01830 1.23310 D40 -0.83032 -0.00017 -0.01255 -0.00347 -0.01603 -0.84635 D41 -2.94107 -0.00011 -0.01088 -0.00481 -0.01569 -2.95676 D42 -2.97080 -0.00040 -0.01528 -0.00642 -0.02170 -2.99250 D43 1.23066 -0.00003 -0.01326 -0.00617 -0.01943 1.21124 D44 -0.88008 0.00003 -0.01159 -0.00750 -0.01909 -0.89917 D45 -0.87090 -0.00034 -0.01541 -0.00194 -0.01735 -0.88825 D46 -2.95262 0.00003 -0.01338 -0.00169 -0.01508 -2.96770 D47 1.21982 0.00009 -0.01171 -0.00302 -0.01474 1.20508 D48 -3.03016 -0.00041 -0.02471 -0.00165 -0.02636 -3.05652 D49 0.09427 -0.00015 -0.01634 -0.00564 -0.02198 0.07229 D50 1.17856 -0.00043 -0.02186 -0.00230 -0.02415 1.15441 D51 -1.98019 -0.00018 -0.01349 -0.00628 -0.01977 -1.99996 D52 -0.92835 -0.00065 -0.02410 -0.00372 -0.02783 -0.95618 D53 2.19608 -0.00039 -0.01574 -0.00770 -0.02345 2.17264 D54 1.12066 -0.00012 0.00009 -0.00474 -0.00465 1.11601 D55 -0.97865 -0.00008 0.00125 -0.00568 -0.00443 -0.98308 D56 -3.06962 -0.00016 -0.00103 -0.00388 -0.00491 -3.07452 D57 -1.05261 0.00016 0.00433 -0.00590 -0.00157 -1.05418 D58 3.13127 0.00020 0.00549 -0.00684 -0.00135 3.12992 D59 1.04030 0.00012 0.00321 -0.00503 -0.00183 1.03847 D60 -3.11840 -0.00009 0.00054 -0.00384 -0.00329 -3.12169 D61 1.06548 -0.00005 0.00171 -0.00478 -0.00307 1.06241 D62 -1.02549 -0.00013 -0.00058 -0.00297 -0.00354 -1.02904 D63 1.89015 -0.00008 0.00046 -0.00462 -0.00416 1.88600 D64 -1.24578 0.00001 0.00876 -0.01122 -0.00246 -1.24824 D65 -2.22241 -0.00020 -0.00419 -0.00226 -0.00645 -2.22886 D66 0.92485 -0.00011 0.00411 -0.00887 -0.00476 0.92008 D67 -0.14266 0.00002 0.00051 -0.00485 -0.00434 -0.14700 D68 3.00460 0.00011 0.00880 -0.01146 -0.00265 3.00195 D69 -0.00519 -0.00020 0.00073 -0.00192 -0.00120 -0.00639 D70 3.12457 0.00006 0.00459 -0.00330 0.00128 3.12585 D71 -3.13030 -0.00042 -0.00730 0.00190 -0.00540 -3.13569 D72 -0.00053 -0.00017 -0.00345 0.00052 -0.00292 -0.00346 D73 -3.12731 -0.00006 -0.00447 0.00381 -0.00068 -3.12799 D74 0.02136 -0.00017 -0.00583 0.00436 -0.00148 0.01988 D75 -0.00187 0.00020 0.00341 0.00005 0.00346 0.00159 D76 -3.13639 0.00009 0.00206 0.00061 0.00266 -3.13372 D77 3.13208 0.00029 0.00489 -0.00191 0.00297 3.13506 D78 -0.00608 0.00023 0.00398 -0.00171 0.00227 -0.00380 D79 0.00210 0.00003 0.00110 -0.00057 0.00053 0.00263 D80 -3.13606 -0.00003 0.00020 -0.00036 -0.00017 -3.13622 D81 0.00257 -0.00009 -0.00109 -0.00054 -0.00164 0.00093 D82 -3.13922 -0.00008 -0.00182 0.00073 -0.00109 -3.14031 D83 3.13695 0.00002 0.00026 -0.00107 -0.00082 3.13613 D84 -0.00483 0.00003 -0.00047 0.00019 -0.00028 -0.00511 D85 0.00182 0.00006 -0.00029 0.00297 0.00269 0.00450 D86 -3.12739 0.00007 0.00104 0.00095 0.00200 -3.12539 D87 3.12941 0.00001 -0.00147 0.00232 0.00086 3.13026 D88 0.00020 0.00002 -0.00013 0.00030 0.00017 0.00037 D89 -2.95563 -0.00003 0.00100 -0.00274 -0.00173 -2.95737 D90 0.18869 -0.00006 0.00160 -0.00434 -0.00275 0.18594 D91 0.20050 0.00002 0.00221 -0.00205 0.00016 0.20066 D92 -2.93836 -0.00001 0.00280 -0.00366 -0.00086 -2.93922 D93 -3.14029 -0.00003 -0.00056 -0.00014 -0.00070 -3.14099 D94 -0.00135 0.00009 0.00145 0.00004 0.00149 0.00014 D95 -0.00216 0.00003 0.00036 -0.00036 0.00000 -0.00216 D96 3.13678 0.00015 0.00236 -0.00017 0.00220 3.13897 D97 3.13803 0.00006 0.00058 0.00068 0.00126 3.13928 D98 -0.00089 -0.00006 -0.00145 0.00049 -0.00096 -0.00185 D99 -0.00338 0.00005 0.00129 -0.00057 0.00072 -0.00266 D100 3.14090 -0.00006 -0.00074 -0.00076 -0.00149 3.13940 D101 -3.13068 -0.00002 0.00124 -0.00208 -0.00085 -3.13153 D102 0.02297 0.00001 0.00268 -0.00293 -0.00026 0.02272 D103 0.00819 0.00001 0.00064 -0.00048 0.00017 0.00836 D104 -3.12134 0.00004 0.00208 -0.00133 0.00075 -3.12058 D105 3.13277 0.00002 -0.00152 0.00224 0.00072 3.13349 D106 -0.00458 -0.00000 -0.00211 0.00248 0.00037 -0.00421 D107 -0.00617 -0.00001 -0.00094 0.00068 -0.00027 -0.00643 D108 3.13968 -0.00003 -0.00154 0.00092 -0.00062 3.13905 D109 -0.00467 0.00000 0.00018 -0.00021 -0.00004 -0.00471 D110 -3.14007 0.00002 0.00044 -0.00006 0.00038 -3.13969 D111 3.12503 -0.00003 -0.00126 0.00064 -0.00062 3.12441 D112 -0.01038 -0.00001 -0.00099 0.00079 -0.00020 -0.01057 D113 0.00066 0.00001 0.00042 -0.00018 0.00024 0.00089 D114 -3.13792 -0.00001 0.00001 -0.00034 -0.00032 -3.13824 D115 3.13794 0.00003 0.00102 -0.00042 0.00060 3.13854 D116 -0.00063 0.00000 0.00060 -0.00057 0.00003 -0.00060 D117 -0.00097 -0.00000 -0.00070 0.00071 0.00000 -0.00097 D118 -3.14052 0.00002 -0.00032 0.00099 0.00067 -3.13985 D119 3.13445 -0.00002 -0.00095 0.00054 -0.00041 3.13404 D120 -0.00510 0.00001 -0.00057 0.00083 0.00026 -0.00484 D121 0.00297 -0.00000 0.00040 -0.00051 -0.00010 0.00286 D122 -3.14067 -0.00003 0.00002 -0.00080 -0.00077 -3.14144 D123 3.14156 0.00002 0.00082 -0.00036 0.00046 -3.14117 D124 -0.00208 -0.00000 0.00044 -0.00065 -0.00021 -0.00229 Item Value Threshold Converged? Maximum Force 0.001736 0.000002 NO RMS Force 0.000419 0.000001 NO Maximum Displacement 0.132331 0.000006 NO RMS Displacement 0.028736 0.000004 NO Predicted change in Energy=-9.392229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757605 -1.646390 2.616690 2 9 0 -3.552581 -1.011521 1.760989 3 9 0 -6.971427 -0.900580 -1.441161 4 8 0 -0.782469 0.264877 -1.225212 5 7 0 -2.123242 1.986200 0.747408 6 7 0 1.554792 -1.067162 0.251239 7 7 0 -1.841213 2.692348 -0.369176 8 7 0 -3.709296 3.487713 0.613687 9 7 0 8.616947 0.949706 -1.717421 10 6 0 -1.500183 -0.222021 -0.114056 11 6 0 -0.874139 -1.588152 0.293689 12 6 0 -1.369139 0.791902 1.050926 13 6 0 -2.978568 -0.421962 -0.464074 14 6 0 -0.800824 -2.543999 -0.898562 15 6 0 0.487016 -1.409497 0.904850 16 6 0 -3.934142 -0.801012 0.479730 17 6 0 -3.436505 -0.213010 -1.766500 18 6 0 2.653148 -0.967144 1.074455 19 6 0 -5.277596 -0.968500 0.183674 20 6 0 -4.774688 -0.369890 -2.115904 21 6 0 -3.244381 2.460690 1.308920 22 6 0 2.407034 -1.243417 2.396983 23 6 0 -5.674598 -0.745673 -1.128257 24 6 0 3.941502 -0.569997 0.494213 25 6 0 -2.820315 3.582095 -0.403300 26 6 0 5.137300 -0.658963 1.224365 27 6 0 3.983894 -0.086408 -0.823227 28 6 0 6.341964 -0.267695 0.662242 29 6 0 5.182793 0.306025 -1.397700 30 6 0 6.369106 0.218153 -0.654383 31 6 0 7.608238 0.620764 -1.239335 32 1 0 -1.532314 -2.013957 1.057363 33 1 0 -0.316514 1.058597 1.170269 34 1 0 -1.744792 0.388162 1.989542 35 1 0 -0.132025 -2.144802 -1.662750 36 1 0 -1.791772 -2.685038 -1.337821 37 1 0 -0.422595 -3.517888 -0.577296 38 1 0 -0.995496 1.214993 -1.299167 39 1 0 -2.712055 0.074997 -2.520088 40 1 0 -5.985596 -1.259498 0.951088 41 1 0 -5.119766 -0.206170 -3.131114 42 1 0 -3.668446 2.040522 2.209776 43 1 0 3.088831 -1.222478 3.235967 44 1 0 -2.885064 4.323287 -1.187816 45 1 0 5.132931 -1.047806 2.237421 46 1 0 3.059634 -0.020483 -1.386894 47 1 0 7.262604 -0.340958 1.232075 48 1 0 5.207996 0.681859 -2.415569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439931 0.000000 3 F 8.761297 4.685571 0.000000 4 O 4.559055 4.268502 6.301438 0.000000 5 N 4.998921 3.472275 6.052126 2.941403 0.000000 6 N 2.562493 5.326134 8.694158 3.068717 4.805949 7 N 5.873151 4.602720 6.354320 2.783226 1.350905 8 N 7.093958 4.645855 5.841319 4.725943 2.188147 9 N 9.343098 12.807934 15.700231 9.437175 11.068033 10 C 3.818823 2.889886 5.670640 1.409557 2.450829 11 C 2.839421 3.107977 6.376470 2.397745 3.813412 12 C 3.594430 2.919580 6.360867 2.408887 1.444695 13 C 4.994930 2.372336 4.138441 2.423619 2.828165 14 C 3.948594 4.122362 6.408712 2.827865 4.998071 15 C 1.749209 4.148458 7.835249 2.992037 4.285907 16 C 5.224342 1.353339 3.595113 3.738447 3.334601 17 C 6.233578 3.618601 3.615836 2.750505 3.588999 18 C 2.536326 6.243747 9.948125 4.313908 5.625220 19 C 6.542381 2.337830 2.348141 4.869532 4.358669 20 C 7.391425 4.115280 2.358511 4.139332 4.558495 21 C 5.881689 3.515054 5.722932 4.159859 1.340668 22 C 1.712096 5.997939 10.139251 5.056498 5.803010 23 C 7.497277 3.594631 1.343007 4.996353 4.857302 24 C 3.975014 7.613209 11.088146 5.096012 6.586303 25 C 7.018469 5.130465 6.197036 3.978981 2.087323 26 C 4.700565 8.713570 12.400995 6.472833 7.742083 27 C 4.967445 8.020752 11.002898 4.796166 6.637749 28 C 6.075009 9.983113 13.493377 7.389429 8.760537 29 C 6.285661 9.381898 12.214043 5.967897 7.797604 30 C 6.757617 10.285232 13.410458 7.174472 8.786978 31 C 8.181693 11.671769 14.660213 8.398263 10.025631 32 H 2.794698 2.362508 6.088200 3.311420 4.055432 33 H 3.250049 3.886704 7.412543 2.566209 2.074494 34 H 3.285530 2.297705 6.383438 3.357961 2.059089 35 H 4.399257 4.970565 6.955185 2.533983 5.180636 36 H 4.818327 3.937478 5.479397 3.119835 5.126258 37 H 3.885476 4.641796 7.105193 3.854688 5.911178 38 H 5.157016 4.567341 6.340943 0.976509 2.460699 39 H 6.433367 4.496068 4.500898 2.331536 3.830917 40 H 6.956628 2.576236 2.612191 5.842305 5.049141 41 H 8.345956 5.199744 2.601307 4.760934 5.369225 42 H 5.774844 3.087037 5.734902 4.825030 2.128175 43 H 2.449045 6.806499 11.099006 6.091085 6.607137 44 H 7.961178 6.131982 6.637117 4.570886 3.128488 45 H 4.432339 8.698645 12.651843 6.978891 8.004835 46 H 4.896080 7.390042 10.069742 3.856077 5.953506 47 H 6.777634 10.848855 14.493689 8.433771 9.682184 48 H 7.109877 9.851847 12.320386 6.121805 8.090290 6 7 8 9 10 6 N 0.000000 7 N 5.104085 0.000000 8 N 6.970573 2.255739 0.000000 9 N 7.603776 10.687734 12.798898 0.000000 10 C 3.190702 2.945324 4.378575 10.310191 0.000000 11 C 2.484540 4.438164 5.822793 10.028260 1.557081 12 C 3.555980 2.418933 3.596514 10.363906 1.549966 13 C 4.634578 3.316852 4.120812 11.743437 1.532355 14 C 3.008657 5.364885 6.864959 10.078239 2.548752 15 C 1.297901 4.885583 6.455732 8.862162 2.529274 16 C 5.500131 4.159875 4.296704 12.861660 2.571374 17 C 5.451045 3.597023 4.408521 12.109501 2.545584 18 C 1.376253 5.972874 7.780665 6.858264 4.383825 19 C 6.833435 5.051354 4.743660 14.154575 3.861958 20 C 6.793517 4.586244 4.844257 13.462392 3.840787 21 C 6.049504 2.199671 1.324489 12.334217 3.502003 22 C 2.315513 6.417903 7.935567 7.765380 4.755513 23 C 7.366848 5.204905 4.981801 14.403808 4.327650 24 C 2.450019 6.695381 8.661062 5.390789 5.486622 25 C 6.417599 1.323426 1.354052 11.809629 4.037042 26 C 3.734697 7.903816 9.789286 4.832169 6.785166 27 C 2.831412 6.469893 8.603733 4.830972 5.531402 28 C 4.870841 8.762994 10.730017 3.510044 7.880609 29 C 4.215096 7.489263 9.655986 3.508555 6.825595 30 C 5.064564 8.579762 10.671092 2.591912 7.900090 31 C 6.458724 9.712917 11.821154 1.163727 9.216284 32 H 3.328135 4.927448 5.933336 10.931159 2.141095 33 H 2.977458 2.713621 4.209674 9.389214 2.165766 34 H 4.003364 3.298806 3.919116 11.019190 2.203924 35 H 2.769479 5.290810 7.050125 9.280274 2.822658 36 H 4.042540 5.464155 6.751899 11.031631 2.765696 37 H 3.256161 6.373604 7.829386 10.147542 3.498360 38 H 3.757121 1.939767 4.023553 9.625194 1.929821 39 H 5.214477 3.497901 4.739374 11.391035 2.710322 40 H 7.575239 5.876742 5.275547 15.007857 4.725444 41 H 7.532021 5.174806 5.445891 13.857556 4.712141 42 H 6.385592 3.227174 2.154886 12.943864 3.901366 43 H 3.359465 7.254534 8.676220 7.733984 5.769109 44 H 7.130228 2.102322 2.150105 11.998241 4.871415 45 H 4.092478 8.331974 10.069381 5.636417 7.085871 46 H 2.458367 5.693286 7.882143 5.651038 4.738425 47 H 5.836826 9.728537 11.637170 3.492791 8.866378 48 H 4.849417 7.610594 9.826867 3.490000 7.149380 11 12 13 14 15 11 C 0.000000 12 C 2.546191 0.000000 13 C 2.522464 2.521697 0.000000 14 C 1.529863 3.905345 3.071546 0.000000 15 C 1.502724 2.883194 3.854796 2.489562 0.000000 16 C 3.165093 3.072927 1.395553 3.841273 4.483036 17 C 3.563862 3.636171 1.396310 3.624037 4.895070 18 C 3.665651 4.390169 5.863490 4.278923 2.217334 19 C 4.448202 4.373463 2.450268 4.867743 5.826262 20 C 4.743899 4.793364 2.440758 4.690444 6.155588 21 C 4.800194 2.523479 3.394679 5.990899 5.391192 22 C 3.912644 4.495984 6.153466 4.779380 2.437317 23 C 5.077018 5.064579 2.795444 5.200040 6.522245 24 C 4.926181 5.510681 6.987675 5.322233 3.578667 25 C 5.568200 3.464947 4.007643 6.469363 6.129085 26 C 6.153613 6.668496 8.293028 6.581907 4.721285 27 C 5.206076 5.739236 6.979789 5.379494 4.118855 28 C 7.345174 7.793261 9.389606 7.657486 5.970175 29 C 6.567734 7.011395 8.246783 6.646461 5.504096 30 C 7.525037 7.944665 9.371498 7.687457 6.299162 31 C 8.898326 9.266493 10.666245 8.991339 7.709170 32 H 1.094396 2.810608 2.634553 2.154453 2.113369 33 H 2.843346 1.092423 3.456828 4.182501 2.609137 34 H 2.745864 1.088633 2.863343 4.222533 3.064164 35 H 2.165236 4.185537 3.536638 1.091161 2.741615 36 H 2.169570 4.239557 2.700635 1.093078 3.442303 37 H 2.164807 4.703333 4.016289 1.093037 2.733031 38 H 3.226382 2.416930 2.703623 3.785288 3.734097 39 H 3.749846 3.881948 2.131945 3.625092 4.916094 40 H 5.164027 5.052711 3.427298 5.652700 6.474515 41 H 5.627121 5.705507 3.427010 5.394719 7.012346 42 H 4.964556 2.861608 3.699897 6.237215 5.556377 43 H 4.949329 5.357764 7.151536 5.828393 3.498361 44 H 6.417460 4.447547 4.801034 7.182433 6.972445 45 H 6.336794 6.860700 8.572408 6.876222 4.846761 46 H 4.555933 5.120251 6.121492 4.637859 3.714811 47 H 8.285087 8.707650 10.380997 8.626232 6.867128 48 H 7.034586 7.435550 8.488026 6.986658 6.138942 16 17 18 19 20 16 C 0.000000 17 C 2.374645 0.000000 18 C 6.616168 6.761924 0.000000 19 C 1.385847 2.786317 7.980613 0.000000 20 C 2.762191 1.391915 8.106037 2.428849 0.000000 21 C 3.435408 4.079681 6.825384 4.142401 4.699303 22 C 6.639434 7.248674 1.373310 8.001740 8.526800 23 C 2.370205 2.387498 8.616980 1.388678 1.387983 24 C 7.879045 7.724847 1.467741 9.232931 9.100809 25 C 4.607817 4.079316 7.268984 5.204871 4.729775 26 C 9.103061 9.091440 2.507681 10.471338 10.463673 27 C 8.056280 7.481184 2.479471 9.357731 8.857998 28 C 10.291554 10.075725 3.777104 11.650508 11.458991 29 C 9.373835 8.642784 3.759204 10.655745 10.006203 30 C 10.415461 9.877890 4.266398 11.736957 11.254598 31 C 11.755985 11.088708 5.694559 13.061219 12.453378 32 H 2.752030 3.852734 4.314418 3.985404 4.825512 33 H 4.125799 4.469445 3.596067 5.449296 5.719687 34 H 2.913232 4.163070 4.692133 4.193137 5.158449 35 H 4.566408 3.829122 4.078769 5.591947 4.990989 36 H 3.382720 2.999972 5.341119 4.172819 3.855270 37 H 4.563954 4.628184 4.323745 5.536198 5.587299 38 H 3.983013 2.866377 4.869127 5.030193 4.178661 39 H 3.355562 1.084284 6.541574 3.870558 2.148428 40 H 2.154264 3.870180 8.644570 1.083913 3.415281 41 H 3.846783 2.166930 8.870404 3.404979 1.084682 42 H 3.337360 4.576350 7.092077 3.968459 5.073989 43 H 7.556231 8.283944 2.219719 8.909439 9.550097 44 H 5.489965 4.606186 7.986133 5.967261 5.143728 45 H 9.239167 9.495447 2.740132 10.611468 10.843058 46 H 7.280551 6.510069 2.668265 8.536676 7.875922 47 H 11.231420 11.112100 4.654465 12.599587 12.494247 48 H 9.703625 8.714900 4.628901 10.928284 10.042407 21 22 23 24 25 21 C 0.000000 22 C 6.844178 0.000000 23 C 4.703887 8.831072 0.000000 24 C 7.841284 2.535473 9.753597 0.000000 25 C 2.090234 7.645412 5.234699 7.985460 0.000000 26 C 8.943823 3.028362 11.065238 1.403912 9.162942 27 C 7.954980 3.767613 9.685770 1.404031 7.741544 28 C 9.988007 4.409653 12.158623 2.425250 9.995180 29 C 9.109646 4.950276 10.911536 2.426428 8.704666 30 C 10.064923 5.210090 12.091498 2.798877 9.789005 31 C 11.298597 6.614417 13.353398 4.227062 10.873048 32 H 4.797595 4.231640 4.852216 5.689010 5.925224 33 H 3.249230 3.771181 6.103088 4.608696 3.887568 34 H 2.647147 4.479477 5.142920 5.957182 4.133237 35 H 6.303026 4.872448 5.741373 4.870947 6.450617 36 H 5.966056 5.801466 4.345272 6.379670 6.419360 37 H 6.874859 4.693224 5.964250 5.374341 7.495939 38 H 3.662153 5.593077 5.076162 5.547644 3.120211 39 H 4.542709 7.219479 3.374516 7.332929 4.097834 40 H 4.634879 8.516285 2.164351 9.961498 5.940908 41 H 5.508459 9.396193 2.147170 9.766368 5.203786 42 H 1.080700 6.908745 4.788528 8.226134 3.150228 43 H 7.575541 1.081287 9.801607 2.944486 8.440747 44 H 3.135613 8.476159 5.786139 8.565948 1.081214 45 H 9.129678 2.737561 11.323505 2.164850 9.574107 46 H 7.291382 4.029787 8.768102 2.149005 6.965618 47 H 10.874368 5.074250 13.156982 3.409783 10.942123 48 H 9.406314 5.891752 11.051058 3.411449 8.770084 26 27 28 29 30 26 C 0.000000 27 C 2.418842 0.000000 28 C 1.385744 2.792844 0.000000 29 C 2.794368 1.386139 2.432322 0.000000 30 C 2.411715 2.410498 1.403669 1.402704 0.000000 31 C 3.716592 3.716061 2.451287 2.450903 1.428186 32 H 6.807912 6.138454 8.075260 7.516803 8.387183 33 H 5.718131 4.876327 6.808265 6.115816 6.980918 34 H 7.003225 6.399588 8.221162 7.711783 8.535490 35 H 6.189422 4.677881 7.130334 5.858677 6.990355 36 H 7.660406 6.354211 8.717882 7.589111 8.688817 37 H 6.506295 5.590410 7.606541 6.834892 7.751848 38 H 6.891379 5.168605 7.738463 6.245573 7.459678 39 H 8.727657 6.909495 9.603121 7.977578 9.271938 40 H 11.142448 10.193874 12.370766 11.519574 12.545902 41 H 11.152696 9.392407 12.073301 10.459913 11.760460 42 H 9.262797 8.501837 10.388986 9.714257 10.596079 43 H 2.925803 4.309159 4.256589 5.309602 5.288710 44 H 9.746782 8.170735 10.470811 9.015141 10.137867 45 H 1.085127 3.407659 2.133430 3.879362 3.390179 46 H 3.397503 1.084584 3.877340 2.148145 3.397958 47 H 2.148977 3.878016 1.085198 3.414662 2.160942 48 H 3.879680 2.150399 3.414742 1.085332 2.159855 31 32 33 34 35 31 C 0.000000 32 H 9.786025 0.000000 33 H 8.294552 3.306283 0.000000 34 H 9.897421 2.585397 1.777827 0.000000 35 H 8.230390 3.062180 4.280397 4.728230 0.000000 36 H 9.964849 2.500915 4.741487 4.529692 1.775442 37 H 9.058754 2.483021 4.899944 4.857374 1.774263 38 H 8.624438 4.033303 2.565850 3.472852 3.487979 39 H 10.413772 4.307398 4.508305 4.622817 3.509856 40 H 13.896967 4.517989 6.128629 4.666646 6.471492 41 H 12.894368 5.803555 6.570598 6.161558 5.549049 42 H 11.877529 4.725454 3.644201 2.545435 6.709670 43 H 6.622003 5.169888 4.589857 5.245155 5.934815 44 H 11.127476 6.857946 4.776632 5.184692 7.045634 45 H 4.582478 6.837506 5.939040 7.030400 6.643380 46 H 4.595952 5.570847 4.370569 5.886410 3.843894 47 H 2.674368 8.954331 7.707503 9.068548 8.143366 48 H 2.673653 8.047389 6.596998 8.236050 6.088725 36 37 38 39 40 36 H 0.000000 37 H 1.773890 0.000000 38 H 3.980677 4.821771 0.000000 39 H 3.140457 4.682403 2.395165 0.000000 40 H 4.985923 6.195423 6.007317 4.954394 0.000000 41 H 4.520644 6.289108 4.731315 2.499896 4.303898 42 H 6.199860 7.014217 4.487632 5.210527 4.224170 43 H 6.846818 5.669215 6.571943 8.274412 9.357739 44 H 7.094674 8.241391 3.639280 4.455654 6.734664 45 H 7.963316 6.699836 7.428683 9.243289 11.194692 46 H 5.535197 5.001322 4.240068 5.882656 9.424305 47 H 9.699526 8.510523 8.776354 10.665157 13.282977 48 H 7.841829 7.260901 6.325654 7.943954 11.849040 41 42 43 44 45 41 H 0.000000 42 H 5.973195 0.000000 43 H 10.438088 7.573707 0.000000 44 H 5.411680 4.167533 9.274308 0.000000 45 H 11.603763 9.327528 2.281655 10.240563 0.000000 46 H 8.365367 7.902584 4.776662 7.365284 4.299955 47 H 13.129306 11.230102 4.713072 11.427433 2.458833 48 H 10.390537 10.101040 6.329078 8.959074 4.964644 46 47 48 46 H 0.000000 47 H 4.962526 0.000000 48 H 2.483327 4.309627 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2875058 0.0628593 0.0601133 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2069543058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1527004333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.001079 -0.004036 0.001502 Rot= 1.000000 0.000098 -0.000047 -0.000119 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2294 2030. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2486 987. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26277229 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000209769 0.000033980 0.000001863 2 9 0.000244446 -0.000030828 0.000086043 3 9 0.000171642 0.000016492 0.000077975 4 8 0.000079476 -0.000469652 0.000224775 5 7 -0.000075270 -0.000344094 -0.000033587 6 7 0.000021876 -0.000037786 0.000274481 7 7 -0.000058488 0.000228296 0.000273137 8 7 0.000275888 -0.000259915 -0.000137264 9 7 -0.000318818 -0.000128475 0.000212897 10 6 0.000028816 -0.000137434 -0.000076693 11 6 0.000051431 0.000313988 -0.000353509 12 6 -0.000093237 0.000167294 -0.000207069 13 6 0.000085456 0.000025836 -0.000189890 14 6 -0.000020327 0.000129380 -0.000032523 15 6 0.000379267 -0.000294374 -0.000025570 16 6 0.000050591 0.000082517 -0.000031902 17 6 0.000130227 -0.000065714 0.000200165 18 6 -0.000139084 0.000241752 -0.000204798 19 6 0.000003423 0.000026442 -0.000142947 20 6 -0.000082796 -0.000079087 0.000139657 21 6 0.000179901 0.000529995 -0.000147075 22 6 0.000116295 -0.000127898 0.000018886 23 6 -0.000218721 0.000008004 -0.000160524 24 6 0.000119148 0.000013568 -0.000139355 25 6 -0.000414676 0.000014233 0.000134894 26 6 -0.000147947 0.000137279 -0.000316135 27 6 -0.000125353 -0.000131435 0.000290408 28 6 -0.000314048 0.000042198 -0.000266681 29 6 0.000183226 -0.000117955 0.000423846 30 6 0.000042193 -0.000032516 0.000100801 31 6 0.000560535 0.000230207 -0.000382044 32 1 -0.000122546 -0.000101217 0.000178841 33 1 0.000017811 -0.000044665 -0.000040983 34 1 -0.000183776 -0.000112578 0.000027594 35 1 -0.000053467 0.000051865 0.000164957 36 1 -0.000150462 0.000053519 -0.000028374 37 1 0.000011930 -0.000040407 0.000012127 38 1 0.000046453 0.000224059 -0.000039438 39 1 0.000108887 -0.000019126 0.000047455 40 1 0.000018120 0.000011688 -0.000044386 41 1 -0.000016725 -0.000000181 0.000073377 42 1 -0.000086987 0.000020646 0.000028406 43 1 -0.000024797 0.000021319 -0.000069206 44 1 -0.000026407 0.000028286 0.000027400 45 1 -0.000043407 -0.000066682 0.000080057 46 1 -0.000162574 -0.000063355 0.000050621 47 1 0.000070914 0.000048201 -0.000106781 48 1 0.000091729 0.000004328 0.000026073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560535 RMS 0.000169502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512282 RMS 0.000142872 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.95D-05 DEPred=-9.39D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D-01 2.9999D-01 Trust test= 8.46D-01 RLast= 1.00D-01 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00249 0.00329 0.00388 0.00670 0.00745 Eigenvalues --- 0.01070 0.01189 0.01280 0.01444 0.01676 Eigenvalues --- 0.01694 0.01708 0.01766 0.01793 0.01803 Eigenvalues --- 0.01983 0.02054 0.02062 0.02123 0.02131 Eigenvalues --- 0.02150 0.02165 0.02168 0.02175 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02333 0.02373 0.02442 Eigenvalues --- 0.02501 0.02565 0.02585 0.03932 0.04659 Eigenvalues --- 0.04831 0.05407 0.05525 0.05637 0.05679 Eigenvalues --- 0.05946 0.06385 0.07103 0.09117 0.12554 Eigenvalues --- 0.14653 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16025 0.16101 0.16854 Eigenvalues --- 0.17020 0.18359 0.20056 0.21877 0.22122 Eigenvalues --- 0.22389 0.22628 0.23311 0.23635 0.23920 Eigenvalues --- 0.24077 0.24137 0.24663 0.24758 0.24884 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25145 Eigenvalues --- 0.25862 0.26815 0.27857 0.29282 0.29287 Eigenvalues --- 0.29534 0.31931 0.32778 0.33167 0.34309 Eigenvalues --- 0.34446 0.34464 0.34499 0.34796 0.35247 Eigenvalues --- 0.35296 0.35329 0.35346 0.35381 0.35450 Eigenvalues --- 0.35493 0.35550 0.35880 0.35886 0.35943 Eigenvalues --- 0.36027 0.39151 0.41062 0.41526 0.42262 Eigenvalues --- 0.42855 0.42972 0.43959 0.45295 0.45508 Eigenvalues --- 0.46501 0.46632 0.47087 0.47376 0.47585 Eigenvalues --- 0.47727 0.47921 0.48030 0.49232 0.51785 Eigenvalues --- 0.52543 0.52804 0.55084 0.56277 0.59125 Eigenvalues --- 0.61276 0.64944 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.47018189D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36721 0.36780 0.23666 0.02833 Iteration 1 RMS(Cart)= 0.02096152 RMS(Int)= 0.00004114 Iteration 2 RMS(Cart)= 0.00013746 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30553 -0.00006 0.00103 -0.00123 -0.00020 3.30533 R2 3.23539 0.00020 0.00074 -0.00034 0.00040 3.23580 R3 2.55744 0.00015 0.00076 -0.00055 0.00021 2.55765 R4 2.53792 -0.00019 -0.00100 0.00080 -0.00020 2.53772 R5 2.66368 -0.00017 -0.00067 0.00026 -0.00040 2.66327 R6 1.84533 0.00021 -0.00002 0.00021 0.00018 1.84552 R7 2.55284 0.00000 0.00070 -0.00103 -0.00033 2.55251 R8 2.73008 0.00026 -0.00064 0.00104 0.00039 2.73047 R9 2.53349 0.00008 0.00022 0.00004 0.00026 2.53375 R10 2.45268 -0.00026 -0.00072 0.00043 -0.00029 2.45239 R11 2.60074 -0.00034 0.00015 -0.00080 -0.00065 2.60009 R12 2.50091 0.00012 -0.00011 0.00034 0.00023 2.50114 R13 2.50292 -0.00027 -0.00021 -0.00040 -0.00061 2.50231 R14 2.55879 -0.00044 0.00005 -0.00070 -0.00065 2.55814 R15 2.19913 -0.00040 -0.00011 -0.00012 -0.00024 2.19889 R16 2.94246 -0.00024 0.00137 -0.00247 -0.00109 2.94136 R17 2.92901 0.00004 0.00002 0.00005 0.00008 2.92909 R18 2.89573 -0.00049 -0.00029 -0.00065 -0.00094 2.89479 R19 2.89102 -0.00023 0.00025 -0.00084 -0.00059 2.89043 R20 2.83974 0.00006 0.00019 -0.00023 -0.00004 2.83970 R21 2.06811 0.00024 0.00015 0.00042 0.00057 2.06868 R22 2.06438 0.00000 -0.00000 0.00005 0.00005 2.06442 R23 2.05722 0.00013 0.00003 0.00017 0.00020 2.05742 R24 2.63721 -0.00027 -0.00064 0.00042 -0.00022 2.63699 R25 2.63864 -0.00036 0.00026 -0.00092 -0.00066 2.63798 R26 2.06200 -0.00013 -0.00022 0.00003 -0.00019 2.06181 R27 2.06562 0.00014 0.00004 0.00021 0.00025 2.06587 R28 2.06554 0.00004 -0.00004 0.00016 0.00011 2.06565 R29 2.61887 0.00004 -0.00026 0.00036 0.00009 2.61896 R30 2.63034 0.00009 -0.00022 0.00036 0.00013 2.63047 R31 2.04900 0.00004 0.00004 0.00005 0.00009 2.04909 R32 2.59518 0.00005 -0.00029 0.00044 0.00015 2.59533 R33 2.77363 -0.00006 0.00025 -0.00044 -0.00019 2.77344 R34 2.62422 -0.00004 0.00041 -0.00057 -0.00015 2.62407 R35 2.04830 -0.00005 0.00005 -0.00016 -0.00012 2.04818 R36 2.62291 -0.00010 0.00034 -0.00056 -0.00023 2.62268 R37 2.04975 -0.00006 0.00011 -0.00027 -0.00016 2.04959 R38 2.04223 0.00005 0.00017 -0.00014 0.00003 2.04226 R39 2.04334 -0.00007 0.00009 -0.00027 -0.00018 2.04316 R40 2.65301 -0.00027 -0.00024 -0.00021 -0.00044 2.65257 R41 2.65323 -0.00045 0.00051 -0.00142 -0.00091 2.65232 R42 2.04320 0.00000 0.00017 -0.00025 -0.00008 2.04312 R43 2.61868 0.00007 -0.00022 0.00039 0.00017 2.61885 R44 2.05059 0.00010 0.00015 0.00005 0.00020 2.05079 R45 2.61942 0.00020 -0.00030 0.00070 0.00039 2.61982 R46 2.04957 0.00011 -0.00008 0.00035 0.00027 2.04984 R47 2.65255 -0.00032 0.00020 -0.00084 -0.00063 2.65192 R48 2.05073 0.00000 0.00010 -0.00012 -0.00001 2.05071 R49 2.65073 -0.00022 -0.00000 -0.00039 -0.00039 2.65033 R50 2.05098 -0.00002 0.00017 -0.00026 -0.00008 2.05090 R51 2.69888 0.00031 0.00000 0.00061 0.00061 2.69949 A1 1.56237 -0.00013 -0.00006 -0.00032 -0.00038 1.56198 A2 1.85950 0.00014 0.00178 -0.00191 -0.00012 1.85938 A3 2.09070 0.00038 0.00028 0.00035 0.00063 2.09133 A4 1.91321 -0.00032 -0.00040 -0.00013 -0.00052 1.91269 A5 2.26672 -0.00005 0.00036 -0.00028 0.00008 2.26680 A6 1.95467 0.00015 0.00082 -0.00069 0.00013 1.95480 A7 1.79086 0.00011 0.00165 -0.00207 -0.00042 1.79044 A8 1.79039 0.00008 0.00247 -0.00343 -0.00097 1.78943 A9 1.88050 -0.00024 0.00145 -0.00277 -0.00131 1.87918 A10 1.90021 0.00008 0.00113 -0.00070 0.00043 1.90064 A11 1.93505 0.00022 0.00020 0.00018 0.00038 1.93543 A12 1.92103 0.00036 0.00014 0.00112 0.00127 1.92230 A13 1.91053 -0.00018 -0.00211 0.00106 -0.00105 1.90948 A14 1.91623 -0.00023 -0.00076 0.00105 0.00029 1.91652 A15 1.94267 -0.00038 -0.00032 -0.00141 -0.00173 1.94094 A16 1.94591 0.00023 0.00091 -0.00066 0.00025 1.94616 A17 1.85698 0.00008 -0.00061 0.00114 0.00052 1.85750 A18 1.92604 0.00007 0.00046 -0.00068 -0.00022 1.92582 A19 1.90661 0.00005 -0.00039 0.00069 0.00030 1.90691 A20 1.88305 -0.00004 -0.00012 0.00112 0.00099 1.88405 A21 1.91637 0.00051 0.00050 0.00082 0.00132 1.91769 A22 1.90086 -0.00002 0.00018 0.00054 0.00072 1.90157 A23 1.88348 -0.00025 -0.00006 -0.00085 -0.00091 1.88256 A24 1.89999 -0.00017 -0.00028 -0.00023 -0.00052 1.89947 A25 1.95655 -0.00021 -0.00053 -0.00033 -0.00087 1.95569 A26 1.90588 0.00014 0.00021 0.00009 0.00030 1.90618 A27 2.14310 -0.00035 -0.00045 0.00024 -0.00021 2.14289 A28 2.10592 0.00018 0.00027 -0.00033 -0.00006 2.10586 A29 2.03410 0.00017 0.00018 0.00011 0.00029 2.03438 A30 1.92473 -0.00018 -0.00090 -0.00003 -0.00094 1.92379 A31 1.92873 -0.00008 0.00005 -0.00034 -0.00030 1.92844 A32 1.92219 0.00005 0.00008 0.00032 0.00039 1.92259 A33 1.89803 0.00010 0.00032 -0.00009 0.00023 1.89826 A34 1.89623 0.00006 0.00034 -0.00013 0.00021 1.89644 A35 1.89321 0.00004 0.00014 0.00028 0.00043 1.89363 A36 1.98372 0.00006 -0.00052 0.00083 0.00031 1.98403 A37 2.12003 0.00020 0.00061 -0.00020 0.00042 2.12045 A38 2.17942 -0.00026 -0.00010 -0.00065 -0.00076 2.17866 A39 2.08228 -0.00023 -0.00062 0.00039 -0.00023 2.08205 A40 2.04515 0.00029 0.00050 -0.00004 0.00046 2.04561 A41 2.15572 -0.00006 0.00012 -0.00034 -0.00022 2.15550 A42 2.13244 -0.00008 -0.00023 0.00005 -0.00017 2.13227 A43 2.05885 -0.00007 -0.00105 0.00064 -0.00041 2.05843 A44 2.09188 0.00016 0.00128 -0.00069 0.00059 2.09247 A45 2.00247 -0.00006 -0.00023 0.00007 -0.00015 2.00232 A46 2.07571 -0.00020 0.00013 -0.00091 -0.00078 2.07493 A47 2.20490 0.00026 0.00011 0.00082 0.00093 2.20583 A48 2.04831 0.00002 0.00010 0.00003 0.00014 2.04844 A49 2.11111 0.00001 0.00021 -0.00018 0.00003 2.11114 A50 2.12377 -0.00003 -0.00031 0.00015 -0.00017 2.12360 A51 2.06601 0.00004 0.00024 -0.00005 0.00019 2.06620 A52 2.12209 0.00001 0.00036 -0.00030 0.00006 2.12215 A53 2.09508 -0.00006 -0.00059 0.00034 -0.00025 2.09483 A54 1.92637 0.00019 -0.00119 0.00218 0.00099 1.92736 A55 2.14085 -0.00001 0.00003 0.00001 0.00004 2.14088 A56 2.21591 -0.00017 0.00118 -0.00220 -0.00101 2.21490 A57 1.92153 -0.00002 0.00000 0.00010 0.00011 1.92163 A58 2.10883 0.00004 0.00063 -0.00064 -0.00001 2.10882 A59 2.25277 -0.00002 -0.00065 0.00054 -0.00011 2.25266 A60 2.06878 -0.00000 0.00020 -0.00022 -0.00002 2.06876 A61 2.08461 0.00008 0.00022 0.00003 0.00025 2.08486 A62 2.12979 -0.00008 -0.00042 0.00020 -0.00022 2.12956 A63 2.12340 0.00025 -0.00039 0.00140 0.00101 2.12441 A64 2.08363 -0.00018 0.00005 -0.00075 -0.00070 2.08293 A65 2.07615 -0.00007 0.00034 -0.00064 -0.00030 2.07585 A66 2.00368 -0.00006 -0.00248 0.00344 0.00096 2.00464 A67 2.12221 0.00007 0.00118 -0.00142 -0.00024 2.12197 A68 2.15728 -0.00001 0.00130 -0.00203 -0.00073 2.15655 A69 2.10784 0.00006 -0.00018 0.00039 0.00021 2.10805 A70 2.09997 -0.00008 -0.00022 -0.00010 -0.00031 2.09965 A71 2.07531 0.00002 0.00040 -0.00030 0.00010 2.07541 A72 2.10890 -0.00005 -0.00038 0.00021 -0.00018 2.10872 A73 2.07472 -0.00012 -0.00036 -0.00030 -0.00066 2.07406 A74 2.09956 0.00018 0.00074 0.00010 0.00084 2.10040 A75 2.08867 0.00015 0.00007 0.00041 0.00048 2.08915 A76 2.10069 0.00006 0.00024 0.00022 0.00046 2.10114 A77 2.09381 -0.00021 -0.00031 -0.00063 -0.00094 2.09287 A78 2.08764 0.00023 0.00019 0.00063 0.00082 2.08846 A79 2.10227 -0.00002 0.00014 -0.00007 0.00007 2.10234 A80 2.09328 -0.00021 -0.00033 -0.00056 -0.00089 2.09239 A81 2.09715 -0.00031 -0.00004 -0.00100 -0.00104 2.09611 A82 2.09270 0.00015 -0.00014 0.00061 0.00047 2.09317 A83 2.09333 0.00016 0.00018 0.00039 0.00057 2.09390 A84 3.14323 -0.00013 -0.00139 -0.00243 -0.00381 3.13941 A85 3.14110 0.00000 0.00004 -0.00000 0.00004 3.14114 D1 0.00582 -0.00002 -0.00080 -0.00040 -0.00121 0.00461 D2 -3.12919 0.00005 0.00038 0.00230 0.00269 -3.12650 D3 -0.00555 0.00005 0.00171 -0.00053 0.00118 -0.00438 D4 3.12547 -0.00001 0.00072 -0.00087 -0.00015 3.12531 D5 -2.84984 -0.00016 -0.00069 0.00095 0.00026 -2.84957 D6 -0.76680 0.00018 0.00095 0.00032 0.00127 -0.76553 D7 1.34304 0.00008 0.00087 0.00128 0.00214 1.34518 D8 3.00396 -0.00008 -0.00099 -0.00022 -0.00121 3.00275 D9 0.01560 -0.00013 -0.00254 0.00019 -0.00235 0.01325 D10 -1.01629 -0.00006 -0.00515 0.00640 0.00125 -1.01504 D11 1.06263 0.00003 -0.00508 0.00692 0.00184 1.06446 D12 3.12961 0.00004 -0.00476 0.00684 0.00208 3.13169 D13 1.93684 -0.00001 -0.00331 0.00592 0.00261 1.93946 D14 -2.26743 0.00008 -0.00324 0.00645 0.00320 -2.26422 D15 -0.20044 0.00009 -0.00292 0.00637 0.00344 -0.19700 D16 -0.02310 0.00013 0.00268 -0.00029 0.00240 -0.02070 D17 3.12966 0.00005 0.00049 -0.00019 0.00029 3.12996 D18 -2.99121 0.00003 0.00094 0.00010 0.00105 -2.99017 D19 0.16155 -0.00006 -0.00125 0.00020 -0.00106 0.16049 D20 -0.00430 -0.00001 -0.00037 0.00123 0.00086 -0.00343 D21 3.13045 -0.00008 -0.00159 -0.00158 -0.00317 3.12728 D22 -0.00015 0.00004 0.00177 -0.00169 0.00008 -0.00007 D23 -3.12716 0.00001 0.00068 -0.00094 -0.00025 -3.12742 D24 -0.00351 0.00008 0.00169 -0.00009 0.00160 -0.00190 D25 3.13200 0.00002 0.00063 -0.00040 0.00023 3.13224 D26 0.01933 -0.00007 -0.00149 0.00018 -0.00131 0.01802 D27 -3.13403 0.00002 0.00082 0.00010 0.00092 -3.13311 D28 -0.00973 -0.00001 -0.00018 -0.00005 -0.00023 -0.00996 D29 3.13808 0.00005 0.00090 0.00027 0.00117 3.13925 D30 -0.92551 -0.00005 -0.01359 -0.00063 -0.01422 -0.93973 D31 1.23343 -0.00008 -0.01255 -0.00304 -0.01559 1.21784 D32 -3.00093 0.00004 -0.01258 -0.00137 -0.01395 -3.01488 D33 -2.99524 -0.00022 -0.01590 0.00122 -0.01468 -3.00992 D34 -0.83630 -0.00024 -0.01486 -0.00119 -0.01605 -0.85235 D35 1.21252 -0.00012 -0.01488 0.00047 -0.01441 1.19811 D36 1.18027 -0.00004 -0.01370 -0.00146 -0.01516 1.16511 D37 -2.94398 -0.00006 -0.01267 -0.00386 -0.01653 -2.96051 D38 -0.89516 0.00006 -0.01269 -0.00220 -0.01489 -0.91004 D39 1.23310 0.00021 0.00280 0.00769 0.01049 1.24359 D40 -0.84635 0.00004 0.00245 0.00670 0.00915 -0.83721 D41 -2.95676 0.00011 0.00271 0.00696 0.00967 -2.94709 D42 -2.99250 0.00018 0.00532 0.00457 0.00989 -2.98261 D43 1.21124 0.00001 0.00497 0.00357 0.00855 1.21978 D44 -0.89917 0.00008 0.00523 0.00384 0.00907 -0.89010 D45 -0.88825 0.00004 0.00231 0.00726 0.00957 -0.87868 D46 -2.96770 -0.00014 0.00196 0.00626 0.00822 -2.95948 D47 1.20508 -0.00006 0.00222 0.00653 0.00875 1.21383 D48 -3.05652 -0.00011 0.00130 -0.00530 -0.00400 -3.06052 D49 0.07229 -0.00009 0.00185 -0.00391 -0.00206 0.07023 D50 1.15441 0.00016 0.00071 -0.00267 -0.00196 1.15246 D51 -1.99996 0.00018 0.00126 -0.00127 -0.00001 -1.99997 D52 -0.95618 -0.00002 0.00234 -0.00537 -0.00303 -0.95921 D53 2.17264 -0.00000 0.00289 -0.00398 -0.00109 2.17155 D54 1.11601 0.00005 0.00375 -0.00358 0.00018 1.11619 D55 -0.98308 0.00010 0.00391 -0.00322 0.00069 -0.98239 D56 -3.07452 0.00006 0.00366 -0.00356 0.00010 -3.07443 D57 -1.05418 -0.00003 0.00247 -0.00122 0.00125 -1.05293 D58 3.12992 0.00002 0.00263 -0.00086 0.00177 3.13168 D59 1.03847 -0.00002 0.00237 -0.00120 0.00117 1.03964 D60 -3.12169 -0.00004 0.00258 -0.00259 -0.00002 -3.12171 D61 1.06241 -0.00000 0.00273 -0.00223 0.00050 1.06290 D62 -1.02904 -0.00004 0.00248 -0.00257 -0.00010 -1.02914 D63 1.88600 0.00013 0.00296 -0.00395 -0.00098 1.88501 D64 -1.24824 0.00021 0.00428 -0.00093 0.00335 -1.24489 D65 -2.22886 -0.00015 0.00354 -0.00674 -0.00320 -2.23206 D66 0.92008 -0.00006 0.00486 -0.00372 0.00114 0.92122 D67 -0.14700 -0.00007 0.00327 -0.00563 -0.00235 -0.14935 D68 3.00195 0.00001 0.00459 -0.00261 0.00198 3.00393 D69 -0.00639 -0.00002 0.00053 -0.00118 -0.00066 -0.00705 D70 3.12585 0.00000 0.00091 -0.00032 0.00059 3.12644 D71 -3.13569 -0.00004 -0.00001 -0.00252 -0.00252 -3.13822 D72 -0.00346 -0.00002 0.00038 -0.00166 -0.00128 -0.00473 D73 -3.12799 0.00000 -0.00123 0.00083 -0.00040 -3.12839 D74 0.01988 0.00001 -0.00169 0.00127 -0.00043 0.01945 D75 0.00159 0.00002 -0.00072 0.00214 0.00142 0.00301 D76 -3.13372 0.00002 -0.00118 0.00257 0.00139 -3.13233 D77 3.13506 0.00003 0.00054 0.00092 0.00146 3.13652 D78 -0.00380 0.00002 0.00049 0.00068 0.00117 -0.00263 D79 0.00263 0.00000 0.00017 0.00008 0.00025 0.00288 D80 -3.13622 -0.00000 0.00012 -0.00017 -0.00004 -3.13627 D81 0.00093 -0.00000 0.00050 -0.00104 -0.00054 0.00039 D82 -3.14031 -0.00001 -0.00010 -0.00048 -0.00058 -3.14089 D83 3.13613 -0.00001 0.00097 -0.00148 -0.00052 3.13561 D84 -0.00511 -0.00002 0.00037 -0.00092 -0.00056 -0.00567 D85 0.00450 -0.00006 -0.00233 0.00135 -0.00098 0.00352 D86 -3.12539 -0.00000 -0.00124 0.00173 0.00049 -3.12490 D87 3.13026 -0.00003 -0.00115 0.00052 -0.00064 3.12962 D88 0.00037 0.00003 -0.00007 0.00090 0.00083 0.00120 D89 -2.95737 -0.00000 0.00159 -0.00237 -0.00078 -2.95815 D90 0.18594 -0.00000 0.00249 -0.00351 -0.00102 0.18492 D91 0.20066 -0.00003 0.00038 -0.00151 -0.00114 0.19952 D92 -2.93922 -0.00003 0.00127 -0.00265 -0.00138 -2.94060 D93 -3.14099 0.00000 0.00031 -0.00045 -0.00013 -3.14112 D94 0.00014 0.00001 -0.00042 0.00114 0.00072 0.00086 D95 -0.00216 0.00001 0.00036 -0.00020 0.00016 -0.00200 D96 3.13897 0.00002 -0.00037 0.00138 0.00101 3.13999 D97 3.13928 -0.00000 -0.00064 0.00092 0.00028 3.13956 D98 -0.00185 -0.00001 0.00010 -0.00067 -0.00058 -0.00242 D99 -0.00266 0.00001 -0.00005 0.00037 0.00032 -0.00233 D100 3.13940 -0.00000 0.00069 -0.00122 -0.00054 3.13886 D101 -3.13153 0.00000 0.00094 -0.00102 -0.00007 -3.13160 D102 0.02272 0.00001 0.00089 -0.00051 0.00038 0.02310 D103 0.00836 0.00000 0.00005 0.00011 0.00017 0.00853 D104 -3.12058 0.00001 -0.00000 0.00062 0.00062 -3.11996 D105 3.13349 -0.00001 -0.00093 0.00089 -0.00003 3.13346 D106 -0.00421 -0.00001 -0.00082 0.00055 -0.00027 -0.00448 D107 -0.00643 -0.00001 -0.00006 -0.00021 -0.00027 -0.00670 D108 3.13905 -0.00001 0.00005 -0.00056 -0.00050 3.13855 D109 -0.00471 0.00000 0.00007 -0.00003 0.00004 -0.00467 D110 -3.13969 0.00000 -0.00017 0.00033 0.00016 -3.13953 D111 3.12441 -0.00001 0.00012 -0.00053 -0.00041 3.12400 D112 -0.01057 -0.00001 -0.00012 -0.00016 -0.00029 -0.01086 D113 0.00089 0.00000 -0.00006 0.00023 0.00016 0.00106 D114 -3.13824 -0.00000 0.00025 -0.00033 -0.00009 -3.13833 D115 3.13854 0.00001 -0.00017 0.00057 0.00040 3.13894 D116 -0.00060 0.00000 0.00013 0.00001 0.00015 -0.00045 D117 -0.00097 -0.00000 -0.00019 0.00004 -0.00015 -0.00111 D118 -3.13985 -0.00000 -0.00058 0.00073 0.00015 -3.13970 D119 3.13404 -0.00000 0.00006 -0.00032 -0.00026 3.13378 D120 -0.00484 -0.00000 -0.00034 0.00037 0.00003 -0.00481 D121 0.00286 0.00000 0.00018 -0.00014 0.00005 0.00291 D122 -3.14144 -0.00000 0.00058 -0.00083 -0.00025 3.14150 D123 -3.14117 0.00001 -0.00012 0.00042 0.00030 -3.14088 D124 -0.00229 0.00000 0.00027 -0.00027 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000512 0.000002 NO RMS Force 0.000143 0.000001 NO Maximum Displacement 0.090609 0.000006 NO RMS Displacement 0.020961 0.000004 NO Predicted change in Energy=-1.726506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765417 -1.634170 2.630804 2 9 0 -3.565122 -1.015593 1.750021 3 9 0 -6.949256 -0.901781 -1.489109 4 8 0 -0.764872 0.271467 -1.202339 5 7 0 -2.139992 1.987460 0.763043 6 7 0 1.555973 -1.067673 0.260011 7 7 0 -1.860051 2.697977 -0.351080 8 7 0 -3.737828 3.477141 0.627439 9 7 0 8.612070 0.930666 -1.747775 10 6 0 -1.495225 -0.215488 -0.099749 11 6 0 -0.873608 -1.581619 0.312530 12 6 0 -1.378117 0.798003 1.067145 13 6 0 -2.968831 -0.416826 -0.466530 14 6 0 -0.807133 -2.540795 -0.877046 15 6 0 0.490147 -1.405834 0.918654 16 6 0 -3.933718 -0.800780 0.465569 17 6 0 -3.412216 -0.206533 -1.773394 18 6 0 2.657032 -0.965214 1.078723 19 6 0 -5.273464 -0.970327 0.154048 20 6 0 -4.746198 -0.365192 -2.138009 21 6 0 -3.265771 2.453690 1.322510 22 6 0 2.415043 -1.235418 2.403349 23 6 0 -5.656424 -0.744778 -1.161501 24 6 0 3.943278 -0.572384 0.491168 25 6 0 -2.846944 3.579200 -0.386680 26 6 0 5.142435 -0.657781 1.215767 27 6 0 3.979818 -0.096692 -0.828805 28 6 0 6.344714 -0.270433 0.645659 29 6 0 5.176538 0.291815 -1.410943 30 6 0 6.366528 0.207887 -0.673463 31 6 0 7.603404 0.606319 -1.266775 32 1 0 -1.531866 -2.002449 1.079314 33 1 0 -0.327958 1.071690 1.192451 34 1 0 -1.756065 0.389471 2.002884 35 1 0 -0.138380 -2.145677 -1.643251 36 1 0 -1.799867 -2.678299 -1.313720 37 1 0 -0.432135 -3.515554 -0.554434 38 1 0 -0.976294 1.221917 -1.277887 39 1 0 -2.679416 0.084005 -2.517951 40 1 0 -5.989299 -1.265200 0.912576 41 1 0 -5.080326 -0.199915 -3.156535 42 1 0 -3.689489 2.029173 2.221510 43 1 0 3.099608 -1.211114 3.239863 44 1 0 -2.915503 4.321161 -1.170085 45 1 0 5.142614 -1.041276 2.230981 46 1 0 3.052558 -0.034088 -1.388182 47 1 0 7.268280 -0.340959 1.211071 48 1 0 5.197505 0.661618 -2.431067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462284 0.000000 3 F 8.776460 4.685859 0.000000 4 O 4.546011 4.267828 6.301218 0.000000 5 N 5.004611 3.467485 6.045570 2.949290 0.000000 6 N 2.562529 5.333709 8.684806 3.052554 4.821518 7 N 5.878112 4.594834 6.336669 2.794998 1.350729 8 N 7.100576 4.634078 5.828207 4.739505 2.188748 9 N 9.344533 12.818209 15.670980 9.415895 11.091792 10 C 3.818256 2.888994 5.669900 1.409343 2.452165 11 C 2.839640 3.103387 6.373506 2.395951 3.813793 12 C 3.599337 2.922061 6.360919 2.409122 1.444902 13 C 5.002001 2.372168 4.138191 2.423345 2.824786 14 C 3.949670 4.102953 6.386444 2.831328 4.997149 15 C 1.749104 4.157964 7.835567 2.981111 4.296078 16 C 5.240673 1.353449 3.595057 3.738077 3.328698 17 C 6.236002 3.618343 3.615914 2.750094 3.586874 18 C 2.536664 6.258464 9.943769 4.294421 5.641753 19 C 6.560723 2.338292 2.347966 4.869213 4.351784 20 C 7.397957 4.115183 2.358487 4.139054 4.554490 21 C 5.888353 3.508320 5.721228 4.170307 1.340803 22 C 1.712310 6.019762 10.146558 5.038209 5.816003 23 C 7.510834 3.594975 1.342904 4.996169 4.851215 24 C 3.975454 7.626088 11.075978 5.074123 6.605519 25 C 7.023787 5.117948 6.174423 3.992671 2.086930 26 C 4.702547 8.731266 12.392936 6.450350 7.761185 27 C 4.966398 8.026260 10.978562 4.773589 6.658059 28 C 6.076935 9.998986 13.479075 7.365797 8.780780 29 C 6.285151 9.387099 12.184649 5.945106 7.818762 30 C 6.758979 10.296011 13.386812 7.151267 8.808593 31 C 8.183458 11.681936 14.632283 8.375221 10.047959 32 H 2.796472 2.357512 6.095604 3.311331 4.048360 33 H 3.253614 3.891897 7.411271 2.562473 2.075210 34 H 3.293520 2.304525 6.389881 3.357059 2.058683 35 H 4.398413 4.953175 6.925248 2.535642 5.184546 36 H 4.819767 3.907329 5.450044 3.128057 5.118392 37 H 3.888377 4.623410 7.083664 3.856426 5.910641 38 H 5.144769 4.569104 6.342789 0.976607 2.470960 39 H 6.428738 4.495462 4.501314 2.330548 3.831323 40 H 6.979587 2.576869 2.611835 5.841990 5.041758 41 H 8.350034 5.199563 2.601119 4.760696 5.365935 42 H 5.782195 3.083565 5.743280 4.833804 2.128334 43 H 2.449159 6.832019 11.110289 6.071689 6.619586 44 H 7.966297 6.118003 6.606971 4.585442 3.128028 45 H 4.435226 8.721046 12.651950 6.957684 8.022745 46 H 4.893212 7.389544 10.039888 3.834145 5.973022 47 H 6.780506 10.867760 14.482535 8.410181 9.702466 48 H 7.108909 9.852825 12.283131 6.100158 8.111662 6 7 8 9 10 6 N 0.000000 7 N 5.120817 0.000000 8 N 6.986749 2.256245 0.000000 9 N 7.603490 10.711650 12.831451 0.000000 10 C 3.188331 2.946955 4.381048 10.304711 0.000000 11 C 2.483900 4.441666 5.821854 10.026690 1.556501 12 C 3.569467 2.419406 3.597133 10.380038 1.550007 13 C 4.628749 3.308281 4.117172 11.729220 1.531855 14 C 3.007865 5.369359 6.860613 10.076238 2.546510 15 C 1.297747 4.896623 6.465603 8.861981 2.528986 16 C 5.500018 4.148291 4.285463 12.856655 2.570681 17 C 5.436837 3.587252 4.409022 12.077969 2.544803 18 C 1.375907 5.988935 7.799514 6.859003 4.380882 19 C 6.830952 5.036169 4.728874 14.143505 3.861254 20 C 6.779479 4.572305 4.840252 13.426647 3.840018 21 C 6.064496 2.199233 1.324165 12.362417 3.504592 22 C 2.315175 6.429222 7.951094 7.767038 4.753520 23 C 7.358235 5.188622 4.970505 14.378482 4.327013 24 C 2.449076 6.714407 8.684274 5.391627 5.482141 25 C 6.434075 1.323548 1.353708 11.839608 4.038457 26 C 3.734192 7.921548 9.813398 4.831574 6.781204 27 C 2.829019 6.491723 8.628731 4.832983 5.524648 28 C 4.869944 8.781976 10.756500 3.508855 7.875487 29 C 4.212931 7.511758 9.683348 3.510621 6.818285 30 C 5.063582 8.601225 10.699457 2.592106 7.894020 31 C 6.457922 9.735015 11.851296 1.163601 9.209906 32 H 3.328635 4.924199 5.924219 10.931378 2.141205 33 H 2.999252 2.715622 4.211015 9.412168 2.165438 34 H 4.016276 3.298660 3.918283 11.038956 2.203424 35 H 2.766827 5.300457 7.051818 9.276054 2.819407 36 H 4.041337 5.462110 6.738934 11.028212 2.762602 37 H 3.256994 6.378735 7.824463 10.148427 3.496760 38 H 3.744293 1.954163 4.042571 9.604287 1.929620 39 H 5.194416 3.492784 4.746271 11.349346 2.709189 40 H 7.576014 5.861254 5.257398 15.003308 4.724764 41 H 7.514403 5.161253 5.444401 13.811029 4.711383 42 H 6.399438 3.226819 2.154068 12.972674 3.904041 43 H 3.359003 7.264577 8.692240 7.736341 5.766868 44 H 7.146943 2.102255 2.149344 12.029717 4.872781 45 H 4.092604 8.347836 10.092061 5.635262 7.083441 46 H 2.454507 5.716072 7.905745 5.654045 4.730254 47 H 5.836359 9.746890 11.664173 3.489637 8.861886 48 H 4.846969 7.634278 9.855040 3.492639 7.141219 11 12 13 14 15 11 C 0.000000 12 C 2.546876 0.000000 13 C 2.520643 2.521576 0.000000 14 C 1.529551 3.905569 3.058220 0.000000 15 C 1.502703 2.892984 3.855049 2.489098 0.000000 16 C 3.161868 3.073939 1.395434 3.821754 4.487980 17 C 3.561808 3.635288 1.395961 3.610911 4.890183 18 C 3.665027 4.403577 5.859938 4.278776 2.217015 19 C 4.444944 4.374296 2.450063 4.845373 5.830394 20 C 4.741496 4.792703 2.440397 4.673276 6.151864 21 C 4.798565 2.523837 3.395394 5.985635 5.400551 22 C 3.912366 4.506473 6.155681 4.779897 2.436921 23 C 5.074288 5.064677 2.795298 5.179017 6.522605 24 C 4.924719 5.525120 6.979874 5.321001 3.577918 25 C 5.569291 3.464985 3.998682 6.469593 6.139270 26 C 6.153217 6.682738 8.287389 6.582018 4.721402 27 C 5.202249 5.753483 6.965448 5.375022 4.116463 28 C 7.344001 7.807773 9.380859 7.656506 5.969892 29 C 6.563870 7.025713 8.230500 6.641765 5.501936 30 C 7.522904 7.959741 9.358527 7.684927 6.298475 31 C 8.896124 9.281791 10.651732 8.988512 7.708650 32 H 1.094696 2.804695 2.639830 2.154623 2.114308 33 H 2.848165 1.092446 3.455736 4.190760 2.623429 34 H 2.742485 1.088737 2.866866 4.216744 3.073132 35 H 2.164209 4.189087 3.519240 1.091063 2.739667 36 H 2.169182 4.234509 2.682996 1.093212 3.441922 37 H 2.164862 4.704378 4.005580 1.093095 2.733406 38 H 3.224870 2.416680 2.704438 3.787781 3.725630 39 H 3.747916 3.880218 2.131413 3.617678 4.906731 40 H 5.160472 5.054078 3.427083 5.628920 6.480975 41 H 5.624944 5.704530 3.426599 5.379216 7.006538 42 H 4.960969 2.861954 3.705107 6.228453 5.564716 43 H 4.949040 5.367241 7.155012 5.829203 3.497887 44 H 6.419525 4.447628 4.790235 7.184534 6.982818 45 H 6.337771 6.874401 8.571000 6.878071 4.847736 46 H 4.549951 5.133409 6.103529 4.630556 3.710678 47 H 8.284742 8.722277 10.373936 8.626227 6.867500 48 H 7.029783 7.449490 8.468264 6.980409 6.136303 16 17 18 19 20 16 C 0.000000 17 C 2.374457 0.000000 18 C 6.621253 6.748773 0.000000 19 C 1.385896 2.786154 7.984223 0.000000 20 C 2.761969 1.391986 8.094146 2.428522 0.000000 21 C 3.431047 4.084465 6.843094 4.137636 4.702441 22 C 6.652118 7.242978 1.373390 8.015159 8.524353 23 C 2.370276 2.387591 8.612825 1.388596 1.387863 24 C 7.880348 7.704894 1.467639 9.231486 9.080886 25 C 4.592563 4.071152 7.286485 5.184456 4.715140 26 C 9.108227 9.073079 2.508092 10.474534 10.445979 27 C 8.049547 7.452952 2.478459 9.346254 8.827767 28 C 10.293681 10.052541 3.777468 11.649617 11.435301 29 C 9.365460 8.610832 3.758520 10.641651 9.971007 30 C 10.412006 9.849133 4.266929 11.728698 11.223457 31 C 11.751006 11.057183 5.695408 13.050605 12.418356 32 H 2.754920 3.859919 4.315405 3.990106 4.833602 33 H 4.127470 4.465729 3.615532 5.450334 5.716418 34 H 2.919283 4.166333 4.707937 4.199921 5.163081 35 H 4.545378 3.807259 4.076391 5.566041 4.964564 36 H 3.353247 2.986737 5.340636 4.139732 3.835463 37 H 4.546591 4.616966 4.326013 5.515305 5.571681 38 H 3.984633 2.867004 4.851619 5.032101 4.179820 39 H 3.355222 1.084332 6.520322 3.870437 2.148889 40 H 2.154278 3.869957 8.653129 1.083852 3.414876 41 H 3.846476 2.166959 8.853801 3.404525 1.084598 42 H 3.339403 4.586340 7.109897 3.972452 5.084783 43 H 7.571840 8.279238 2.219654 8.926845 9.549542 44 H 5.472331 4.594640 8.003502 5.942487 5.123498 45 H 9.249558 9.482454 2.740730 10.621363 10.832070 46 H 7.268581 6.478536 2.666282 8.519252 7.841713 47 H 11.236191 11.090451 4.655193 12.601934 12.472554 48 H 9.690632 8.678337 4.628090 10.908128 10.000873 21 22 23 24 25 21 C 0.000000 22 C 6.859255 0.000000 23 C 4.702737 8.837277 0.000000 24 C 7.862483 2.536050 9.742449 0.000000 25 C 2.088903 7.658545 5.214433 8.007083 0.000000 26 C 8.966079 3.030294 11.057772 1.403678 9.184227 27 C 7.976915 3.767232 9.663740 1.403548 7.766102 28 C 10.012012 4.411687 12.145705 2.425270 10.018581 29 C 9.133348 4.950466 10.885303 2.426066 8.731110 30 C 10.090031 5.211922 12.070506 2.799523 9.815094 31 C 11.325023 6.616713 13.328901 4.228029 10.900568 32 H 4.787770 4.233142 4.859524 5.689306 5.918899 33 H 3.249244 3.783262 6.101901 4.630143 3.889287 34 H 2.646341 4.494305 5.149044 5.974358 4.132118 35 H 6.303213 4.870679 5.713441 4.867333 6.456741 36 H 5.952806 5.802066 4.316794 6.377791 6.411869 37 H 6.869082 4.696160 5.944656 5.375851 7.496331 38 H 3.677096 5.575945 5.077898 5.527319 3.138530 39 H 4.550644 7.205108 3.374822 7.303815 4.097166 40 H 4.627721 8.535588 2.164125 9.965624 5.918671 41 H 5.513263 9.389629 2.146841 9.740118 5.190549 42 H 1.080718 6.925022 4.796707 8.247503 3.148828 43 H 7.591119 1.081192 9.811094 2.945348 8.453426 44 H 3.134193 8.488799 5.759901 8.587748 1.081171 45 H 9.151013 2.739898 11.323253 2.164536 9.593434 46 H 7.311509 4.028067 8.740872 2.148279 6.990206 47 H 10.899024 5.076957 13.146868 3.409906 10.965319 48 H 9.430159 5.891725 11.018055 3.411057 8.798009 26 27 28 29 30 26 C 0.000000 27 C 2.418010 0.000000 28 C 1.385834 2.792304 0.000000 29 C 2.793295 1.386348 2.431124 0.000000 30 C 2.411840 2.411075 1.403334 1.402496 0.000000 31 C 3.717167 3.717044 2.451611 2.451403 1.428507 32 H 6.809775 6.136081 8.076412 7.514500 8.387039 33 H 5.737317 4.899747 6.828237 6.138839 7.003137 34 H 7.021794 6.415230 8.240155 7.728178 8.554082 35 H 6.186665 4.671319 7.126440 5.851811 6.985240 36 H 7.660049 6.348590 8.716145 7.582959 8.685045 37 H 6.509708 5.588311 7.608988 6.832780 7.752418 38 H 6.869528 5.148150 7.715199 6.224158 7.437111 39 H 8.698979 6.872500 9.569167 7.936288 9.232907 40 H 11.152416 10.187302 12.376941 11.510819 12.544001 41 H 11.127960 9.354955 12.041311 10.415957 11.720171 42 H 9.286232 8.523027 10.414255 9.737534 10.621743 43 H 2.928529 4.309381 4.259752 5.310596 5.291545 44 H 9.767932 8.196301 10.494344 9.042940 10.164730 45 H 1.085232 3.406849 2.133657 3.878388 3.390305 46 H 3.396635 1.084727 3.876939 2.148959 3.398790 47 H 2.149329 3.877466 1.085191 3.413319 2.160060 48 H 3.878562 2.150591 3.413363 1.085287 2.159088 31 32 33 34 35 31 C 0.000000 32 H 9.785855 0.000000 33 H 8.316903 3.303410 0.000000 34 H 9.916519 2.573816 1.778121 0.000000 35 H 8.224989 3.061810 4.292854 4.726328 0.000000 36 H 9.960543 2.501042 4.744451 4.518074 1.775617 37 H 9.059092 2.483552 4.909711 4.851998 1.774367 38 H 8.601762 4.032566 2.558413 3.473394 3.489452 39 H 10.371819 4.313987 4.502439 4.624266 3.491911 40 H 13.892939 4.521067 6.131082 4.674076 6.445211 41 H 12.849055 5.812324 6.566251 6.165848 5.522576 42 H 11.904708 4.713165 3.643573 2.544513 6.706424 43 H 6.625483 5.171531 4.599054 5.260186 5.933193 44 H 11.156021 6.852903 4.778705 5.183648 7.053814 45 H 4.583051 6.840969 5.955697 7.049173 6.642159 46 H 4.597289 5.565961 4.394348 5.899287 3.834834 47 H 2.673830 8.956588 7.726497 9.088416 8.140195 48 H 2.673385 8.043908 6.620331 8.251432 6.080562 36 37 38 39 40 36 H 0.000000 37 H 1.774318 0.000000 38 H 3.986381 4.823186 0.000000 39 H 3.139124 4.675735 2.394415 0.000000 40 H 4.950210 6.172381 6.009501 4.954210 0.000000 41 H 4.505526 6.274557 4.732230 2.500554 4.303338 42 H 6.182945 7.004300 4.500985 5.221725 4.225557 43 H 6.847817 5.672771 6.553067 8.259956 9.382293 44 H 7.089267 8.243800 3.657522 4.452636 6.707692 45 H 7.965098 6.705103 7.407782 9.219694 11.211950 46 H 5.526611 4.995881 4.221535 5.843445 9.410861 47 H 9.698918 8.514191 8.752742 10.632161 13.293108 48 H 7.833692 7.256953 6.305518 7.898548 11.833730 41 42 43 44 45 41 H 0.000000 42 H 5.985534 0.000000 43 H 10.433012 7.591333 0.000000 44 H 5.391899 4.165954 9.286294 0.000000 45 H 11.586272 9.350603 2.284854 10.259445 0.000000 46 H 8.324564 7.920992 4.775605 7.391448 4.298965 47 H 13.099005 11.256607 4.717095 11.450533 2.459495 48 H 10.339359 10.123998 6.329909 8.989061 4.963623 46 47 48 46 H 0.000000 47 H 4.962116 0.000000 48 H 2.484435 4.307951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866350 0.0628264 0.0601862 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4105720546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3562716974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000718 -0.000040 -0.002663 Rot= 1.000000 -0.000070 0.000089 -0.000021 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3356 2813. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26277873 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036362 0.000001518 -0.000048931 2 9 0.000153540 0.000138476 0.000047075 3 9 0.000092329 0.000030850 0.000042470 4 8 -0.000068442 0.000379633 0.000057350 5 7 0.000019016 -0.000110035 0.000094190 6 7 -0.000032378 -0.000177930 0.000188904 7 7 -0.000145569 -0.000036012 0.000006416 8 7 0.000418455 -0.000313699 -0.000084995 9 7 -0.000160453 -0.000018924 -0.000026191 10 6 0.000031074 -0.000050674 0.000075376 11 6 0.000025378 0.000112565 -0.000165043 12 6 -0.000195140 0.000025018 -0.000019725 13 6 -0.000053565 0.000006435 -0.000010388 14 6 -0.000009218 -0.000103791 -0.000089055 15 6 -0.000012719 0.000137932 0.000020249 16 6 0.000006349 0.000013328 0.000017038 17 6 -0.000024239 0.000056895 0.000003221 18 6 -0.000077399 0.000086938 0.000025401 19 6 0.000076405 0.000020286 0.000012199 20 6 0.000000396 -0.000031416 0.000048002 21 6 -0.000090208 -0.000141893 0.000303128 22 6 0.000116480 -0.000010966 0.000001900 23 6 -0.000131030 -0.000034419 -0.000116340 24 6 0.000098655 -0.000058607 0.000024319 25 6 0.000042148 0.000378380 -0.000377865 26 6 0.000023585 0.000059077 -0.000078873 27 6 0.000007201 0.000047216 -0.000125975 28 6 -0.000127137 -0.000041031 0.000031274 29 6 -0.000018805 -0.000061304 0.000151014 30 6 -0.000048503 0.000047748 -0.000165120 31 6 0.000247225 0.000014070 0.000093134 32 1 0.000007177 -0.000048278 0.000019778 33 1 0.000026433 -0.000041478 0.000036643 34 1 -0.000131378 -0.000111535 0.000044197 35 1 -0.000001214 0.000019808 0.000040741 36 1 0.000018339 -0.000023101 -0.000001452 37 1 0.000011434 -0.000003982 -0.000024664 38 1 -0.000078858 -0.000156161 -0.000094647 39 1 0.000020017 -0.000006204 0.000027777 40 1 -0.000003342 -0.000004217 -0.000003874 41 1 -0.000013535 0.000002452 0.000003397 42 1 -0.000027968 -0.000029206 0.000037689 43 1 0.000033670 -0.000004535 -0.000013820 44 1 0.000003734 0.000040659 -0.000040412 45 1 -0.000010832 -0.000013352 0.000043540 46 1 -0.000019923 -0.000010030 0.000023346 47 1 0.000028984 0.000007413 -0.000005804 48 1 0.000010195 0.000016082 -0.000026595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418455 RMS 0.000103059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455889 RMS 0.000093890 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= -6.44D-06 DEPred=-1.73D-05 R= 3.73D-01 Trust test= 3.73D-01 RLast= 5.54D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00247 0.00377 0.00538 0.00679 0.00747 Eigenvalues --- 0.01006 0.01186 0.01280 0.01466 0.01679 Eigenvalues --- 0.01695 0.01719 0.01770 0.01800 0.01888 Eigenvalues --- 0.01983 0.02055 0.02063 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02172 0.02180 0.02190 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02260 0.02349 0.02394 0.02484 Eigenvalues --- 0.02510 0.02564 0.02630 0.03915 0.04806 Eigenvalues --- 0.04923 0.05458 0.05507 0.05633 0.05676 Eigenvalues --- 0.05936 0.06409 0.07388 0.09130 0.12593 Eigenvalues --- 0.14666 0.15668 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.16036 0.16821 Eigenvalues --- 0.17090 0.18439 0.20012 0.21904 0.22314 Eigenvalues --- 0.22505 0.22575 0.22702 0.23412 0.23653 Eigenvalues --- 0.24047 0.24177 0.24616 0.24747 0.24884 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25328 Eigenvalues --- 0.26389 0.27557 0.28162 0.29202 0.29274 Eigenvalues --- 0.29741 0.32092 0.32904 0.34012 0.34307 Eigenvalues --- 0.34440 0.34454 0.34501 0.34808 0.35258 Eigenvalues --- 0.35285 0.35345 0.35351 0.35427 0.35445 Eigenvalues --- 0.35543 0.35697 0.35873 0.35882 0.35984 Eigenvalues --- 0.36885 0.39419 0.40860 0.41512 0.42264 Eigenvalues --- 0.42767 0.43059 0.43763 0.44971 0.45423 Eigenvalues --- 0.46382 0.46622 0.47025 0.47388 0.47528 Eigenvalues --- 0.47720 0.47900 0.48053 0.49012 0.51959 Eigenvalues --- 0.52570 0.52757 0.55006 0.56208 0.59904 Eigenvalues --- 0.61323 0.65085 1.25727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.24632916D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74183 -0.02956 -0.13539 0.17211 0.25101 Iteration 1 RMS(Cart)= 0.00766245 RMS(Int)= 0.00001103 Iteration 2 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00001 0.00186 -0.00184 0.00002 3.30535 R2 3.23580 0.00010 0.00166 -0.00158 0.00008 3.23588 R3 2.55765 0.00006 0.00179 -0.00176 0.00003 2.55768 R4 2.53772 -0.00010 -0.00217 0.00211 -0.00005 2.53767 R5 2.66327 0.00003 -0.00232 0.00234 0.00002 2.66329 R6 1.84552 -0.00013 -0.00020 0.00016 -0.00004 1.84548 R7 2.55251 0.00023 -0.00033 0.00045 0.00012 2.55263 R8 2.73047 -0.00027 -0.00126 0.00112 -0.00014 2.73033 R9 2.53375 -0.00014 0.00142 -0.00148 -0.00006 2.53370 R10 2.45239 -0.00014 -0.00179 0.00174 -0.00005 2.45233 R11 2.60009 -0.00004 -0.00081 0.00081 -0.00000 2.60008 R12 2.50114 -0.00010 0.00030 -0.00034 -0.00004 2.50111 R13 2.50231 0.00007 -0.00211 0.00215 0.00004 2.50235 R14 2.55814 0.00006 -0.00075 0.00078 0.00003 2.55817 R15 2.19889 -0.00013 -0.00047 0.00045 -0.00002 2.19887 R16 2.94136 0.00003 0.00040 -0.00032 0.00008 2.94144 R17 2.92909 -0.00025 -0.00025 0.00006 -0.00018 2.92890 R18 2.89479 -0.00016 -0.00022 0.00010 -0.00012 2.89467 R19 2.89043 0.00013 -0.00002 0.00012 0.00010 2.89053 R20 2.83970 0.00008 -0.00050 0.00056 0.00006 2.83976 R21 2.06868 0.00003 0.00081 -0.00081 0.00001 2.06868 R22 2.06442 0.00002 0.00022 -0.00021 0.00001 2.06443 R23 2.05742 0.00012 0.00015 -0.00007 0.00008 2.05749 R24 2.63699 -0.00020 -0.00069 0.00058 -0.00011 2.63688 R25 2.63798 -0.00005 -0.00024 0.00023 -0.00001 2.63798 R26 2.06181 -0.00002 -0.00020 0.00018 -0.00002 2.06179 R27 2.06587 -0.00001 0.00009 -0.00010 -0.00001 2.06586 R28 2.06565 0.00000 0.00006 -0.00006 -0.00000 2.06565 R29 2.61896 -0.00004 -0.00033 0.00031 -0.00003 2.61894 R30 2.63047 0.00002 -0.00042 0.00043 0.00001 2.63048 R31 2.04909 -0.00001 0.00017 -0.00018 -0.00001 2.04908 R32 2.59533 -0.00005 -0.00020 0.00017 -0.00003 2.59530 R33 2.77344 0.00004 0.00003 -0.00000 0.00003 2.77347 R34 2.62407 0.00007 0.00032 -0.00028 0.00004 2.62411 R35 2.04818 -0.00000 -0.00007 0.00007 0.00000 2.04819 R36 2.62268 0.00001 0.00018 -0.00016 0.00002 2.62270 R37 2.04959 0.00000 -0.00002 0.00003 0.00001 2.04960 R38 2.04226 0.00005 0.00013 -0.00010 0.00003 2.04230 R39 2.04316 0.00001 -0.00013 0.00014 0.00001 2.04317 R40 2.65257 -0.00006 -0.00093 0.00090 -0.00002 2.65254 R41 2.65232 0.00004 -0.00049 0.00053 0.00005 2.65237 R42 2.04312 0.00006 -0.00010 0.00014 0.00004 2.04316 R43 2.61885 -0.00007 -0.00004 0.00000 -0.00004 2.61881 R44 2.05079 0.00005 0.00044 -0.00041 0.00003 2.05082 R45 2.61982 -0.00003 0.00001 -0.00003 -0.00002 2.61979 R46 2.04984 0.00000 0.00027 -0.00028 -0.00000 2.04983 R47 2.65192 0.00002 -0.00056 0.00058 0.00002 2.65194 R48 2.05071 0.00002 0.00014 -0.00012 0.00002 2.05073 R49 2.65033 -0.00003 -0.00048 0.00047 -0.00001 2.65032 R50 2.05090 0.00003 0.00014 -0.00012 0.00002 2.05092 R51 2.69949 0.00004 0.00077 -0.00076 0.00001 2.69950 A1 1.56198 0.00005 -0.00104 0.00110 0.00006 1.56204 A2 1.85938 0.00003 0.00100 -0.00088 0.00012 1.85951 A3 2.09133 -0.00027 -0.00078 0.00059 -0.00018 2.09115 A4 1.91269 0.00008 -0.00058 0.00063 0.00005 1.91274 A5 2.26680 0.00019 0.00122 -0.00109 0.00013 2.26693 A6 1.95480 0.00014 0.00121 -0.00109 0.00012 1.95492 A7 1.79044 0.00019 -0.00046 0.00071 0.00025 1.79068 A8 1.78943 0.00045 -0.00005 0.00053 0.00048 1.78991 A9 1.87918 0.00004 0.00028 0.00000 0.00028 1.87947 A10 1.90064 0.00005 -0.00045 0.00059 0.00014 1.90078 A11 1.93543 0.00002 0.00001 0.00016 0.00016 1.93560 A12 1.92230 -0.00004 0.00029 -0.00040 -0.00011 1.92219 A13 1.90948 0.00011 -0.00199 0.00207 0.00008 1.90956 A14 1.91652 -0.00017 0.00184 -0.00238 -0.00054 1.91598 A15 1.94094 0.00008 -0.00119 0.00133 0.00014 1.94109 A16 1.94616 -0.00006 -0.00090 0.00089 -0.00000 1.94615 A17 1.85750 -0.00000 -0.00023 0.00021 -0.00002 1.85749 A18 1.92582 0.00001 -0.00037 0.00041 0.00005 1.92588 A19 1.90691 -0.00001 0.00206 -0.00208 -0.00002 1.90690 A20 1.88405 -0.00002 0.00076 -0.00093 -0.00017 1.88388 A21 1.91769 -0.00028 0.00058 -0.00085 -0.00027 1.91743 A22 1.90157 -0.00000 0.00021 -0.00036 -0.00016 1.90142 A23 1.88256 0.00022 0.00110 -0.00076 0.00035 1.88291 A24 1.89947 0.00008 -0.00233 0.00232 -0.00001 1.89946 A25 1.95569 -0.00000 0.00001 -0.00004 -0.00003 1.95565 A26 1.90618 -0.00001 0.00048 -0.00036 0.00012 1.90630 A27 2.14289 -0.00046 0.00138 -0.00182 -0.00043 2.14246 A28 2.10586 0.00033 -0.00131 0.00164 0.00033 2.10619 A29 2.03438 0.00012 -0.00005 0.00014 0.00010 2.03448 A30 1.92379 -0.00007 -0.00283 0.00273 -0.00011 1.92368 A31 1.92844 0.00004 0.00016 -0.00009 0.00007 1.92851 A32 1.92259 0.00003 0.00065 -0.00062 0.00004 1.92263 A33 1.89826 0.00002 0.00085 -0.00083 0.00003 1.89828 A34 1.89644 0.00000 0.00051 -0.00052 -0.00002 1.89643 A35 1.89363 -0.00002 0.00072 -0.00073 -0.00001 1.89362 A36 1.98403 -0.00010 -0.00005 -0.00006 -0.00011 1.98392 A37 2.12045 0.00010 0.00081 -0.00072 0.00010 2.12055 A38 2.17866 -0.00000 -0.00082 0.00082 0.00001 2.17867 A39 2.08205 -0.00021 0.00002 -0.00022 -0.00020 2.08185 A40 2.04561 0.00022 -0.00012 0.00033 0.00021 2.04582 A41 2.15550 -0.00001 0.00011 -0.00012 -0.00001 2.15549 A42 2.13227 -0.00008 -0.00016 0.00008 -0.00008 2.13219 A43 2.05843 0.00000 -0.00253 0.00252 -0.00001 2.05842 A44 2.09247 0.00007 0.00269 -0.00260 0.00009 2.09256 A45 2.00232 -0.00001 -0.00050 0.00049 -0.00001 2.00231 A46 2.07493 -0.00001 -0.00132 0.00133 0.00001 2.07494 A47 2.20583 0.00002 0.00181 -0.00181 0.00000 2.20584 A48 2.04844 -0.00001 0.00055 -0.00057 -0.00002 2.04843 A49 2.11114 0.00001 0.00045 -0.00044 0.00002 2.11116 A50 2.12360 0.00000 -0.00101 0.00100 -0.00000 2.12359 A51 2.06620 0.00000 0.00078 -0.00076 0.00002 2.06622 A52 2.12215 0.00001 0.00075 -0.00073 0.00001 2.12216 A53 2.09483 -0.00001 -0.00153 0.00149 -0.00003 2.09480 A54 1.92736 -0.00032 0.00050 -0.00082 -0.00032 1.92704 A55 2.14088 0.00016 -0.00030 0.00044 0.00014 2.14103 A56 2.21490 0.00016 -0.00018 0.00036 0.00018 2.21508 A57 1.92163 -0.00008 0.00038 -0.00044 -0.00006 1.92157 A58 2.10882 0.00007 0.00087 -0.00079 0.00008 2.10890 A59 2.25266 0.00001 -0.00126 0.00124 -0.00002 2.25264 A60 2.06876 -0.00000 0.00045 -0.00045 -0.00001 2.06875 A61 2.08486 0.00002 0.00079 -0.00077 0.00001 2.08487 A62 2.12956 -0.00002 -0.00123 0.00123 -0.00001 2.12956 A63 2.12441 -0.00000 0.00111 -0.00114 -0.00003 2.12438 A64 2.08293 -0.00001 -0.00135 0.00136 0.00001 2.08294 A65 2.07585 0.00001 0.00024 -0.00021 0.00002 2.07587 A66 2.00464 -0.00040 0.00058 -0.00104 -0.00046 2.00419 A67 2.12197 0.00019 -0.00001 0.00022 0.00021 2.12218 A68 2.15655 0.00021 -0.00057 0.00082 0.00024 2.15679 A69 2.10805 -0.00000 -0.00003 0.00002 -0.00001 2.10804 A70 2.09965 -0.00001 -0.00075 0.00074 -0.00001 2.09964 A71 2.07541 0.00001 0.00077 -0.00075 0.00002 2.07543 A72 2.10872 -0.00004 -0.00093 0.00090 -0.00004 2.10869 A73 2.07406 -0.00002 -0.00167 0.00165 -0.00002 2.07403 A74 2.10040 0.00005 0.00261 -0.00255 0.00006 2.10046 A75 2.08915 0.00003 0.00069 -0.00067 0.00002 2.08917 A76 2.10114 0.00000 0.00114 -0.00113 0.00001 2.10115 A77 2.09287 -0.00004 -0.00184 0.00181 -0.00003 2.09284 A78 2.08846 0.00004 0.00146 -0.00143 0.00003 2.08849 A79 2.10234 -0.00001 0.00034 -0.00035 -0.00000 2.10233 A80 2.09239 -0.00003 -0.00180 0.00177 -0.00003 2.09236 A81 2.09611 -0.00004 -0.00143 0.00140 -0.00002 2.09609 A82 2.09317 -0.00002 0.00022 -0.00024 -0.00002 2.09315 A83 2.09390 0.00006 0.00121 -0.00116 0.00005 2.09394 A84 3.13941 0.00020 0.00069 0.00154 0.00223 3.14164 A85 3.14114 0.00001 -0.00019 0.00029 0.00010 3.14124 D1 0.00461 0.00002 -0.00021 0.00042 0.00021 0.00482 D2 -3.12650 -0.00000 0.00372 -0.00382 -0.00010 -3.12661 D3 -0.00438 -0.00000 0.00031 -0.00030 0.00001 -0.00437 D4 3.12531 0.00000 -0.00025 0.00027 0.00002 3.12533 D5 -2.84957 -0.00003 0.00382 -0.00472 -0.00089 -2.85046 D6 -0.76553 -0.00003 0.00408 -0.00486 -0.00079 -0.76632 D7 1.34518 -0.00020 0.00607 -0.00733 -0.00126 1.34392 D8 3.00275 0.00005 -0.00029 0.00044 0.00015 3.00290 D9 0.01325 0.00003 0.00039 -0.00027 0.00013 0.01338 D10 -1.01504 0.00002 -0.00196 0.00212 0.00016 -1.01488 D11 1.06446 -0.00005 -0.00433 0.00423 -0.00010 1.06436 D12 3.13169 0.00006 -0.00302 0.00317 0.00015 3.13184 D13 1.93946 0.00002 -0.00303 0.00321 0.00017 1.93963 D14 -2.26422 -0.00005 -0.00541 0.00531 -0.00009 -2.26432 D15 -0.19700 0.00006 -0.00410 0.00425 0.00016 -0.19684 D16 -0.02070 -0.00001 -0.00031 0.00027 -0.00004 -0.02074 D17 3.12996 -0.00002 -0.00274 0.00265 -0.00008 3.12988 D18 -2.99017 0.00002 0.00072 -0.00075 -0.00003 -2.99019 D19 0.16049 0.00001 -0.00171 0.00164 -0.00007 0.16043 D20 -0.00343 -0.00003 0.00004 -0.00040 -0.00036 -0.00380 D21 3.12728 -0.00001 -0.00403 0.00399 -0.00004 3.12724 D22 -0.00007 0.00003 0.00021 0.00017 0.00037 0.00031 D23 -3.12742 0.00001 0.00078 -0.00064 0.00014 -3.12728 D24 -0.00190 -0.00003 -0.00040 0.00022 -0.00018 -0.00208 D25 3.13224 -0.00001 -0.00073 0.00070 -0.00003 3.13221 D26 0.01802 0.00000 0.00006 -0.00011 -0.00006 0.01797 D27 -3.13311 0.00001 0.00262 -0.00263 -0.00001 -3.13313 D28 -0.00996 0.00002 0.00022 -0.00007 0.00015 -0.00981 D29 3.13925 -0.00000 0.00056 -0.00056 0.00000 3.13925 D30 -0.93973 0.00001 0.00781 -0.00580 0.00201 -0.93772 D31 1.21784 0.00004 0.00582 -0.00364 0.00218 1.22002 D32 -3.01488 -0.00001 0.00612 -0.00415 0.00196 -3.01292 D33 -3.00992 -0.00005 0.00802 -0.00629 0.00174 -3.00818 D34 -0.85235 -0.00002 0.00603 -0.00413 0.00191 -0.85045 D35 1.19811 -0.00007 0.00633 -0.00464 0.00169 1.19980 D36 1.16511 0.00012 0.00684 -0.00441 0.00242 1.16753 D37 -2.96051 0.00015 0.00485 -0.00225 0.00259 -2.95791 D38 -0.91004 0.00009 0.00514 -0.00277 0.00238 -0.90767 D39 1.24359 -0.00021 -0.00487 -0.00388 -0.00875 1.23484 D40 -0.83721 -0.00009 -0.00406 -0.00434 -0.00840 -0.84561 D41 -2.94709 -0.00012 -0.00309 -0.00543 -0.00852 -2.95560 D42 -2.98261 -0.00016 -0.00463 -0.00376 -0.00839 -2.99100 D43 1.21978 -0.00003 -0.00382 -0.00422 -0.00804 1.21175 D44 -0.89010 -0.00007 -0.00285 -0.00531 -0.00816 -0.89825 D45 -0.87868 -0.00016 -0.00574 -0.00296 -0.00871 -0.88739 D46 -2.95948 -0.00003 -0.00493 -0.00342 -0.00835 -2.96783 D47 1.21383 -0.00007 -0.00396 -0.00452 -0.00847 1.20536 D48 -3.06052 0.00015 -0.00363 0.00970 0.00607 -3.05445 D49 0.07023 0.00012 0.00002 0.00539 0.00541 0.07564 D50 1.15246 0.00003 -0.00274 0.00831 0.00557 1.15803 D51 -1.99997 -0.00001 0.00091 0.00400 0.00491 -1.99506 D52 -0.95921 0.00012 -0.00299 0.00898 0.00599 -0.95322 D53 2.17155 0.00008 0.00067 0.00467 0.00534 2.17688 D54 1.11619 -0.00001 0.00083 -0.00093 -0.00009 1.11609 D55 -0.98239 -0.00001 0.00150 -0.00160 -0.00010 -0.98249 D56 -3.07443 -0.00003 0.00008 -0.00023 -0.00016 -3.07458 D57 -1.05293 -0.00000 0.00309 -0.00332 -0.00023 -1.05316 D58 3.13168 -0.00000 0.00376 -0.00400 -0.00023 3.13145 D59 1.03964 -0.00002 0.00234 -0.00263 -0.00029 1.03935 D60 -3.12171 0.00002 0.00112 -0.00116 -0.00004 -3.12175 D61 1.06290 0.00002 0.00179 -0.00183 -0.00005 1.06286 D62 -1.02914 0.00000 0.00036 -0.00047 -0.00010 -1.02924 D63 1.88501 -0.00006 0.00165 -0.00228 -0.00063 1.88438 D64 -1.24489 -0.00008 0.00602 -0.00700 -0.00098 -1.24587 D65 -2.23206 0.00001 -0.00079 0.00038 -0.00041 -2.23247 D66 0.92122 -0.00001 0.00359 -0.00435 -0.00076 0.92046 D67 -0.14935 -0.00001 0.00197 -0.00247 -0.00051 -0.14986 D68 3.00393 -0.00003 0.00634 -0.00720 -0.00085 3.00308 D69 -0.00705 0.00006 0.00134 -0.00088 0.00046 -0.00659 D70 3.12644 -0.00000 0.00252 -0.00269 -0.00018 3.12626 D71 -3.13822 0.00009 -0.00217 0.00326 0.00109 -3.13713 D72 -0.00473 0.00003 -0.00099 0.00144 0.00046 -0.00428 D73 -3.12839 -0.00000 -0.00268 0.00273 0.00005 -3.12834 D74 0.01945 0.00002 -0.00302 0.00334 0.00032 0.01977 D75 0.00301 -0.00004 0.00076 -0.00134 -0.00057 0.00244 D76 -3.13233 -0.00002 0.00042 -0.00072 -0.00030 -3.13263 D77 3.13652 -0.00006 0.00161 -0.00230 -0.00069 3.13583 D78 -0.00263 -0.00005 0.00139 -0.00193 -0.00054 -0.00317 D79 0.00288 -0.00000 0.00045 -0.00052 -0.00007 0.00281 D80 -3.13627 0.00001 0.00023 -0.00015 0.00008 -3.13619 D81 0.00039 0.00002 -0.00003 0.00033 0.00030 0.00069 D82 -3.14089 0.00001 -0.00067 0.00084 0.00018 -3.14071 D83 3.13561 -0.00000 0.00031 -0.00028 0.00003 3.13564 D84 -0.00567 -0.00001 -0.00033 0.00024 -0.00010 -0.00576 D85 0.00352 -0.00002 -0.00036 0.00015 -0.00021 0.00331 D86 -3.12490 -0.00002 0.00024 -0.00047 -0.00022 -3.12513 D87 3.12962 0.00000 -0.00101 0.00106 0.00005 3.12967 D88 0.00120 0.00000 -0.00041 0.00044 0.00004 0.00123 D89 -2.95815 -0.00001 0.00128 -0.00150 -0.00022 -2.95837 D90 0.18492 -0.00000 0.00201 -0.00207 -0.00006 0.18486 D91 0.19952 -0.00004 0.00195 -0.00244 -0.00049 0.19903 D92 -2.94060 -0.00002 0.00268 -0.00301 -0.00033 -2.94093 D93 -3.14112 0.00001 -0.00019 0.00032 0.00013 -3.14099 D94 0.00086 -0.00002 0.00035 -0.00059 -0.00023 0.00063 D95 -0.00200 -0.00000 0.00004 -0.00006 -0.00002 -0.00202 D96 3.13999 -0.00003 0.00058 -0.00096 -0.00038 3.13960 D97 3.13956 -0.00002 -0.00001 -0.00024 -0.00025 3.13932 D98 -0.00242 0.00001 -0.00056 0.00068 0.00012 -0.00230 D99 -0.00233 -0.00001 0.00062 -0.00074 -0.00013 -0.00246 D100 3.13886 0.00002 0.00007 0.00017 0.00024 3.13911 D101 -3.13160 0.00001 0.00112 -0.00102 0.00009 -3.13151 D102 0.02310 0.00000 0.00193 -0.00187 0.00006 0.02316 D103 0.00853 -0.00001 0.00039 -0.00046 -0.00007 0.00846 D104 -3.11996 -0.00001 0.00121 -0.00131 -0.00010 -3.12006 D105 3.13346 -0.00001 -0.00127 0.00118 -0.00010 3.13336 D106 -0.00448 -0.00001 -0.00158 0.00149 -0.00009 -0.00456 D107 -0.00670 0.00001 -0.00057 0.00063 0.00006 -0.00664 D108 3.13855 0.00001 -0.00087 0.00094 0.00007 3.13862 D109 -0.00467 0.00000 0.00013 -0.00009 0.00004 -0.00463 D110 -3.13953 -0.00000 0.00021 -0.00022 -0.00002 -3.13955 D111 3.12400 0.00001 -0.00069 0.00076 0.00007 3.12407 D112 -0.01086 0.00000 -0.00061 0.00062 0.00001 -0.01085 D113 0.00106 -0.00000 0.00022 -0.00024 -0.00003 0.00103 D114 -3.13833 0.00000 0.00010 -0.00008 0.00002 -3.13831 D115 3.13894 -0.00000 0.00052 -0.00055 -0.00003 3.13890 D116 -0.00045 0.00000 0.00040 -0.00039 0.00001 -0.00044 D117 -0.00111 -0.00000 -0.00048 0.00048 0.00000 -0.00111 D118 -3.13970 -0.00000 -0.00042 0.00037 -0.00005 -3.13976 D119 3.13378 0.00000 -0.00055 0.00060 0.00006 3.13383 D120 -0.00481 0.00000 -0.00049 0.00049 0.00000 -0.00481 D121 0.00291 -0.00000 0.00031 -0.00031 -0.00001 0.00290 D122 3.14150 0.00000 0.00025 -0.00020 0.00005 3.14154 D123 -3.14088 -0.00000 0.00043 -0.00048 -0.00005 -3.14092 D124 -0.00229 -0.00000 0.00037 -0.00036 0.00001 -0.00228 Item Value Threshold Converged? Maximum Force 0.000456 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.053484 0.000006 NO RMS Displacement 0.007665 0.000004 NO Predicted change in Energy=-8.763051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763498 -1.640139 2.627541 2 9 0 -3.564994 -1.008729 1.754553 3 9 0 -6.953934 -0.904739 -1.480077 4 8 0 -0.769292 0.271317 -1.203563 5 7 0 -2.133650 1.986962 0.761619 6 7 0 1.554754 -1.068649 0.258285 7 7 0 -1.844835 2.696798 -0.350746 8 7 0 -3.722090 3.485751 0.620133 9 7 0 8.608794 0.940807 -1.744272 10 6 0 -1.497545 -0.218264 -0.100736 11 6 0 -0.874441 -1.584706 0.308421 12 6 0 -1.379734 0.793071 1.067828 13 6 0 -2.971640 -0.419730 -0.465216 14 6 0 -0.806318 -2.541060 -0.883397 15 6 0 0.488821 -1.408769 0.915690 16 6 0 -3.935438 -0.799254 0.469732 17 6 0 -3.416755 -0.213438 -1.772125 18 6 0 2.655292 -0.966526 1.077738 19 6 0 -5.275780 -0.968781 0.160838 20 6 0 -4.751394 -0.372412 -2.134202 21 6 0 -3.259158 2.459069 1.316616 22 6 0 2.412931 -1.239485 2.401715 23 6 0 -5.660484 -0.747806 -1.155004 24 6 0 3.941485 -0.571474 0.491519 25 6 0 -2.826321 3.583852 -0.390086 26 6 0 5.140273 -0.656724 1.216719 27 6 0 3.978289 -0.093575 -0.827676 28 6 0 6.342462 -0.267181 0.647965 29 6 0 5.174946 0.297142 -1.408431 30 6 0 6.364582 0.213296 -0.670381 31 6 0 7.601411 0.614053 -1.262240 32 1 0 -1.532459 -2.008160 1.073970 33 1 0 -0.328630 1.060949 1.197714 34 1 0 -1.763790 0.385413 2.001506 35 1 0 -0.137796 -2.143213 -1.648377 36 1 0 -1.798692 -2.678878 -1.320780 37 1 0 -0.430118 -3.516076 -0.562970 38 1 0 -0.982180 1.221532 -1.277644 39 1 0 -2.684773 0.073895 -2.518725 40 1 0 -5.990785 -1.260050 0.921540 41 1 0 -5.086937 -0.210443 -3.152798 42 1 0 -3.689298 2.036260 2.213389 43 1 0 3.097110 -1.216182 3.238581 44 1 0 -2.887200 4.326860 -1.173162 45 1 0 5.140220 -1.041802 2.231349 46 1 0 3.051276 -0.031041 -1.387467 47 1 0 7.265770 -0.337581 1.213830 48 1 0 5.196147 0.668660 -2.427940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.460564 0.000000 3 F 8.773375 4.685997 0.000000 4 O 4.547577 4.266722 6.301537 0.000000 5 N 5.003098 3.465375 6.051634 2.943952 0.000000 6 N 2.562432 5.334250 8.685997 3.055110 4.816059 7 N 5.872190 4.595886 6.352114 2.786943 1.350792 8 N 7.101051 4.638096 5.842268 4.730483 2.188499 9 N 9.344661 12.815755 15.674002 9.417487 11.080344 10 C 3.818054 2.888127 5.669745 1.409351 2.451796 11 C 2.839760 3.108395 6.373486 2.396241 3.814159 12 C 3.598146 2.914351 6.359724 2.409166 1.444828 13 C 5.000579 2.371995 4.138097 2.423435 2.828341 14 C 3.950021 4.113042 6.389582 2.830784 4.997086 15 C 1.749117 4.158983 7.835072 2.982745 4.293260 16 C 5.238628 1.353467 3.595025 3.737716 3.330861 17 C 6.234344 3.618276 3.615913 2.750874 3.592767 18 C 2.536637 6.257141 9.944017 4.297017 5.635334 19 C 6.558065 2.338442 2.347958 4.869072 4.355494 20 C 7.395631 4.115199 2.358481 4.139760 4.561250 21 C 5.890992 3.508696 5.726087 4.163771 1.340774 22 C 1.712352 6.017280 10.144877 5.040545 5.811306 23 C 7.508091 3.595090 1.342876 4.996471 4.857051 24 C 3.975454 7.624544 11.077383 5.076910 6.597409 25 C 7.020181 5.122198 6.194571 3.983215 2.087169 26 C 4.702519 8.728967 12.393711 6.453060 7.752816 27 C 4.966413 8.025368 10.981672 4.776396 6.649082 28 C 6.076888 9.996605 13.480697 7.368526 8.771462 29 C 6.285141 9.385964 12.188494 5.947823 7.808982 30 C 6.758968 10.294179 13.389865 7.154006 8.798662 31 C 8.183449 11.680029 14.635992 8.377922 10.037545 32 H 2.796506 2.365006 6.093692 3.311434 4.052159 33 H 3.245462 3.881713 7.411421 2.565898 2.075037 34 H 3.298782 2.291060 6.381498 3.357754 2.058901 35 H 4.398737 4.961116 6.929782 2.535074 5.181684 36 H 4.820066 3.920063 5.454307 3.126827 5.120414 37 H 3.888858 4.635208 7.086631 3.856130 5.911005 38 H 5.146554 4.564999 6.342228 0.976585 2.463810 39 H 6.427483 4.495305 4.501361 2.331887 3.837215 40 H 6.976764 2.577117 2.611833 5.841672 5.044417 41 H 8.347690 5.199583 2.601099 4.761688 5.373374 42 H 5.789198 3.081873 5.740124 4.828770 2.128405 43 H 2.449256 6.828544 11.107936 6.074073 6.614856 44 H 7.961031 6.123678 6.633411 4.575357 3.128313 45 H 4.435163 8.718324 12.651563 6.960261 8.015155 46 H 4.893200 7.389397 10.043713 3.836923 5.964425 47 H 6.780470 10.865002 14.483742 8.412893 9.693147 48 H 7.108925 9.852130 12.288145 6.102740 8.101675 6 7 8 9 10 6 N 0.000000 7 N 5.109473 0.000000 8 N 6.979869 2.255912 0.000000 9 N 7.603133 10.691294 12.810848 0.000000 10 C 3.188821 2.946303 4.380408 10.304501 0.000000 11 C 2.483912 4.439307 5.823727 10.026141 1.556545 12 C 3.568274 2.419266 3.596886 10.377880 1.549909 13 C 4.629556 3.315953 4.122370 11.730025 1.531792 14 C 3.007672 5.366320 6.861835 10.075159 2.546711 15 C 1.297720 4.889325 6.463393 8.861708 2.529046 16 C 5.500863 4.155261 4.292948 12.856414 2.570273 17 C 5.437816 3.600101 4.415895 12.080847 2.544981 18 C 1.375906 5.975922 7.791224 6.858997 4.381182 19 C 6.831959 5.046739 4.740016 14.144163 3.860926 20 C 6.780579 4.587903 4.850902 13.430235 3.840089 21 C 6.061238 2.199300 1.324186 12.349997 3.504323 22 C 2.315156 6.418640 7.946092 7.767342 4.753628 23 C 7.359346 5.203009 4.983120 14.380922 4.326887 24 C 2.449095 6.698694 8.672254 5.391616 5.482570 25 C 6.423392 1.323528 1.353723 11.814455 4.038001 26 C 3.734197 7.905365 9.800892 4.832204 6.781487 27 C 2.829064 6.474752 8.614148 4.832356 5.525283 28 C 4.869944 8.764384 10.741530 3.509742 7.875828 29 C 4.212971 7.493622 9.666413 3.509758 6.818934 30 C 5.063620 8.582800 10.682477 2.592103 7.894541 31 C 6.457983 9.715977 11.832652 1.163590 9.210475 32 H 3.328499 4.925853 5.931569 10.930869 2.141233 33 H 2.994136 2.715255 4.210562 9.409955 2.165346 34 H 4.020678 3.298812 3.918574 11.042183 2.203346 35 H 2.766726 5.293726 7.048300 9.274870 2.819492 36 H 4.041272 5.462690 6.743089 11.027113 2.762936 37 H 3.256389 6.375442 7.827029 10.146980 3.496945 38 H 3.747004 1.944151 4.029312 9.606421 1.929696 39 H 5.195266 3.505033 4.750707 11.353236 2.709528 40 H 7.577050 5.870627 5.268818 15.003267 4.724359 41 H 7.515588 5.178298 5.455241 13.816018 4.711568 42 H 6.400232 3.226940 2.154197 12.965575 3.904079 43 H 3.358987 7.253792 8.687113 7.736929 5.766952 44 H 7.133829 2.102379 2.149515 11.997891 4.872309 45 H 4.092587 8.332787 10.081433 5.636249 7.083556 46 H 2.454528 5.699807 7.891563 5.653123 4.731015 47 H 5.836371 9.729259 11.649180 3.491182 8.862168 48 H 4.847039 7.616003 9.836752 3.491078 7.141990 11 12 13 14 15 11 C 0.000000 12 C 2.546732 0.000000 13 C 2.520699 2.520967 0.000000 14 C 1.529603 3.905447 3.059989 0.000000 15 C 1.502735 2.891841 3.854852 2.489213 0.000000 16 C 3.164279 3.069991 1.395376 3.828347 4.488258 17 C 3.559832 3.637011 1.395957 3.608606 4.889447 18 C 3.665107 4.402012 5.860209 4.278779 2.217078 19 C 4.446676 4.371033 2.449992 4.851657 5.830439 20 C 4.739919 4.793688 2.440344 4.672384 6.151076 21 C 4.801609 2.523823 3.397804 5.988136 5.400765 22 C 3.912528 4.504980 6.155070 4.780128 2.437032 23 C 5.074270 5.063606 2.795232 5.181935 6.522161 24 C 4.924765 5.523539 6.980663 5.320836 3.577971 25 C 5.568818 3.465052 4.006923 6.468254 6.133635 26 C 6.153288 6.680910 8.287835 6.582033 4.721462 27 C 5.202228 5.752172 6.967012 5.374546 4.116485 28 C 7.344036 7.805942 9.381627 7.656412 5.969926 29 C 6.563842 7.024360 8.232279 6.641278 5.501949 30 C 7.522920 7.958136 9.359906 7.684638 6.298515 31 C 8.896156 9.280206 10.653326 8.988224 7.708705 32 H 1.094699 2.805398 2.638833 2.154657 2.114213 33 H 2.843984 1.092451 3.455901 4.187324 2.616729 34 H 2.745696 1.088779 2.862145 4.219439 3.077717 35 H 2.164170 4.188310 3.521495 1.091053 2.739799 36 H 2.169273 4.235021 2.685432 1.093208 3.442047 37 H 2.164933 4.704255 4.007024 1.093094 2.733427 38 H 3.225242 2.417202 2.704021 3.787275 3.727337 39 H 3.744465 3.883775 2.131399 3.611216 4.905630 40 H 5.163166 5.049604 3.427020 5.637152 6.481315 41 H 5.622611 5.706494 3.426570 5.376398 7.005545 42 H 4.966258 2.862152 3.704301 6.233259 5.568566 43 H 4.949229 5.365762 7.154172 5.829473 3.498012 44 H 6.418170 4.447713 4.799837 7.182086 6.975548 45 H 6.337866 6.872433 8.570922 6.878280 4.847797 46 H 4.549854 5.132395 6.105501 4.629829 3.710640 47 H 8.284813 8.720345 10.374512 8.626256 6.867559 48 H 7.029749 7.448360 8.470514 6.979792 6.136326 16 17 18 19 20 16 C 0.000000 17 C 2.374477 0.000000 18 C 6.620829 6.749712 0.000000 19 C 1.385883 2.786192 7.983897 0.000000 20 C 2.761965 1.391990 8.094969 2.428547 0.000000 21 C 3.433837 4.087475 6.839041 4.141587 4.706612 22 C 6.650425 7.242855 1.373376 8.013182 8.523727 23 C 2.370273 2.387616 8.613077 1.388620 1.387874 24 C 7.880246 7.706877 1.467655 9.231748 9.082961 25 C 4.602287 4.083878 7.273824 5.199022 4.732850 26 C 9.107516 9.074823 2.508072 10.474084 10.447707 27 C 8.050362 7.456072 2.478501 9.347777 8.831315 28 C 10.293207 10.054950 3.777435 11.649596 11.437883 29 C 9.366359 8.614539 3.758531 10.643441 9.975334 30 C 10.412278 9.852435 4.266935 11.729716 11.227232 31 C 11.751428 11.060954 5.695421 13.051918 12.422771 32 H 2.756967 3.856404 4.315353 3.990811 4.830070 33 H 4.123031 4.469958 3.609548 5.446945 5.719881 34 H 2.909609 4.163077 4.712682 4.189985 5.157922 35 H 4.551340 3.806693 4.076473 5.572380 4.965586 36 H 3.362232 2.983325 5.340694 4.148465 3.834043 37 H 4.553555 4.614051 4.325723 5.522051 5.569993 38 H 3.982290 2.868938 4.854546 5.030080 4.181068 39 H 3.355210 1.084328 6.521757 3.870471 2.148946 40 H 2.154278 3.869995 8.652467 1.083853 3.414901 41 H 3.846475 2.166974 8.855010 3.404544 1.084601 42 H 3.337823 4.584730 7.110572 3.969907 5.082450 43 H 7.569484 8.279077 2.219634 8.924069 9.548705 44 H 5.484063 4.610151 7.987847 5.960594 5.146064 45 H 9.248226 9.483449 2.740685 10.620047 10.832827 46 H 7.270043 6.482025 2.666303 8.521529 7.845751 47 H 11.235386 11.092685 4.655169 12.601495 12.474886 48 H 9.692117 8.682756 4.628126 10.910739 10.006183 21 22 23 24 25 21 C 0.000000 22 C 6.857794 0.000000 23 C 4.707368 8.835837 0.000000 24 C 7.855840 2.536054 9.743712 0.000000 25 C 2.089333 7.649085 5.232670 7.990441 0.000000 26 C 8.959274 3.030219 11.058468 1.403666 9.166839 27 C 7.968350 3.767284 9.666493 1.403573 7.747107 28 C 10.003531 4.411602 12.147115 2.425234 9.998729 29 C 9.123263 4.950472 10.888649 2.426052 8.709752 30 C 10.080080 5.211899 12.073142 2.799513 9.793462 31 C 11.313998 6.616683 13.332067 4.228026 10.877406 32 H 4.795467 4.233187 4.857715 5.689234 5.923524 33 H 3.249134 3.775946 6.102093 4.625732 3.889037 34 H 2.646743 4.499496 5.141202 5.978784 4.132637 35 H 6.301990 4.870953 5.717574 4.867243 6.450638 36 H 5.957123 5.802292 4.320874 6.377712 6.414358 37 H 6.873039 4.696291 5.947314 5.375271 7.495375 38 H 3.666921 5.578626 5.077387 5.530577 3.125568 39 H 4.552891 7.205713 3.374875 7.306529 4.107425 40 H 4.631384 8.533099 2.164146 9.965392 5.932754 41 H 5.517493 9.389332 2.146834 9.742884 5.209571 42 H 1.080736 6.928432 4.794024 8.245844 3.149262 43 H 7.589701 1.081198 9.809098 2.945330 8.443612 44 H 3.134643 8.476753 5.783050 8.567133 1.081192 45 H 9.145621 2.739746 11.322942 2.164529 9.577806 46 H 7.303033 4.028117 8.744287 2.148284 6.971970 47 H 10.890635 5.076864 13.147916 3.409884 10.945341 48 H 9.419100 5.891764 11.022394 3.411062 8.775602 26 27 28 29 30 26 C 0.000000 27 C 2.418035 0.000000 28 C 1.385815 2.792305 0.000000 29 C 2.793291 1.386335 2.431114 0.000000 30 C 2.411848 2.411080 1.403347 1.402491 0.000000 31 C 3.717164 3.717069 2.451613 2.451436 1.428513 32 H 6.809708 6.135979 8.076316 7.514388 8.386947 33 H 5.732335 4.897415 6.824193 6.137161 7.000526 34 H 7.026239 6.419125 8.244348 7.731852 8.557981 35 H 6.186796 4.670837 7.126460 5.851337 6.985022 36 H 7.660107 6.348263 8.716113 7.582612 8.684856 37 H 6.509412 5.587274 7.608516 6.831704 7.751625 38 H 6.872708 5.151526 7.718459 6.227504 7.440444 39 H 8.701649 6.876343 9.572630 7.940893 9.237242 40 H 11.151304 10.188368 12.376171 11.512044 12.544323 41 H 11.130484 9.359389 12.044923 10.421454 11.725154 42 H 9.284764 8.519164 10.411176 9.732263 10.616959 43 H 2.928385 4.309428 4.259602 5.310581 5.291480 44 H 9.746177 8.172793 10.469402 9.016218 10.137537 45 H 1.085247 3.406884 2.133666 3.878399 3.390335 46 H 3.396641 1.084725 3.876938 2.148981 3.398810 47 H 2.149325 3.877476 1.085199 3.413308 2.160060 48 H 3.878569 2.150587 3.413360 1.085298 2.159076 31 32 33 34 35 31 C 0.000000 32 H 9.785779 0.000000 33 H 8.314845 3.299083 0.000000 34 H 9.920248 2.577408 1.778234 0.000000 35 H 8.224777 3.061779 4.289908 4.728578 0.000000 36 H 9.960360 2.501113 4.742383 4.519810 1.775621 37 H 9.058278 2.483654 4.905045 4.855598 1.774348 38 H 8.605074 4.032841 2.565212 3.473159 3.488830 39 H 10.376711 4.309320 4.509724 4.623607 3.487143 40 H 13.893486 4.523225 6.125627 4.662763 6.453055 41 H 12.854890 5.807897 6.571521 6.161590 5.522035 42 H 11.898856 4.723088 3.643750 2.545146 6.707786 43 H 6.625396 5.171623 4.591966 5.265341 5.933495 44 H 11.126718 6.856924 4.778443 5.184166 7.046055 45 H 4.583065 6.840908 5.949645 7.053731 6.642502 46 H 4.597343 5.565815 4.393104 5.902833 3.833996 47 H 2.673796 8.956519 7.722114 9.092640 8.140352 48 H 2.673413 8.043810 6.619850 8.254753 6.079909 36 37 38 39 40 36 H 0.000000 37 H 1.774309 0.000000 38 H 3.985191 4.822909 0.000000 39 H 3.130171 4.668654 2.399204 0.000000 40 H 4.961322 6.181783 6.006728 4.954245 0.000000 41 H 4.501335 6.270596 4.734531 2.500657 4.303353 42 H 6.188478 7.011337 4.492169 5.220427 4.222721 43 H 6.848075 5.672975 6.555863 8.260814 9.378723 44 H 7.091333 8.241433 3.644596 4.465336 6.725591 45 H 7.965308 6.705141 7.410769 9.221632 11.209928 46 H 5.526091 4.994534 4.224898 5.847480 9.412802 47 H 9.698989 8.513903 8.755967 10.635535 13.291825 48 H 7.833236 7.255686 6.308769 7.903853 11.835809 41 42 43 44 45 41 H 0.000000 42 H 5.983062 0.000000 43 H 10.432635 7.595046 0.000000 44 H 5.417095 4.166406 9.273660 0.000000 45 H 11.587706 9.350677 2.284561 10.239761 0.000000 46 H 8.329411 7.916769 4.775665 7.369038 4.298971 47 H 13.102403 11.253788 4.716914 11.425303 2.459519 48 H 10.346016 10.117479 6.329932 8.960881 4.963646 46 47 48 46 H 0.000000 47 H 4.962124 0.000000 48 H 2.484479 4.307940 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864340 0.0628729 0.0601991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4029593120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3486815447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000159 0.000325 0.000607 Rot= 1.000000 0.000015 -0.000055 0.000001 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3613 774. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2931 1165. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278503 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038382 -0.000003926 -0.000026458 2 9 0.000026813 -0.000065289 0.000037591 3 9 0.000080693 0.000019880 0.000036641 4 8 -0.000037996 -0.000100297 0.000089688 5 7 -0.000021587 -0.000191169 0.000067826 6 7 -0.000033152 -0.000111636 0.000138395 7 7 -0.000200459 0.000095755 0.000025199 8 7 0.000305485 -0.000177855 -0.000066361 9 7 -0.000095890 -0.000028927 0.000041561 10 6 0.000021662 0.000036089 -0.000006771 11 6 0.000007868 0.000100646 -0.000127156 12 6 0.000062046 0.000057274 0.000021405 13 6 -0.000019911 0.000082604 -0.000022975 14 6 -0.000013187 -0.000071327 -0.000065364 15 6 0.000019715 0.000051621 0.000025249 16 6 -0.000032915 0.000026445 0.000000734 17 6 -0.000003513 0.000003185 -0.000001935 18 6 -0.000061829 0.000056359 0.000006143 19 6 0.000061612 0.000012855 0.000026677 20 6 -0.000005437 -0.000028581 0.000040735 21 6 -0.000040063 -0.000055933 0.000156914 22 6 0.000086044 -0.000008694 -0.000002735 23 6 -0.000106927 -0.000020203 -0.000097812 24 6 0.000078402 -0.000042737 0.000016562 25 6 -0.000062516 0.000260995 -0.000197846 26 6 0.000016070 0.000047090 -0.000060712 27 6 0.000007600 0.000031300 -0.000091454 28 6 -0.000117943 -0.000032939 0.000018125 29 6 -0.000005800 -0.000043902 0.000112307 30 6 0.000005480 0.000020048 -0.000054434 31 6 0.000127561 0.000042413 -0.000060660 32 1 -0.000033906 -0.000047775 0.000051698 33 1 0.000002687 0.000016871 0.000002691 34 1 -0.000026990 -0.000017439 -0.000037538 35 1 -0.000006180 0.000016703 0.000039308 36 1 0.000009700 -0.000012152 0.000000369 37 1 0.000005360 -0.000002090 -0.000014901 38 1 0.000004311 0.000063120 -0.000065245 39 1 0.000043721 0.000019613 0.000031138 40 1 -0.000006952 -0.000000883 -0.000004866 41 1 -0.000012944 0.000003312 0.000004545 42 1 -0.000020402 -0.000018083 0.000025738 43 1 0.000023298 -0.000003074 -0.000011454 44 1 0.000001499 0.000020966 -0.000022831 45 1 -0.000010083 -0.000010755 0.000031798 46 1 -0.000016017 -0.000008557 0.000017718 47 1 0.000023422 0.000006211 -0.000006677 48 1 0.000009935 0.000012871 -0.000020567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305485 RMS 0.000067294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276985 RMS 0.000044106 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= -6.30D-06 DEPred=-8.76D-06 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.9137D-02 Trust test= 7.18D-01 RLast= 2.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00349 0.00404 0.00626 0.00682 0.00936 Eigenvalues --- 0.00980 0.01185 0.01303 0.01481 0.01675 Eigenvalues --- 0.01695 0.01711 0.01778 0.01798 0.01977 Eigenvalues --- 0.01990 0.02057 0.02063 0.02123 0.02131 Eigenvalues --- 0.02166 0.02168 0.02172 0.02178 0.02192 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02248 0.02261 0.02350 0.02440 0.02499 Eigenvalues --- 0.02553 0.02588 0.02677 0.03977 0.04871 Eigenvalues --- 0.05053 0.05439 0.05515 0.05638 0.05676 Eigenvalues --- 0.05952 0.06420 0.07366 0.09108 0.12656 Eigenvalues --- 0.14111 0.15889 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16025 0.16151 0.16853 Eigenvalues --- 0.17115 0.18594 0.19906 0.21820 0.22241 Eigenvalues --- 0.22520 0.22622 0.23285 0.23524 0.23768 Eigenvalues --- 0.24017 0.24469 0.24542 0.24849 0.24973 Eigenvalues --- 0.24998 0.24999 0.25000 0.25145 0.26172 Eigenvalues --- 0.27398 0.27652 0.28701 0.29195 0.29329 Eigenvalues --- 0.29912 0.31881 0.32797 0.32919 0.34328 Eigenvalues --- 0.34446 0.34470 0.34498 0.34769 0.35254 Eigenvalues --- 0.35335 0.35346 0.35361 0.35399 0.35449 Eigenvalues --- 0.35548 0.35645 0.35877 0.35881 0.35961 Eigenvalues --- 0.36138 0.39222 0.40990 0.41530 0.42230 Eigenvalues --- 0.42764 0.42884 0.43981 0.45214 0.45660 Eigenvalues --- 0.46439 0.46642 0.47173 0.47407 0.47447 Eigenvalues --- 0.47662 0.47898 0.48105 0.49134 0.51679 Eigenvalues --- 0.52592 0.52751 0.55057 0.56196 0.59990 Eigenvalues --- 0.61697 0.64880 1.25650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.39261730D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68164 0.30980 0.19631 -0.11763 -0.07295 RFO-DIIS coefs: 0.00283 Iteration 1 RMS(Cart)= 0.00528193 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30535 0.00000 -0.00026 0.00023 -0.00003 3.30533 R2 3.23588 0.00008 -0.00019 0.00056 0.00037 3.23624 R3 2.55768 0.00005 -0.00018 0.00033 0.00015 2.55783 R4 2.53767 -0.00009 0.00025 -0.00045 -0.00020 2.53746 R5 2.66329 -0.00005 0.00011 -0.00028 -0.00017 2.66312 R6 1.84548 0.00006 0.00001 0.00007 0.00009 1.84556 R7 2.55263 0.00020 -0.00028 0.00055 0.00027 2.55290 R8 2.73033 -0.00002 0.00020 -0.00030 -0.00010 2.73023 R9 2.53370 -0.00006 0.00001 -0.00006 -0.00005 2.53364 R10 2.45233 -0.00011 0.00017 -0.00042 -0.00024 2.45209 R11 2.60008 -0.00004 -0.00008 -0.00016 -0.00024 2.59984 R12 2.50111 -0.00002 0.00006 -0.00006 0.00000 2.50111 R13 2.50235 0.00004 -0.00003 -0.00006 -0.00009 2.50226 R14 2.55817 -0.00006 -0.00006 -0.00016 -0.00022 2.55795 R15 2.19887 -0.00011 0.00002 -0.00017 -0.00014 2.19872 R16 2.94144 0.00003 -0.00045 0.00031 -0.00014 2.94130 R17 2.92890 -0.00004 0.00004 -0.00033 -0.00029 2.92862 R18 2.89467 -0.00004 0.00012 -0.00054 -0.00042 2.89425 R19 2.89053 0.00007 -0.00011 0.00025 0.00014 2.89067 R20 2.83976 0.00006 -0.00010 0.00026 0.00016 2.83992 R21 2.06868 0.00008 -0.00002 0.00032 0.00030 2.06898 R22 2.06443 0.00001 0.00001 0.00003 0.00004 2.06447 R23 2.05749 -0.00002 -0.00002 0.00011 0.00009 2.05758 R24 2.63688 0.00001 0.00021 -0.00034 -0.00013 2.63675 R25 2.63798 -0.00005 -0.00009 -0.00016 -0.00025 2.63773 R26 2.06179 -0.00003 0.00007 -0.00018 -0.00011 2.06168 R27 2.06586 -0.00001 -0.00001 0.00004 0.00003 2.06589 R28 2.06565 0.00000 0.00002 0.00001 0.00003 2.06568 R29 2.61894 -0.00002 0.00008 -0.00012 -0.00004 2.61890 R30 2.63048 0.00001 0.00005 0.00001 0.00006 2.63054 R31 2.04908 0.00001 -0.00000 0.00005 0.00005 2.04913 R32 2.59530 -0.00003 0.00009 -0.00012 -0.00002 2.59528 R33 2.77347 0.00003 -0.00009 0.00012 0.00004 2.77350 R34 2.62411 0.00004 -0.00013 0.00020 0.00006 2.62417 R35 2.04819 0.00000 -0.00002 -0.00001 -0.00003 2.04816 R36 2.62270 -0.00002 -0.00011 0.00003 -0.00008 2.62263 R37 2.04960 0.00000 -0.00004 0.00001 -0.00003 2.04957 R38 2.04230 0.00003 -0.00006 0.00017 0.00010 2.04240 R39 2.04317 0.00001 -0.00004 0.00002 -0.00002 2.04315 R40 2.65254 -0.00005 0.00004 -0.00025 -0.00021 2.65233 R41 2.65237 0.00003 -0.00020 0.00006 -0.00014 2.65223 R42 2.04316 0.00003 -0.00007 0.00015 0.00008 2.04324 R43 2.61881 -0.00005 0.00008 -0.00015 -0.00007 2.61874 R44 2.05082 0.00004 -0.00004 0.00019 0.00015 2.05097 R45 2.61979 -0.00002 0.00011 -0.00006 0.00005 2.61984 R46 2.04983 0.00000 0.00004 0.00003 0.00007 2.04990 R47 2.65194 0.00002 -0.00010 -0.00002 -0.00011 2.65183 R48 2.05073 0.00002 -0.00003 0.00008 0.00005 2.05078 R49 2.65032 -0.00003 -0.00002 -0.00015 -0.00016 2.65016 R50 2.05092 0.00002 -0.00006 0.00010 0.00004 2.05096 R51 2.69950 0.00004 0.00003 0.00020 0.00023 2.69973 A1 1.56204 0.00002 -0.00004 0.00009 0.00005 1.56209 A2 1.85951 0.00011 -0.00056 0.00110 0.00053 1.86004 A3 2.09115 0.00013 -0.00005 0.00037 0.00032 2.09147 A4 1.91274 -0.00007 0.00008 -0.00029 -0.00021 1.91254 A5 2.26693 -0.00006 -0.00011 0.00009 -0.00002 2.26692 A6 1.95492 0.00010 -0.00025 0.00062 0.00037 1.95529 A7 1.79068 0.00017 -0.00063 0.00124 0.00062 1.79130 A8 1.78991 0.00028 -0.00095 0.00190 0.00096 1.79086 A9 1.87947 -0.00000 -0.00056 0.00057 0.00001 1.87948 A10 1.90078 0.00002 -0.00041 0.00076 0.00035 1.90113 A11 1.93560 -0.00001 -0.00009 0.00028 0.00019 1.93578 A12 1.92219 -0.00000 0.00000 0.00015 0.00015 1.92234 A13 1.90956 0.00000 0.00058 -0.00072 -0.00014 1.90942 A14 1.91598 -0.00002 0.00046 -0.00100 -0.00054 1.91543 A15 1.94109 0.00003 0.00000 0.00001 0.00002 1.94110 A16 1.94615 0.00001 -0.00033 0.00046 0.00013 1.94628 A17 1.85749 -0.00001 0.00020 -0.00020 -0.00000 1.85749 A18 1.92588 -0.00001 -0.00018 0.00022 0.00004 1.92592 A19 1.90690 0.00000 0.00022 -0.00014 0.00008 1.90698 A20 1.88388 -0.00002 0.00012 -0.00040 -0.00028 1.88360 A21 1.91743 0.00002 -0.00005 0.00008 0.00003 1.91746 A22 1.90142 0.00002 0.00002 0.00034 0.00036 1.90178 A23 1.88291 -0.00004 -0.00006 -0.00020 -0.00027 1.88264 A24 1.89946 -0.00000 0.00000 0.00003 0.00004 1.89950 A25 1.95565 -0.00002 0.00017 -0.00066 -0.00049 1.95516 A26 1.90630 0.00002 -0.00008 0.00044 0.00036 1.90666 A27 2.14246 0.00001 0.00033 -0.00072 -0.00039 2.14207 A28 2.10619 -0.00004 -0.00023 0.00039 0.00015 2.10634 A29 2.03448 0.00003 -0.00009 0.00033 0.00024 2.03472 A30 1.92368 -0.00006 0.00020 -0.00084 -0.00063 1.92305 A31 1.92851 0.00002 -0.00003 0.00018 0.00015 1.92866 A32 1.92263 0.00002 -0.00001 0.00025 0.00024 1.92287 A33 1.89828 0.00002 -0.00008 0.00023 0.00015 1.89843 A34 1.89643 0.00001 -0.00008 0.00008 -0.00000 1.89643 A35 1.89362 -0.00001 -0.00001 0.00011 0.00010 1.89372 A36 1.98392 -0.00006 0.00020 -0.00040 -0.00020 1.98372 A37 2.12055 0.00009 -0.00020 0.00065 0.00046 2.12100 A38 2.17867 -0.00003 -0.00000 -0.00025 -0.00025 2.17842 A39 2.08185 0.00001 0.00026 -0.00043 -0.00017 2.08168 A40 2.04582 0.00002 -0.00023 0.00056 0.00033 2.04615 A41 2.15549 -0.00003 -0.00003 -0.00013 -0.00016 2.15532 A42 2.13219 -0.00001 0.00009 -0.00023 -0.00014 2.13205 A43 2.05842 -0.00005 0.00024 -0.00058 -0.00034 2.05808 A44 2.09256 0.00006 -0.00033 0.00081 0.00048 2.09304 A45 2.00231 -0.00001 0.00006 -0.00012 -0.00007 2.00224 A46 2.07494 -0.00001 -0.00010 -0.00013 -0.00023 2.07471 A47 2.20584 0.00002 0.00004 0.00027 0.00031 2.20614 A48 2.04843 0.00002 -0.00001 0.00009 0.00008 2.04851 A49 2.11116 0.00000 -0.00005 0.00010 0.00004 2.11120 A50 2.12359 -0.00002 0.00006 -0.00018 -0.00012 2.12347 A51 2.06622 0.00000 -0.00005 0.00012 0.00007 2.06630 A52 2.12216 0.00001 -0.00009 0.00016 0.00007 2.12224 A53 2.09480 -0.00001 0.00014 -0.00028 -0.00015 2.09465 A54 1.92704 -0.00012 0.00051 -0.00093 -0.00042 1.92662 A55 2.14103 0.00006 -0.00007 0.00042 0.00036 2.14138 A56 2.21508 0.00005 -0.00045 0.00051 0.00007 2.21514 A57 1.92157 -0.00005 0.00003 -0.00019 -0.00015 1.92142 A58 2.10890 0.00005 -0.00019 0.00042 0.00023 2.10913 A59 2.25264 0.00000 0.00016 -0.00024 -0.00008 2.25256 A60 2.06875 -0.00001 -0.00004 0.00001 -0.00003 2.06872 A61 2.08487 0.00002 -0.00004 0.00017 0.00013 2.08501 A62 2.12956 -0.00001 0.00009 -0.00018 -0.00010 2.12946 A63 2.12438 -0.00000 0.00018 0.00004 0.00023 2.12461 A64 2.08294 -0.00000 -0.00008 -0.00012 -0.00019 2.08274 A65 2.07587 0.00001 -0.00011 0.00007 -0.00004 2.07584 A66 2.00419 -0.00026 0.00097 -0.00192 -0.00095 2.00324 A67 2.12218 0.00012 -0.00045 0.00094 0.00049 2.12267 A68 2.15679 0.00013 -0.00052 0.00097 0.00045 2.15725 A69 2.10804 -0.00000 0.00006 -0.00003 0.00003 2.10806 A70 2.09964 -0.00001 0.00004 -0.00017 -0.00013 2.09952 A71 2.07543 0.00001 -0.00010 0.00020 0.00010 2.07553 A72 2.10869 -0.00003 0.00009 -0.00025 -0.00015 2.10854 A73 2.07403 -0.00001 0.00005 -0.00032 -0.00027 2.07376 A74 2.10046 0.00004 -0.00015 0.00057 0.00042 2.10088 A75 2.08917 0.00003 0.00000 0.00022 0.00022 2.08939 A76 2.10115 0.00000 -0.00003 0.00019 0.00016 2.10131 A77 2.09284 -0.00003 0.00003 -0.00041 -0.00038 2.09246 A78 2.08849 0.00003 -0.00001 0.00035 0.00034 2.08883 A79 2.10233 -0.00000 -0.00003 0.00004 0.00001 2.10234 A80 2.09236 -0.00003 0.00004 -0.00039 -0.00035 2.09201 A81 2.09609 -0.00004 -0.00004 -0.00036 -0.00040 2.09569 A82 2.09315 0.00002 0.00006 0.00009 0.00015 2.09330 A83 2.09394 0.00002 -0.00002 0.00027 0.00025 2.09420 A84 3.14164 0.00000 -0.00027 0.00191 0.00164 3.14328 A85 3.14124 -0.00000 -0.00005 0.00012 0.00007 3.14131 D1 0.00482 0.00001 0.00019 0.00032 0.00051 0.00533 D2 -3.12661 0.00000 0.00007 0.00028 0.00035 -3.12626 D3 -0.00437 -0.00000 -0.00054 0.00062 0.00007 -0.00430 D4 3.12533 0.00000 -0.00025 0.00018 -0.00007 3.12526 D5 -2.85046 -0.00002 0.00073 -0.00216 -0.00143 -2.85189 D6 -0.76632 -0.00001 0.00019 -0.00123 -0.00104 -0.76736 D7 1.34392 -0.00002 0.00043 -0.00180 -0.00137 1.34255 D8 3.00290 0.00001 0.00026 0.00044 0.00069 3.00359 D9 0.01338 0.00001 0.00079 -0.00067 0.00012 0.01350 D10 -1.01488 -0.00000 0.00151 -0.00013 0.00137 -1.01351 D11 1.06436 0.00002 0.00150 0.00016 0.00165 1.06601 D12 3.13184 0.00003 0.00137 0.00076 0.00213 3.13396 D13 1.93963 0.00000 0.00088 0.00120 0.00208 1.94171 D14 -2.26432 0.00003 0.00086 0.00149 0.00236 -2.26196 D15 -0.19684 0.00004 0.00074 0.00209 0.00283 -0.19401 D16 -0.02074 -0.00001 -0.00086 0.00084 -0.00002 -0.02076 D17 3.12988 0.00000 -0.00024 0.00008 -0.00016 3.12972 D18 -2.99019 -0.00003 -0.00027 -0.00044 -0.00071 -2.99090 D19 0.16043 -0.00002 0.00036 -0.00120 -0.00085 0.15958 D20 -0.00380 -0.00002 0.00023 -0.00117 -0.00094 -0.00474 D21 3.12724 -0.00001 0.00035 -0.00112 -0.00077 3.12647 D22 0.00031 0.00002 -0.00068 0.00169 0.00102 0.00132 D23 -3.12728 0.00001 -0.00023 0.00056 0.00033 -3.12695 D24 -0.00208 -0.00001 -0.00050 0.00033 -0.00017 -0.00225 D25 3.13221 -0.00000 -0.00022 0.00012 -0.00010 3.13210 D26 0.01797 0.00001 0.00050 -0.00057 -0.00007 0.01790 D27 -3.13313 -0.00000 -0.00015 0.00023 0.00008 -3.13305 D28 -0.00981 0.00000 0.00001 0.00014 0.00015 -0.00966 D29 3.13925 -0.00000 -0.00027 0.00035 0.00008 3.13934 D30 -0.93772 0.00002 0.00407 0.00023 0.00430 -0.93342 D31 1.22002 0.00004 0.00359 0.00086 0.00446 1.22447 D32 -3.01292 0.00001 0.00369 0.00051 0.00419 -3.00873 D33 -3.00818 -0.00000 0.00490 -0.00111 0.00379 -3.00440 D34 -0.85045 0.00001 0.00442 -0.00048 0.00394 -0.84650 D35 1.19980 -0.00001 0.00451 -0.00083 0.00368 1.20348 D36 1.16753 0.00002 0.00396 0.00049 0.00445 1.17199 D37 -2.95791 0.00003 0.00348 0.00112 0.00461 -2.95331 D38 -0.90767 0.00001 0.00358 0.00077 0.00435 -0.90332 D39 1.23484 0.00005 0.00192 0.00029 0.00220 1.23704 D40 -0.84561 0.00001 0.00192 -0.00019 0.00173 -0.84388 D41 -2.95560 0.00000 0.00191 -0.00035 0.00157 -2.95404 D42 -2.99100 0.00006 0.00099 0.00152 0.00251 -2.98848 D43 1.21175 0.00002 0.00100 0.00104 0.00204 1.21379 D44 -0.89825 0.00002 0.00099 0.00089 0.00188 -0.89637 D45 -0.88739 0.00005 0.00201 0.00008 0.00209 -0.88530 D46 -2.96783 0.00002 0.00201 -0.00040 0.00162 -2.96621 D47 1.20536 0.00001 0.00201 -0.00055 0.00146 1.20681 D48 -3.05445 -0.00005 -0.00216 -0.00053 -0.00269 -3.05715 D49 0.07564 -0.00003 -0.00202 -0.00023 -0.00225 0.07340 D50 1.15803 -0.00004 -0.00178 -0.00095 -0.00273 1.15529 D51 -1.99506 -0.00003 -0.00164 -0.00065 -0.00229 -1.99735 D52 -0.95322 -0.00003 -0.00243 -0.00006 -0.00249 -0.95571 D53 2.17688 -0.00002 -0.00229 0.00024 -0.00205 2.17483 D54 1.11609 0.00001 -0.00115 0.00064 -0.00051 1.11558 D55 -0.98249 0.00001 -0.00117 0.00078 -0.00039 -0.98288 D56 -3.07458 -0.00000 -0.00113 0.00036 -0.00076 -3.07535 D57 -1.05316 -0.00002 -0.00059 -0.00013 -0.00072 -1.05388 D58 3.13145 -0.00001 -0.00061 0.00001 -0.00060 3.13085 D59 1.03935 -0.00003 -0.00057 -0.00040 -0.00097 1.03838 D60 -3.12175 0.00001 -0.00077 0.00031 -0.00045 -3.12220 D61 1.06286 0.00001 -0.00079 0.00045 -0.00033 1.06252 D62 -1.02924 -0.00000 -0.00075 0.00004 -0.00070 -1.02995 D63 1.88438 -0.00003 -0.00068 -0.00204 -0.00272 1.88167 D64 -1.24587 -0.00004 -0.00081 -0.00209 -0.00290 -1.24877 D65 -2.23247 0.00000 -0.00104 -0.00153 -0.00257 -2.23505 D66 0.92046 -0.00001 -0.00117 -0.00158 -0.00276 0.91771 D67 -0.14986 -0.00001 -0.00081 -0.00181 -0.00262 -0.15248 D68 3.00308 -0.00002 -0.00094 -0.00186 -0.00281 3.00027 D69 -0.00659 -0.00003 -0.00024 -0.00023 -0.00048 -0.00707 D70 3.12626 0.00001 -0.00015 0.00046 0.00031 3.12657 D71 -3.13713 -0.00004 -0.00038 -0.00052 -0.00090 -3.13803 D72 -0.00428 -0.00000 -0.00028 0.00017 -0.00012 -0.00439 D73 -3.12834 -0.00001 0.00028 -0.00071 -0.00043 -3.12877 D74 0.01977 -0.00002 0.00035 -0.00075 -0.00039 0.01937 D75 0.00244 0.00000 0.00042 -0.00043 -0.00002 0.00243 D76 -3.13263 -0.00000 0.00049 -0.00047 0.00002 -3.13262 D77 3.13583 0.00004 0.00007 0.00081 0.00088 3.13671 D78 -0.00317 0.00003 0.00004 0.00063 0.00067 -0.00250 D79 0.00281 0.00000 -0.00002 0.00013 0.00011 0.00292 D80 -3.13619 -0.00001 -0.00005 -0.00004 -0.00010 -3.13628 D81 0.00069 0.00000 -0.00024 0.00039 0.00014 0.00083 D82 -3.14071 -0.00001 -0.00004 -0.00012 -0.00016 -3.14088 D83 3.13564 0.00001 -0.00032 0.00042 0.00011 3.13575 D84 -0.00576 0.00000 -0.00011 -0.00009 -0.00020 -0.00596 D85 0.00331 -0.00001 0.00081 -0.00142 -0.00061 0.00270 D86 -3.12513 -0.00001 0.00048 -0.00094 -0.00046 -3.12558 D87 3.12967 0.00000 0.00032 -0.00019 0.00013 3.12980 D88 0.00123 0.00000 -0.00001 0.00029 0.00029 0.00152 D89 -2.95837 -0.00002 -0.00039 -0.00107 -0.00146 -2.95983 D90 0.18486 -0.00001 -0.00070 -0.00031 -0.00101 0.18385 D91 0.19903 -0.00003 0.00012 -0.00235 -0.00223 0.19680 D92 -2.94093 -0.00002 -0.00019 -0.00159 -0.00178 -2.94271 D93 -3.14099 0.00000 -0.00015 0.00039 0.00024 -3.14075 D94 0.00063 0.00000 0.00022 -0.00018 0.00003 0.00066 D95 -0.00202 0.00001 -0.00012 0.00057 0.00045 -0.00157 D96 3.13960 0.00001 0.00025 -0.00001 0.00024 3.13984 D97 3.13932 -0.00001 0.00028 -0.00065 -0.00037 3.13895 D98 -0.00230 -0.00000 -0.00009 -0.00007 -0.00015 -0.00245 D99 -0.00246 -0.00000 0.00008 -0.00014 -0.00006 -0.00252 D100 3.13911 0.00000 -0.00029 0.00044 0.00015 3.13926 D101 -3.13151 0.00001 -0.00029 0.00054 0.00026 -3.13125 D102 0.02316 0.00000 -0.00022 0.00049 0.00027 0.02342 D103 0.00846 -0.00000 0.00002 -0.00021 -0.00019 0.00827 D104 -3.12006 -0.00001 0.00008 -0.00027 -0.00018 -3.12025 D105 3.13336 -0.00001 0.00027 -0.00058 -0.00031 3.13306 D106 -0.00456 -0.00001 0.00022 -0.00057 -0.00035 -0.00491 D107 -0.00664 0.00000 -0.00002 0.00016 0.00013 -0.00651 D108 3.13862 0.00000 -0.00008 0.00017 0.00009 3.13871 D109 -0.00463 0.00000 -0.00003 0.00017 0.00014 -0.00449 D110 -3.13955 -0.00000 0.00007 -0.00008 -0.00001 -3.13955 D111 3.12407 0.00000 -0.00009 0.00022 0.00013 3.12420 D112 -0.01085 0.00000 0.00001 -0.00003 -0.00002 -0.01086 D113 0.00103 -0.00000 0.00004 -0.00006 -0.00003 0.00101 D114 -3.13831 0.00000 -0.00008 0.00010 0.00002 -3.13829 D115 3.13890 -0.00000 0.00009 -0.00008 0.00001 3.13892 D116 -0.00044 0.00000 -0.00003 0.00009 0.00006 -0.00038 D117 -0.00111 -0.00000 0.00004 -0.00007 -0.00003 -0.00115 D118 -3.13976 -0.00000 0.00019 -0.00030 -0.00011 -3.13987 D119 3.13383 0.00000 -0.00006 0.00018 0.00012 3.13395 D120 -0.00481 0.00000 0.00009 -0.00005 0.00004 -0.00477 D121 0.00290 -0.00000 -0.00004 0.00002 -0.00002 0.00288 D122 3.14154 0.00000 -0.00019 0.00024 0.00005 -3.14159 D123 -3.14092 -0.00000 0.00007 -0.00015 -0.00007 -3.14100 D124 -0.00228 0.00000 -0.00007 0.00008 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000277 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.020905 0.000006 NO RMS Displacement 0.005281 0.000004 NO Predicted change in Energy=-2.193397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760204 -1.637815 2.625837 2 9 0 -3.557799 -1.012658 1.754369 3 9 0 -6.956652 -0.903602 -1.469966 4 8 0 -0.770973 0.270824 -1.209717 5 7 0 -2.133580 1.986608 0.758722 6 7 0 1.555636 -1.069924 0.257415 7 7 0 -1.850912 2.696082 -0.355628 8 7 0 -3.723408 3.483941 0.623481 9 7 0 8.610821 0.938035 -1.740693 10 6 0 -1.497018 -0.217749 -0.105104 11 6 0 -0.873806 -1.584256 0.303389 12 6 0 -1.376861 0.793979 1.062678 13 6 0 -2.971847 -0.418730 -0.465936 14 6 0 -0.803240 -2.539212 -0.889501 15 6 0 0.488396 -1.408432 0.913276 16 6 0 -3.932603 -0.800297 0.471205 17 6 0 -3.420603 -0.210484 -1.771150 18 6 0 2.654724 -0.966315 1.078410 19 6 0 -5.273728 -0.969870 0.165842 20 6 0 -4.756225 -0.369584 -2.129663 21 6 0 -3.256746 2.458219 1.318793 22 6 0 2.410285 -1.237714 2.402314 23 6 0 -5.662372 -0.746916 -1.148541 24 6 0 3.941746 -0.572292 0.493271 25 6 0 -2.832999 3.582628 -0.391255 26 6 0 5.139338 -0.654385 1.220593 27 6 0 3.980295 -0.098066 -0.827120 28 6 0 6.342103 -0.265534 0.652673 29 6 0 5.177699 0.291951 -1.406865 30 6 0 6.366269 0.211248 -0.666913 31 6 0 7.603870 0.611421 -1.257846 32 1 0 -1.532826 -2.009010 1.067585 33 1 0 -0.325673 1.063155 1.189331 34 1 0 -1.757892 0.385738 1.997395 35 1 0 -0.134055 -2.139299 -1.652740 36 1 0 -1.794854 -2.677501 -1.328493 37 1 0 -0.426268 -3.514253 -0.570013 38 1 0 -0.984223 1.220906 -1.285049 39 1 0 -2.690531 0.078449 -2.519036 40 1 0 -5.986442 -1.262863 0.928011 41 1 0 -5.094875 -0.205979 -3.146950 42 1 0 -3.682591 2.035879 2.217902 43 1 0 3.093213 -1.213431 3.240159 44 1 0 -2.898263 4.325149 -1.174499 45 1 0 5.137834 -1.036516 2.236420 46 1 0 3.053963 -0.037974 -1.388375 47 1 0 7.264648 -0.333429 1.220134 48 1 0 5.200418 0.660695 -2.427372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449205 0.000000 3 F 8.767242 4.686196 0.000000 4 O 4.549602 4.266091 6.301558 0.000000 5 N 4.999655 3.466311 6.048337 2.945398 0.000000 6 N 2.562154 5.328355 8.687379 3.059933 4.817055 7 N 5.872795 4.595684 6.345712 2.788837 1.350937 8 N 7.095392 4.639584 5.838401 4.733034 2.188115 9 N 9.345254 12.809995 15.678365 9.420465 11.081008 10 C 3.817025 2.887271 5.669289 1.409261 2.451652 11 C 2.840180 3.104172 6.372526 2.396120 3.813847 12 C 3.595014 2.915281 6.358470 2.409268 1.444777 13 C 4.997343 2.371887 4.137855 2.423333 2.826328 14 C 3.951515 4.111935 6.393484 2.828406 4.996948 15 C 1.749103 4.151598 7.833482 2.985467 4.292429 16 C 5.231282 1.353546 3.594953 3.737473 3.329563 17 C 6.232970 3.618231 3.615905 2.750892 3.589414 18 C 2.536661 6.249360 9.943676 4.301330 5.634697 19 C 6.550272 2.338731 2.347870 4.868911 4.353481 20 C 7.392846 4.115273 2.358444 4.139886 4.557705 21 C 5.884024 3.511032 5.724362 4.166189 1.340745 22 C 1.712545 6.007371 10.141286 5.044091 5.808989 23 C 7.502607 3.595377 1.342768 4.996531 4.854089 24 C 3.975599 7.617576 11.078770 5.081410 6.597577 25 C 7.019043 5.123055 6.188246 3.986211 2.087801 26 C 4.703048 8.720864 12.394119 6.457104 7.751356 27 C 4.966158 8.020189 10.985397 4.780900 6.651333 28 C 6.077346 9.988993 13.482196 7.372383 8.770439 29 C 6.284978 9.381062 12.193269 5.951975 7.811302 30 C 6.759379 10.288230 13.393581 7.158100 8.799532 31 C 8.183998 11.674499 14.640666 8.381904 10.038707 32 H 2.797128 2.359005 6.089251 3.311219 4.052316 33 H 3.246216 3.882642 7.410120 2.565446 2.075264 34 H 3.290974 2.292212 6.380603 3.357496 2.058698 35 H 4.399705 4.959812 6.936007 2.531922 5.180382 36 H 4.821410 3.922208 5.459935 3.123309 5.121046 37 H 3.891298 4.633273 7.090227 3.854199 5.911001 38 H 5.148820 4.566199 6.341738 0.976630 2.466642 39 H 6.428285 4.494960 4.501640 2.331529 3.833401 40 H 6.967097 2.577553 2.611640 5.841507 5.043042 41 H 8.346087 5.199641 2.600993 4.761968 5.369449 42 H 5.779348 3.086100 5.741114 4.831305 2.128631 43 H 2.449576 6.817905 11.103200 6.077527 6.611894 44 H 7.961399 6.124169 6.625531 4.578663 3.129035 45 H 4.435860 8.709017 12.650358 6.964122 8.012262 46 H 4.892313 7.385272 10.048303 3.841538 5.968213 47 H 6.781241 10.856893 14.484720 8.416680 9.691346 48 H 7.108697 9.848524 12.294633 6.106733 8.105354 6 7 8 9 10 6 N 0.000000 7 N 5.114997 0.000000 8 N 6.981404 2.255132 0.000000 9 N 7.602629 10.698457 12.814217 0.000000 10 C 3.190035 2.945915 4.380657 10.304339 0.000000 11 C 2.483715 4.439632 5.823170 10.024888 1.556471 12 C 3.566808 2.419569 3.596537 10.374653 1.549757 13 C 4.630917 3.312208 4.120985 11.731326 1.531572 14 C 3.006413 5.365718 6.862570 10.071759 2.546722 15 C 1.297591 4.891780 6.462089 8.861334 2.529169 16 C 5.499016 4.152320 4.292045 12.855030 2.569741 17 C 5.442120 3.593850 4.413018 12.086157 2.544787 18 C 1.375777 5.980833 7.790526 6.859226 4.381554 19 C 6.830711 5.042500 4.738075 14.144104 3.860393 20 C 6.784409 4.581086 4.847285 13.436483 3.839833 21 C 6.060803 2.199236 1.324137 12.349517 3.504986 22 C 2.314987 6.421743 7.942321 7.768207 4.753366 23 C 7.360753 5.197132 4.979940 14.384497 4.326540 24 C 2.448833 6.705056 8.673210 5.391841 5.483057 25 C 6.428618 1.323529 1.353609 11.822685 4.038514 26 C 3.734073 7.910354 9.799518 4.832826 6.781545 27 C 2.828374 6.483251 8.618704 4.832172 5.525993 28 C 4.869655 8.770024 10.741226 3.510536 7.875807 29 C 4.212348 7.502420 9.671650 3.509301 6.819548 30 C 5.063395 8.590305 10.685374 2.592149 7.894995 31 C 6.457869 9.723822 11.836300 1.163515 9.211000 32 H 3.328191 4.925912 5.930294 10.930008 2.141284 33 H 2.992961 2.716561 4.210106 9.405403 2.165254 34 H 4.015713 3.298948 3.917876 11.035785 2.202896 35 H 2.765377 5.292543 7.048792 9.270953 2.818723 36 H 4.040445 5.461227 6.744842 11.023615 2.763289 37 H 3.253818 6.375252 7.827534 10.142108 3.497083 38 H 3.752064 1.947079 4.033231 9.610020 1.930016 39 H 5.201670 3.498185 4.747592 11.360689 2.709109 40 H 7.574290 5.867162 5.267468 15.001534 4.723824 41 H 7.520997 5.170758 5.450926 13.825065 4.711426 42 H 6.397542 3.227069 2.154235 12.961625 3.905371 43 H 3.358793 7.256607 8.682086 7.738326 5.766488 44 H 7.141037 2.102702 2.149705 12.010501 4.872886 45 H 4.092642 8.336280 10.077585 5.637191 7.083388 46 H 2.453270 5.709591 7.898368 5.652910 4.731864 47 H 5.836272 9.734187 11.647562 3.492176 8.862079 48 H 4.846396 7.626019 9.844445 3.489885 7.142846 11 12 13 14 15 11 C 0.000000 12 C 2.546681 0.000000 13 C 2.520335 2.520180 0.000000 14 C 1.529675 3.905151 3.062467 0.000000 15 C 1.502821 2.890003 3.854221 2.489376 0.000000 16 C 3.162119 3.069752 1.395306 3.829916 4.484472 17 C 3.560497 3.635438 1.395827 3.612599 4.890961 18 C 3.665110 4.399154 5.860303 4.278340 2.217140 19 C 4.444739 4.370475 2.449807 4.854054 5.826926 20 C 4.740078 4.792183 2.440165 4.676684 6.151807 21 C 4.801151 2.523739 3.397538 5.989204 5.398289 22 C 3.912906 4.501652 6.153449 4.780866 2.437218 23 C 5.073421 5.062554 2.795099 5.185614 6.520786 24 C 4.924395 5.520733 6.981506 5.319372 3.577871 25 C 5.569350 3.465664 4.004463 6.468778 6.135482 26 C 6.153359 6.677091 8.288018 6.581740 4.721683 27 C 5.200876 5.750322 6.968900 5.370782 4.115750 28 C 7.343730 7.802120 9.382133 7.655314 5.969926 29 C 6.562457 7.022317 8.234411 6.637378 5.501265 30 C 7.522234 7.955320 9.361500 7.682215 6.298392 31 C 8.895474 9.277483 10.655240 8.985637 7.708667 32 H 1.094860 2.807329 2.636562 2.154900 2.114201 33 H 2.845018 1.092471 3.455160 4.186485 2.616802 34 H 2.744474 1.088825 2.861617 4.219106 3.072486 35 H 2.163734 4.185950 3.524475 1.090996 2.739717 36 H 2.169459 4.235987 2.689119 1.093223 3.442281 37 H 2.165182 4.704271 4.009123 1.093109 2.733358 38 H 3.225564 2.418317 2.703702 3.785195 3.730236 39 H 3.745819 3.881545 2.131090 3.615162 4.908886 40 H 5.160668 5.049453 3.426869 5.638971 6.476491 41 H 5.623336 5.704780 3.426419 5.381280 7.007442 42 H 4.965884 2.862386 3.705840 6.235228 5.564392 43 H 4.949683 5.362152 7.152037 5.830448 3.498210 44 H 6.419007 4.448460 4.797069 7.182604 6.978698 45 H 6.338489 6.868015 8.570374 6.879378 4.848330 46 H 4.547574 5.131473 6.107885 4.624185 3.709163 47 H 8.284892 8.716164 10.374775 8.625941 6.867852 48 H 7.028020 7.447067 8.473388 6.974838 6.135500 16 17 18 19 20 16 C 0.000000 17 C 2.374486 0.000000 18 C 6.617336 6.752842 0.000000 19 C 1.385863 2.786159 7.980798 0.000000 20 C 2.761952 1.392023 8.097529 2.428476 0.000000 21 C 3.434110 4.086144 6.835985 4.141172 4.704971 22 C 6.644753 7.243774 1.373364 8.007347 8.523574 23 C 2.370343 2.387662 8.612870 1.388653 1.387833 24 C 7.877680 7.711206 1.467674 9.229856 9.087109 25 C 4.600326 4.078858 7.277904 5.195455 4.726610 26 C 9.104010 9.078556 2.508152 10.471102 10.451195 27 C 8.049394 7.461711 2.478314 9.347886 8.837258 28 C 10.290213 10.059244 3.777448 11.647344 11.442250 29 C 9.365776 8.620670 3.758355 10.644150 9.982129 30 C 10.410826 9.857995 4.267127 11.729367 11.233293 31 C 11.750438 11.066979 5.695735 13.052199 12.429577 32 H 2.752378 3.854454 4.315426 3.985887 4.827049 33 H 4.122876 4.468243 3.607466 5.446464 5.718238 34 H 2.909519 4.161973 4.705715 4.189673 5.156851 35 H 4.553355 3.812578 4.075826 5.575935 4.972303 36 H 3.366420 2.987504 5.340420 4.153505 3.839019 37 H 4.554567 4.617755 4.324558 5.523879 5.574044 38 H 3.982793 2.867250 4.859198 5.030352 4.179836 39 H 3.355068 1.084353 6.527242 3.870459 2.149287 40 H 2.154273 3.869949 8.647561 1.083839 3.414784 41 H 3.846444 2.167033 8.859349 3.404425 1.084585 42 H 3.340262 4.585556 7.104447 3.972051 5.083332 43 H 7.563060 8.279427 2.219571 8.917199 9.547812 44 H 5.481642 4.604433 7.994427 5.956222 5.138568 45 H 9.243626 9.486295 2.740758 10.615666 10.835122 46 H 7.269889 6.488165 2.665753 8.522586 7.852293 47 H 11.231977 11.096734 4.655323 12.598709 12.478935 48 H 9.692694 8.689740 4.627983 10.912893 10.014232 21 22 23 24 25 21 C 0.000000 22 C 6.851947 0.000000 23 C 4.706130 8.832737 0.000000 24 C 7.853902 2.536258 9.745005 0.000000 25 C 2.090006 7.650604 5.227216 7.996431 0.000000 26 C 8.955009 3.030589 11.058856 1.403554 9.171068 27 C 7.969586 3.767356 9.669817 1.403498 7.756189 28 C 10.000023 4.411980 12.148396 2.425124 10.004031 29 C 9.124790 4.950586 10.892801 2.425905 8.719593 30 C 10.079401 5.212432 12.076351 2.799692 9.801465 31 C 11.313829 6.617356 13.336049 4.228326 10.886105 32 H 4.794908 4.233737 4.853581 5.689019 5.923266 33 H 3.248716 3.775022 6.101013 4.622775 3.890074 34 H 2.646175 4.491464 5.140504 5.972109 4.132990 35 H 6.302252 4.871342 5.723220 4.865493 6.451054 36 H 5.959939 5.803025 4.326342 6.376465 6.414466 37 H 6.873836 4.697169 5.950599 5.372640 7.496001 38 H 3.670872 5.582485 5.077011 5.535625 3.129628 39 H 4.551136 7.209042 3.375104 7.313313 4.102075 40 H 4.631458 8.525211 2.164091 9.961667 5.929878 41 H 5.515390 9.390752 2.146695 9.749149 5.202258 42 H 1.080792 6.919072 4.795458 8.240596 3.149911 43 H 7.582522 1.081186 9.805029 2.945583 8.444485 44 H 3.135355 8.480549 5.776402 8.576253 1.081235 45 H 9.139157 2.739986 11.321938 2.164417 9.579945 46 H 7.306490 4.027781 8.748407 2.148079 6.982788 47 H 10.885898 5.077413 13.148743 3.409848 10.949637 48 H 9.422763 5.891915 11.028009 3.410962 8.787448 26 27 28 29 30 26 C 0.000000 27 C 2.417850 0.000000 28 C 1.385778 2.792126 0.000000 29 C 2.792948 1.386360 2.430705 0.000000 30 C 2.411920 2.411267 1.403286 1.402405 0.000000 31 C 3.717371 3.717417 2.451773 2.451647 1.428635 32 H 6.810007 6.134829 8.076284 7.513220 8.386521 33 H 5.728635 4.894473 6.820018 6.133685 6.996675 34 H 7.018337 6.413949 8.236647 7.726591 8.551665 35 H 6.186249 4.666493 7.125064 5.846893 6.982201 36 H 7.659886 6.344857 8.715083 7.578937 8.682539 37 H 6.508540 5.581599 7.606575 6.825831 7.747730 38 H 6.876988 5.157114 7.722650 6.232742 7.445215 39 H 8.707968 6.884305 9.579485 7.949311 9.245194 40 H 11.146248 10.186908 12.371884 11.511175 12.542179 41 H 11.136230 9.367602 12.051770 10.430801 11.733818 42 H 9.276776 8.517377 10.403890 9.730620 10.612776 43 H 2.928789 4.309722 4.260150 5.310940 5.292241 44 H 9.753731 8.185357 10.478421 9.030052 10.149550 45 H 1.085325 3.406738 2.133760 3.878136 3.390473 46 H 3.396390 1.084763 3.876793 2.149290 3.399116 47 H 2.149408 3.877321 1.085224 3.412855 2.159792 48 H 3.878248 2.150633 3.412920 1.085321 2.158802 31 32 33 34 35 31 C 0.000000 32 H 9.785372 0.000000 33 H 8.310860 3.303065 0.000000 34 H 9.914137 2.578763 1.778514 0.000000 35 H 8.221793 3.061650 4.286000 4.726113 0.000000 36 H 9.957812 2.501345 4.742408 4.521762 1.775683 37 H 9.054139 2.484342 4.904903 4.855382 1.774312 38 H 8.609736 4.033387 2.565371 3.474264 3.485536 39 H 10.385054 4.308319 4.507126 4.621946 3.493486 40 H 13.891994 4.517844 6.125599 4.662843 6.455916 41 H 12.864486 5.805292 6.569575 6.160346 5.529930 42 H 11.895130 4.722907 3.643220 2.544810 6.708658 43 H 6.626324 5.172355 4.591026 5.256902 5.934049 44 H 11.139727 6.856598 4.779803 5.184624 7.046890 45 H 4.583332 6.841756 5.946000 7.044926 6.643380 46 H 4.597870 5.563754 4.390785 5.898892 3.827390 47 H 2.673611 8.956919 7.717796 9.084469 8.139740 48 H 2.673350 8.042302 6.616660 8.250590 6.074259 36 37 38 39 40 36 H 0.000000 37 H 1.774394 0.000000 38 H 3.982033 4.821237 0.000000 39 H 3.132872 4.672588 2.395708 0.000000 40 H 4.966128 6.182909 6.007408 4.954219 0.000000 41 H 4.506145 6.275441 4.732879 2.501209 4.303161 42 H 6.193256 7.012851 4.496225 5.220565 4.225310 43 H 6.849035 5.674323 6.559648 8.263714 9.369557 44 H 7.090722 8.242111 3.648575 4.459305 6.721851 45 H 7.966405 6.706302 7.414599 9.227177 11.203245 46 H 5.521025 4.986607 4.231123 5.855865 9.412488 47 H 9.698699 8.513076 8.759896 10.642209 13.286858 48 H 7.828468 7.248419 6.314152 7.912931 11.836575 41 42 43 44 45 41 H 0.000000 42 H 5.983486 0.000000 43 H 10.433355 7.583834 0.000000 44 H 5.408031 4.167051 9.277007 0.000000 45 H 11.592187 9.340228 2.284571 10.245032 0.000000 46 H 8.338128 7.917529 4.775622 7.383196 4.298691 47 H 13.108985 11.245053 4.717603 11.433345 2.459778 48 H 10.356736 10.118179 6.330368 8.977001 4.963406 46 47 48 46 H 0.000000 47 H 4.962004 0.000000 48 H 2.484939 4.307392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867928 0.0628621 0.0601923 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6035995317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5493140992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000382 -0.000379 0.000697 Rot= 1.000000 0.000056 -0.000018 0.000027 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1602 1399. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278610 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016355 0.000011179 0.000009669 2 9 -0.000067124 0.000001829 0.000009921 3 9 0.000011175 -0.000001628 0.000003409 4 8 0.000058369 0.000045660 0.000039969 5 7 -0.000017057 0.000035971 -0.000132703 6 7 -0.000040196 0.000065491 -0.000036722 7 7 0.000089062 -0.000057855 -0.000041840 8 7 -0.000074040 0.000044665 0.000062806 9 7 0.000079191 0.000004015 0.000030583 10 6 0.000004448 0.000036720 0.000000455 11 6 0.000011099 -0.000069514 0.000043433 12 6 0.000045568 0.000069504 0.000030537 13 6 -0.000008521 -0.000030102 -0.000042516 14 6 -0.000005520 -0.000011042 -0.000023265 15 6 -0.000023642 -0.000047107 0.000010902 16 6 -0.000069990 -0.000040835 0.000012820 17 6 -0.000028038 0.000006991 -0.000033466 18 6 0.000009569 -0.000052547 0.000021694 19 6 0.000050650 -0.000001858 0.000066678 20 6 0.000011366 0.000011282 -0.000008721 21 6 -0.000016987 0.000037019 0.000020133 22 6 -0.000001315 0.000011258 -0.000021733 23 6 -0.000014919 0.000016982 -0.000020207 24 6 0.000008485 -0.000011683 0.000038789 25 6 0.000024277 -0.000088683 0.000091010 26 6 0.000043862 -0.000010525 0.000058881 27 6 0.000039200 0.000038612 -0.000121330 28 6 0.000009739 -0.000029571 0.000073551 29 6 -0.000043224 0.000013204 -0.000064919 30 6 0.000047153 -0.000001081 0.000032168 31 6 -0.000175704 -0.000003878 -0.000076511 32 1 0.000073536 0.000002111 -0.000038431 33 1 -0.000013817 0.000018624 0.000029752 34 1 0.000006870 0.000007984 -0.000033429 35 1 -0.000003671 -0.000016326 -0.000013527 36 1 0.000006893 0.000010222 0.000008043 37 1 -0.000014933 0.000015182 0.000005259 38 1 -0.000034207 -0.000025188 0.000027928 39 1 -0.000016061 -0.000000497 -0.000002097 40 1 -0.000013234 -0.000004963 0.000007760 41 1 -0.000005762 0.000002920 -0.000014820 42 1 0.000004126 0.000004919 -0.000010623 43 1 0.000007941 -0.000009505 0.000010704 44 1 0.000006727 -0.000018132 0.000007245 45 1 0.000009157 0.000013926 -0.000016036 46 1 0.000036737 0.000010030 -0.000002304 47 1 -0.000006448 -0.000009322 0.000018421 48 1 -0.000017144 0.000005538 -0.000017319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175704 RMS 0.000039804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156323 RMS 0.000034243 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.08D-06 DEPred=-2.19D-06 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.85D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00355 0.00452 0.00504 0.00665 0.00907 Eigenvalues --- 0.00973 0.01179 0.01305 0.01505 0.01683 Eigenvalues --- 0.01695 0.01751 0.01777 0.01790 0.01982 Eigenvalues --- 0.02048 0.02062 0.02121 0.02126 0.02131 Eigenvalues --- 0.02166 0.02169 0.02175 0.02190 0.02197 Eigenvalues --- 0.02202 0.02216 0.02220 0.02235 0.02245 Eigenvalues --- 0.02256 0.02270 0.02441 0.02483 0.02546 Eigenvalues --- 0.02579 0.02609 0.02698 0.03968 0.04892 Eigenvalues --- 0.05057 0.05468 0.05622 0.05667 0.05733 Eigenvalues --- 0.05954 0.06425 0.07383 0.09105 0.12671 Eigenvalues --- 0.14036 0.15856 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16020 0.16073 0.16152 0.16874 Eigenvalues --- 0.17182 0.18645 0.19718 0.21862 0.22236 Eigenvalues --- 0.22488 0.22658 0.23323 0.23604 0.23906 Eigenvalues --- 0.24109 0.24463 0.24532 0.24887 0.24992 Eigenvalues --- 0.24999 0.25000 0.25137 0.25284 0.27283 Eigenvalues --- 0.27465 0.27702 0.28674 0.29247 0.29471 Eigenvalues --- 0.30124 0.32196 0.32752 0.34166 0.34409 Eigenvalues --- 0.34451 0.34494 0.34625 0.34801 0.35247 Eigenvalues --- 0.35331 0.35345 0.35392 0.35436 0.35495 Eigenvalues --- 0.35563 0.35752 0.35880 0.35893 0.36066 Eigenvalues --- 0.36626 0.39360 0.41144 0.41561 0.42211 Eigenvalues --- 0.42782 0.42895 0.44609 0.45257 0.46187 Eigenvalues --- 0.46481 0.46637 0.47339 0.47378 0.47619 Eigenvalues --- 0.47711 0.47975 0.48952 0.50836 0.51869 Eigenvalues --- 0.52612 0.52993 0.55267 0.56188 0.60133 Eigenvalues --- 0.62151 0.65143 1.25725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.11284400D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14500 0.30611 -0.13549 -0.24372 -0.03601 RFO-DIIS coefs: -0.01173 -0.02415 Iteration 1 RMS(Cart)= 0.00381586 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000552 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 3.30533 0.00000 -0.00025 0.00013 -0.00012 3.30521 R2 3.23624 -0.00001 0.00005 -0.00002 0.00003 3.23627 R3 2.55783 -0.00001 -0.00007 0.00002 -0.00005 2.55778 R4 2.53746 -0.00001 0.00010 -0.00007 0.00003 2.53750 R5 2.66312 -0.00003 0.00006 -0.00006 0.00000 2.66312 R6 1.84556 -0.00002 0.00006 -0.00003 0.00002 1.84559 R7 2.55290 -0.00008 -0.00003 0.00002 -0.00002 2.55289 R8 2.73023 -0.00003 0.00015 -0.00016 -0.00000 2.73023 R9 2.53364 0.00005 -0.00007 0.00005 -0.00002 2.53362 R10 2.45209 0.00004 0.00002 0.00001 0.00004 2.45213 R11 2.59984 0.00005 -0.00019 0.00016 -0.00002 2.59982 R12 2.50111 0.00000 0.00004 -0.00004 0.00000 2.50111 R13 2.50226 -0.00005 -0.00002 0.00002 -0.00001 2.50225 R14 2.55795 0.00004 -0.00016 0.00014 -0.00002 2.55793 R15 2.19872 0.00006 -0.00006 0.00005 -0.00001 2.19872 R16 2.94130 0.00008 -0.00044 0.00047 0.00003 2.94133 R17 2.92862 0.00004 -0.00007 0.00005 -0.00002 2.92860 R18 2.89425 0.00016 -0.00036 0.00054 0.00018 2.89443 R19 2.89067 0.00002 -0.00013 0.00020 0.00007 2.89073 R20 2.83992 -0.00001 0.00006 -0.00002 0.00005 2.83997 R21 2.06898 -0.00007 0.00016 -0.00021 -0.00004 2.06894 R22 2.06447 -0.00001 0.00001 -0.00001 -0.00000 2.06447 R23 2.05758 -0.00004 0.00008 -0.00011 -0.00003 2.05755 R24 2.63675 0.00013 -0.00004 0.00021 0.00017 2.63692 R25 2.63773 0.00006 -0.00024 0.00023 -0.00002 2.63771 R26 2.06168 0.00000 -0.00005 0.00003 -0.00002 2.06166 R27 2.06589 -0.00001 0.00007 -0.00008 -0.00001 2.06588 R28 2.06568 -0.00002 0.00004 -0.00005 -0.00002 2.06566 R29 2.61890 -0.00004 0.00005 -0.00008 -0.00003 2.61887 R30 2.63054 -0.00001 0.00010 -0.00006 0.00003 2.63058 R31 2.04913 -0.00001 0.00002 -0.00002 -0.00000 2.04912 R32 2.59528 -0.00000 0.00006 -0.00005 0.00001 2.59529 R33 2.77350 0.00004 -0.00006 0.00012 0.00006 2.77356 R34 2.62417 0.00003 -0.00007 0.00009 0.00003 2.62420 R35 2.04816 0.00001 -0.00004 0.00005 0.00001 2.04817 R36 2.62263 0.00000 -0.00011 0.00005 -0.00006 2.62257 R37 2.04957 0.00002 -0.00006 0.00007 0.00001 2.04958 R38 2.04240 -0.00002 0.00002 -0.00002 0.00000 2.04240 R39 2.04315 0.00001 -0.00005 0.00006 0.00001 2.04316 R40 2.65233 0.00004 -0.00010 0.00012 0.00002 2.65235 R41 2.65223 0.00012 -0.00027 0.00036 0.00009 2.65232 R42 2.04324 -0.00002 0.00000 -0.00001 -0.00000 2.04323 R43 2.61874 -0.00004 0.00004 -0.00010 -0.00006 2.61868 R44 2.05097 -0.00002 0.00005 -0.00005 0.00001 2.05097 R45 2.61984 -0.00006 0.00013 -0.00017 -0.00004 2.61980 R46 2.04990 -0.00003 0.00008 -0.00010 -0.00003 2.04988 R47 2.65183 0.00009 -0.00017 0.00024 0.00007 2.65190 R48 2.05078 0.00001 -0.00001 0.00002 0.00002 2.05079 R49 2.65016 0.00004 -0.00011 0.00011 -0.00000 2.65016 R50 2.05096 0.00002 -0.00003 0.00006 0.00003 2.05099 R51 2.69973 -0.00007 0.00017 -0.00020 -0.00003 2.69970 A1 1.56209 0.00000 -0.00001 0.00005 0.00005 1.56214 A2 1.86004 -0.00008 -0.00012 -0.00009 -0.00021 1.85983 A3 2.09147 -0.00007 0.00016 -0.00014 0.00002 2.09149 A4 1.91254 0.00007 -0.00008 0.00019 0.00011 1.91265 A5 2.26692 0.00000 -0.00001 -0.00003 -0.00004 2.26688 A6 1.95529 -0.00002 0.00001 0.00002 0.00003 1.95532 A7 1.79130 -0.00010 -0.00001 -0.00009 -0.00010 1.79120 A8 1.79086 -0.00008 -0.00009 0.00010 0.00001 1.79087 A9 1.87948 -0.00001 -0.00034 0.00004 -0.00030 1.87918 A10 1.90113 -0.00007 0.00016 -0.00052 -0.00037 1.90077 A11 1.93578 0.00001 0.00012 -0.00013 -0.00001 1.93578 A12 1.92234 0.00005 0.00032 0.00001 0.00033 1.92267 A13 1.90942 -0.00001 -0.00007 0.00040 0.00033 1.90975 A14 1.91543 0.00003 -0.00019 0.00019 0.00000 1.91544 A15 1.94110 -0.00001 -0.00035 0.00034 -0.00001 1.94109 A16 1.94628 -0.00001 0.00010 -0.00008 0.00001 1.94630 A17 1.85749 0.00002 0.00018 0.00006 0.00024 1.85773 A18 1.92592 0.00001 -0.00003 0.00002 -0.00001 1.92591 A19 1.90698 -0.00002 -0.00003 -0.00011 -0.00014 1.90684 A20 1.88360 -0.00000 0.00015 -0.00025 -0.00010 1.88350 A21 1.91746 -0.00005 0.00020 -0.00036 -0.00015 1.91730 A22 1.90178 -0.00001 0.00012 -0.00016 -0.00004 1.90173 A23 1.88264 0.00003 -0.00017 0.00015 -0.00002 1.88262 A24 1.89950 0.00003 -0.00001 0.00020 0.00019 1.89969 A25 1.95516 0.00001 -0.00027 0.00020 -0.00007 1.95509 A26 1.90666 -0.00001 0.00014 -0.00004 0.00010 1.90675 A27 2.14207 0.00012 -0.00033 0.00042 0.00009 2.14216 A28 2.10634 -0.00007 0.00018 -0.00025 -0.00007 2.10627 A29 2.03472 -0.00005 0.00016 -0.00018 -0.00002 2.03470 A30 1.92305 0.00004 -0.00017 0.00024 0.00007 1.92312 A31 1.92866 -0.00002 -0.00005 0.00002 -0.00004 1.92862 A32 1.92287 -0.00002 0.00012 -0.00013 -0.00001 1.92285 A33 1.89843 -0.00001 0.00002 -0.00002 0.00000 1.89844 A34 1.89643 -0.00000 0.00000 -0.00001 -0.00001 1.89642 A35 1.89372 0.00001 0.00008 -0.00009 -0.00001 1.89371 A36 1.98372 0.00000 0.00005 -0.00008 -0.00003 1.98369 A37 2.12100 0.00002 0.00015 0.00002 0.00016 2.12117 A38 2.17842 -0.00003 -0.00020 0.00007 -0.00013 2.17829 A39 2.08168 0.00008 -0.00013 0.00028 0.00015 2.08184 A40 2.04615 -0.00009 0.00024 -0.00035 -0.00010 2.04605 A41 2.15532 0.00000 -0.00011 0.00006 -0.00005 2.15527 A42 2.13205 0.00003 -0.00008 0.00012 0.00004 2.13209 A43 2.05808 -0.00000 0.00005 -0.00002 0.00002 2.05810 A44 2.09304 -0.00003 0.00003 -0.00010 -0.00007 2.09297 A45 2.00224 -0.00000 -0.00001 0.00000 -0.00001 2.00224 A46 2.07471 0.00006 -0.00018 0.00026 0.00008 2.07479 A47 2.20614 -0.00005 0.00020 -0.00026 -0.00007 2.20608 A48 2.04851 0.00001 0.00000 0.00002 0.00002 2.04853 A49 2.11120 0.00000 -0.00002 0.00003 0.00000 2.11121 A50 2.12347 -0.00001 0.00002 -0.00005 -0.00003 2.12344 A51 2.06630 -0.00001 0.00000 -0.00004 -0.00004 2.06626 A52 2.12224 0.00000 -0.00004 0.00003 -0.00001 2.12223 A53 2.09465 0.00000 0.00003 0.00001 0.00004 2.09469 A54 1.92662 0.00001 0.00012 -0.00020 -0.00008 1.92654 A55 2.14138 -0.00000 0.00015 -0.00001 0.00014 2.14152 A56 2.21514 -0.00001 -0.00027 0.00020 -0.00007 2.21508 A57 1.92142 0.00001 -0.00004 0.00000 -0.00004 1.92138 A58 2.10913 -0.00001 -0.00003 0.00003 -0.00001 2.10913 A59 2.25256 -0.00000 0.00007 -0.00002 0.00005 2.25261 A60 2.06872 -0.00001 -0.00006 0.00002 -0.00004 2.06868 A61 2.08501 -0.00001 0.00003 -0.00003 0.00000 2.08501 A62 2.12946 0.00001 0.00003 0.00001 0.00004 2.12950 A63 2.12461 -0.00007 0.00027 -0.00035 -0.00008 2.12452 A64 2.08274 0.00005 -0.00014 0.00022 0.00008 2.08282 A65 2.07584 0.00002 -0.00012 0.00013 0.00001 2.07584 A66 2.00324 0.00011 0.00007 -0.00001 0.00005 2.00329 A67 2.12267 -0.00006 0.00002 -0.00009 -0.00007 2.12261 A68 2.15725 -0.00004 -0.00009 0.00010 0.00001 2.15726 A69 2.10806 -0.00002 0.00008 -0.00009 -0.00002 2.10805 A70 2.09952 0.00002 -0.00005 0.00009 0.00004 2.09956 A71 2.07553 -0.00000 -0.00002 -0.00000 -0.00002 2.07551 A72 2.10854 0.00000 -0.00000 0.00001 0.00001 2.10854 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-0.00003 -0.00228 D25 3.13210 0.00000 0.00005 0.00001 0.00006 3.13216 D26 0.01790 0.00001 -0.00036 0.00054 0.00018 0.01808 D27 -3.13305 -0.00000 0.00007 -0.00026 -0.00018 -3.13323 D28 -0.00966 -0.00001 0.00004 -0.00013 -0.00009 -0.00975 D29 3.13934 -0.00001 0.00028 -0.00046 -0.00018 3.13915 D30 -0.93342 -0.00004 -0.00257 -0.00033 -0.00290 -0.93632 D31 1.22447 -0.00004 -0.00280 -0.00011 -0.00291 1.22156 D32 -3.00873 -0.00003 -0.00246 -0.00042 -0.00288 -3.01160 D33 -3.00440 0.00001 -0.00275 0.00027 -0.00248 -3.00687 D34 -0.84650 0.00002 -0.00297 0.00049 -0.00248 -0.84899 D35 1.20348 0.00003 -0.00263 0.00018 -0.00245 1.20103 D36 1.17199 -0.00004 -0.00267 -0.00023 -0.00290 1.16909 D37 -2.95331 -0.00004 -0.00290 -0.00001 -0.00290 -2.95621 D38 -0.90332 -0.00003 -0.00256 -0.00031 -0.00287 -0.90619 D39 1.23704 -0.00002 -0.00109 -0.00009 -0.00119 1.23585 D40 -0.84388 0.00001 -0.00135 0.00019 -0.00116 -0.84504 D41 -2.95404 -0.00001 -0.00135 -0.00002 -0.00137 -2.95540 D42 -2.98848 -0.00004 -0.00122 -0.00035 -0.00157 -2.99006 D43 1.21379 -0.00002 -0.00148 -0.00007 -0.00155 1.21224 D44 -0.89637 -0.00003 -0.00148 -0.00028 -0.00175 -0.89813 D45 -0.88530 -0.00001 -0.00123 0.00028 -0.00095 -0.88625 D46 -2.96621 0.00002 -0.00149 0.00056 -0.00092 -2.96714 D47 1.20681 0.00001 -0.00148 0.00035 -0.00113 1.20568 D48 -3.05715 0.00002 0.00006 0.00027 0.00033 -3.05682 D49 0.07340 0.00002 0.00029 -0.00026 0.00003 0.07343 D50 1.15529 0.00003 0.00044 0.00005 0.00049 1.15578 D51 -1.99735 0.00003 0.00068 -0.00049 0.00019 -1.99716 D52 -0.95571 -0.00004 0.00021 -0.00034 -0.00013 -0.95584 D53 2.17483 -0.00004 0.00044 -0.00087 -0.00043 2.17441 D54 1.11558 -0.00000 -0.00033 0.00030 -0.00003 1.11555 D55 -0.98288 -0.00001 -0.00022 0.00017 -0.00005 -0.98293 D56 -3.07535 0.00000 -0.00036 0.00036 -0.00001 -3.07535 D57 -1.05388 0.00000 -0.00019 0.00015 -0.00003 -1.05391 D58 3.13085 -0.00000 -0.00007 0.00001 -0.00006 3.13079 D59 1.03838 0.00001 -0.00022 0.00020 -0.00001 1.03837 D60 -3.12220 0.00001 -0.00033 0.00051 0.00017 -3.12203 D61 1.06252 0.00000 -0.00022 0.00037 0.00015 1.06267 D62 -1.02995 0.00002 -0.00036 0.00056 0.00020 -1.02975 D63 1.88167 0.00001 -0.00130 -0.00001 -0.00131 1.88036 D64 -1.24877 0.00001 -0.00053 -0.00077 -0.00130 -1.25007 D65 -2.23505 -0.00000 -0.00170 0.00038 -0.00132 -2.23636 D66 0.91771 0.00000 -0.00093 -0.00038 -0.00131 0.91640 D67 -0.15248 -0.00002 -0.00166 0.00011 -0.00155 -0.15403 D68 3.00027 -0.00001 -0.00089 -0.00065 -0.00154 2.99873 D69 -0.00707 0.00000 -0.00024 0.00008 -0.00016 -0.00723 D70 3.12657 -0.00001 -0.00002 -0.00028 -0.00030 3.12627 D71 -3.13803 0.00001 -0.00047 0.00059 0.00012 -3.13791 D72 -0.00439 -0.00000 -0.00024 0.00023 -0.00002 -0.00441 D73 -3.12877 0.00001 0.00004 0.00020 0.00024 -3.12853 D74 0.01937 0.00001 0.00014 0.00016 0.00029 0.01967 D75 0.00243 0.00000 0.00026 -0.00029 -0.00003 0.00239 D76 -3.13262 -0.00000 0.00036 -0.00034 0.00002 -3.13260 D77 3.13671 -0.00001 0.00026 -0.00037 -0.00011 3.13660 D78 -0.00250 -0.00001 0.00020 -0.00031 -0.00011 -0.00261 D79 0.00292 0.00000 0.00005 -0.00002 0.00003 0.00294 D80 -3.13628 0.00000 -0.00002 0.00004 0.00002 -3.13627 D81 0.00083 0.00000 -0.00008 0.00015 0.00007 0.00091 D82 -3.14088 0.00000 -0.00011 0.00013 0.00002 -3.14086 D83 3.13575 0.00000 -0.00018 0.00020 0.00002 3.13577 D84 -0.00596 0.00000 -0.00021 0.00018 -0.00003 -0.00600 D85 0.00270 0.00001 -0.00033 0.00049 0.00016 0.00286 D86 -3.12558 0.00000 0.00004 -0.00012 -0.00008 -3.12566 D87 3.12980 0.00001 -0.00002 0.00026 0.00024 3.13004 D88 0.00152 -0.00000 0.00035 -0.00035 -0.00000 0.00151 D89 -2.95983 -0.00002 -0.00073 -0.00075 -0.00148 -2.96131 D90 0.18385 -0.00002 -0.00077 -0.00060 -0.00138 0.18247 D91 0.19680 -0.00001 -0.00105 -0.00051 -0.00156 0.19524 D92 -2.94271 -0.00001 -0.00109 -0.00036 -0.00145 -2.94417 D93 -3.14075 -0.00000 0.00004 -0.00003 0.00001 -3.14074 D94 0.00066 0.00000 0.00015 -0.00014 0.00001 0.00067 D95 -0.00157 -0.00000 0.00011 -0.00009 0.00002 -0.00155 D96 3.13984 -0.00000 0.00022 -0.00019 0.00002 3.13986 D97 3.13895 0.00000 -0.00002 -0.00004 -0.00006 3.13889 D98 -0.00245 -0.00000 -0.00013 0.00007 -0.00006 -0.00251 D99 -0.00252 0.00000 0.00001 -0.00001 -0.00001 -0.00253 D100 3.13926 -0.00000 -0.00010 0.00010 -0.00001 3.13925 D101 -3.13125 -0.00000 -0.00008 0.00005 -0.00003 -3.13128 D102 0.02342 -0.00000 -0.00001 -0.00012 -0.00013 0.02329 D103 0.00827 -0.00000 -0.00004 -0.00010 -0.00013 0.00814 D104 -3.12025 -0.00000 0.00003 -0.00026 -0.00023 -3.12048 D105 3.13306 0.00000 0.00005 -0.00003 0.00002 3.13308 D106 -0.00491 0.00000 -0.00001 0.00002 0.00001 -0.00490 D107 -0.00651 0.00000 0.00001 0.00011 0.00012 -0.00639 D108 3.13871 0.00000 -0.00005 0.00016 0.00011 3.13882 D109 -0.00449 0.00000 0.00003 0.00003 0.00006 -0.00443 D110 -3.13955 -0.00000 0.00004 -0.00006 -0.00002 -3.13957 D111 3.12420 0.00000 -0.00003 0.00019 0.00016 3.12436 D112 -0.01086 0.00000 -0.00003 0.00011 0.00008 -0.01078 D113 0.00101 -0.00000 0.00002 -0.00006 -0.00004 0.00097 D114 -3.13829 0.00000 -0.00004 0.00003 -0.00001 -3.13830 D115 3.13892 -0.00000 0.00008 -0.00011 -0.00003 3.13889 D116 -0.00038 -0.00000 0.00002 -0.00002 0.00000 -0.00038 D117 -0.00115 0.00000 -0.00000 0.00002 0.00002 -0.00113 D118 -3.13987 -0.00000 0.00007 -0.00009 -0.00002 -3.13988 D119 3.13395 0.00000 -0.00000 0.00010 0.00010 3.13405 D120 -0.00477 0.00000 0.00007 -0.00001 0.00007 -0.00470 D121 0.00288 -0.00000 -0.00003 -0.00000 -0.00003 0.00285 D122 -3.14159 0.00000 -0.00010 0.00011 0.00001 -3.14158 D123 -3.14100 -0.00000 0.00004 -0.00010 -0.00006 -3.14106 D124 -0.00228 -0.00000 -0.00004 0.00001 -0.00003 -0.00230 Item Value Threshold Converged? Maximum Force 0.000156 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.015596 0.000006 NO RMS Displacement 0.003815 0.000004 NO Predicted change in Energy=-1.046634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.634746 2.627627 2 9 0 -3.561953 -1.015739 1.752857 3 9 0 -6.954185 -0.904849 -1.478219 4 8 0 -0.769844 0.273545 -1.204285 5 7 0 -2.136577 1.986473 0.761961 6 7 0 1.555939 -1.069290 0.258170 7 7 0 -1.852161 2.695763 -0.352051 8 7 0 -3.725156 3.484886 0.625155 9 7 0 8.613132 0.932830 -1.742223 10 6 0 -1.497598 -0.217087 -0.101709 11 6 0 -0.873467 -1.583402 0.306084 12 6 0 -1.380543 0.793729 1.067163 13 6 0 -2.971640 -0.418894 -0.465683 14 6 0 -0.803278 -2.538092 -0.887086 15 6 0 0.489098 -1.407089 0.915082 16 6 0 -3.934097 -0.802160 0.469150 17 6 0 -3.417945 -0.209361 -1.771522 18 6 0 2.655640 -0.965149 1.078255 19 6 0 -5.274487 -0.972111 0.160857 20 6 0 -4.752760 -0.368843 -2.132923 21 6 0 -3.260071 2.458696 1.320829 22 6 0 2.412070 -1.235108 2.402617 23 6 0 -5.660612 -0.747818 -1.154056 24 6 0 3.942448 -0.572186 0.491852 25 6 0 -2.833588 3.583003 -0.388604 26 6 0 5.140189 -0.652300 1.219168 27 6 0 3.980646 -0.100937 -0.829665 28 6 0 6.342739 -0.264564 0.650111 29 6 0 5.177842 0.287953 -1.410547 30 6 0 6.366557 0.209157 -0.670623 31 6 0 7.603904 0.608213 -1.262805 32 1 0 -1.531615 -2.008832 1.070621 33 1 0 -0.329758 1.062997 1.196917 34 1 0 -1.764179 0.384748 2.000473 35 1 0 -0.134842 -2.137757 -1.650744 36 1 0 -1.795146 -2.676761 -1.325365 37 1 0 -0.425633 -3.513014 -0.568056 38 1 0 -0.984615 1.223329 -1.279199 39 1 0 -2.686588 0.080873 -2.517644 40 1 0 -5.988597 -1.266412 0.921223 41 1 0 -5.089453 -0.204229 -3.150703 42 1 0 -3.687191 2.036726 2.219506 43 1 0 3.095582 -1.210235 3.239976 44 1 0 -2.897499 4.325577 -1.171908 45 1 0 5.138967 -1.031917 2.235941 46 1 0 3.054224 -0.042262 -1.390893 47 1 0 7.265383 -0.330913 1.217611 48 1 0 5.200256 0.654377 -2.431911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454830 0.000000 3 F 8.771045 4.686085 0.000000 4 O 4.546632 4.266475 6.301565 0.000000 5 N 4.999606 3.467975 6.048760 2.944182 0.000000 6 N 2.562089 5.331958 8.687019 3.057981 4.819354 7 N 5.870772 4.596659 6.345338 2.786549 1.350929 8 N 7.096172 4.642626 5.841283 4.732170 2.188044 9 N 9.344908 12.815818 15.677632 9.421480 11.087712 10 C 3.816425 2.887701 5.669404 1.409262 2.451510 11 C 2.840275 3.105374 6.373327 2.395872 3.814090 12 C 3.594899 2.915973 6.358429 2.408946 1.444775 13 C 4.998740 2.372048 4.137880 2.423408 2.826700 14 C 3.952156 4.110613 6.391446 2.829670 4.996872 15 C 1.749041 4.155241 7.834705 2.983485 4.293469 16 C 5.235088 1.353518 3.594958 3.737649 3.330660 17 C 6.233515 3.618319 3.615900 2.750889 3.589168 18 C 2.536640 6.254287 9.944242 4.298639 5.637150 19 C 6.554692 2.338620 2.347867 4.868992 4.354426 20 C 7.394500 4.115311 2.358434 4.139885 4.557662 21 C 5.885708 3.514183 5.726656 4.165611 1.340733 22 C 1.712559 6.013256 10.143801 5.040868 5.810381 23 C 7.505900 3.595316 1.342785 4.996530 4.854513 24 C 3.975601 7.622525 11.078287 5.079157 6.601079 25 C 7.017925 5.124919 6.189297 3.984581 2.087710 26 C 4.702865 8.726064 12.394095 6.454364 7.753934 27 C 4.966357 8.024779 10.983508 4.779931 6.656649 28 C 6.077162 9.994159 13.481393 7.370019 8.773738 29 C 6.285119 9.385668 12.190712 5.951280 7.817001 30 C 6.759347 10.293149 13.391617 7.156617 8.804229 31 C 8.183954 11.679375 14.638092 8.380638 10.043717 32 H 2.797350 2.360921 6.092589 3.311304 4.052618 33 H 3.242965 3.882949 7.410250 2.565674 2.075232 34 H 3.294478 2.292306 6.379696 3.357312 2.058668 35 H 4.400218 4.958680 6.932047 2.533165 5.180479 36 H 4.821957 3.918679 5.456988 3.125733 5.120475 37 H 3.892416 4.632442 7.088929 3.855035 5.911060 38 H 5.146142 4.566121 6.340703 0.976642 2.464902 39 H 6.427313 4.495108 4.501604 2.331510 3.832705 40 H 6.972726 2.577412 2.611591 5.841629 5.044272 41 H 8.347199 5.199683 2.601018 4.761915 5.369133 42 H 5.782918 3.090468 5.744500 4.831363 2.128700 43 H 2.449589 6.824377 11.106415 6.074091 6.613244 44 H 7.959542 6.125798 6.626303 4.576781 3.128939 45 H 4.435550 8.714335 12.651303 6.960851 8.013541 46 H 4.892699 7.389493 10.045892 3.841621 5.974526 47 H 6.780950 10.862167 14.484233 8.414025 9.694057 48 H 7.108906 9.852810 12.291101 6.106898 8.111993 6 7 8 9 10 6 N 0.000000 7 N 5.114993 0.000000 8 N 6.983206 2.255162 0.000000 9 N 7.603554 10.703405 12.819938 0.000000 10 C 3.190588 2.945010 4.381204 10.307301 0.000000 11 C 2.483671 4.438721 5.824215 10.026093 1.556486 12 C 3.570468 2.419572 3.596513 10.381982 1.549746 13 C 4.630977 3.311681 4.122767 11.733015 1.531666 14 C 3.005810 5.364668 6.862981 10.072106 2.546755 15 C 1.297610 4.890860 6.463390 8.862078 2.529215 16 C 5.500579 4.152626 4.294969 12.858201 2.569965 17 C 5.440464 3.592537 4.414284 12.085208 2.544812 18 C 1.375764 5.980663 7.792475 6.859237 4.381928 19 C 6.831811 5.042687 4.741395 14.146253 3.860556 20 C 6.782893 4.580043 4.849143 13.434808 3.839914 21 C 6.063818 2.199304 1.324134 12.356517 3.505673 22 C 2.314975 6.420561 7.943755 7.767421 4.753264 23 C 7.360458 5.196707 4.982707 14.384376 4.326638 24 C 2.448906 6.705905 8.675814 5.391795 5.483840 25 C 6.428849 1.323529 1.353598 11.827219 4.038300 26 C 3.734200 7.910198 9.801199 4.831543 6.781913 27 C 2.828480 6.486238 8.622877 4.833359 5.527619 28 C 4.869769 8.770647 10.743440 3.508803 7.876444 29 C 4.212471 7.505926 9.676148 3.510995 6.821263 30 C 5.063509 8.592557 10.688878 2.592128 7.896219 31 C 6.457961 9.726485 11.840069 1.163511 9.212307 32 H 3.328033 4.925441 5.932200 10.930753 2.141463 33 H 2.997290 2.717156 4.209653 9.414392 2.165386 34 H 4.021571 3.298924 3.917625 11.045214 2.202825 35 H 2.764835 5.291380 7.048701 9.271673 2.818791 36 H 4.039965 5.460275 6.745025 11.024299 2.763307 37 H 3.252855 6.374210 7.828231 10.141177 3.497102 38 H 3.751537 1.944300 4.031348 9.613300 1.929879 39 H 5.198755 3.496242 4.747959 11.358291 2.709099 40 H 7.576181 5.867722 5.271210 15.004702 4.724039 41 H 7.518643 5.169378 5.452337 13.821634 4.711470 42 H 6.401921 3.227161 2.154196 12.969650 3.906665 43 H 3.358799 7.255319 8.683543 7.736821 5.766325 44 H 7.140226 2.102662 2.149701 12.013768 4.872458 45 H 4.092807 8.334817 10.078136 5.635232 7.083259 46 H 2.453376 5.713894 7.903494 5.654706 4.734093 47 H 5.836392 9.734178 11.649174 3.489139 8.862471 48 H 4.846505 7.630837 9.849894 3.492982 7.144966 11 12 13 14 15 11 C 0.000000 12 C 2.546982 0.000000 13 C 2.520720 2.520250 0.000000 14 C 1.529710 3.905554 3.061106 0.000000 15 C 1.502847 2.891761 3.854834 2.489420 0.000000 16 C 3.162971 3.070036 1.395396 3.828167 4.486585 17 C 3.560730 3.635289 1.395818 3.611329 4.890539 18 C 3.665117 4.402789 5.860752 4.277947 2.217170 19 C 4.445643 4.370627 2.449839 4.852030 5.828977 20 C 4.740551 4.792074 2.440202 4.675058 6.151859 21 C 4.802514 2.523705 3.399315 5.989876 5.400481 22 C 3.912993 4.503724 6.154484 4.781043 2.437244 23 C 5.074146 5.062526 2.795107 5.183633 6.521879 24 C 4.924439 5.525481 6.981760 5.318662 3.577962 25 C 5.569237 3.465638 4.005019 6.468264 6.135214 26 C 6.153433 6.680873 8.288243 6.581589 4.721740 27 C 5.200966 5.756799 6.969064 5.369260 4.115955 28 C 7.343795 7.806600 9.382242 7.654898 5.969982 29 C 6.562556 7.029032 8.234468 6.635837 5.501458 30 C 7.522312 7.961105 9.361536 7.681195 6.298511 31 C 8.895528 9.283505 10.655162 8.984493 7.708768 32 H 1.094837 2.806631 2.638523 2.154811 2.114135 33 H 2.844755 1.092470 3.455398 4.187497 2.617495 34 H 2.745530 1.088810 2.861070 4.219516 3.076688 35 H 2.163805 4.187171 3.522255 1.090985 2.739825 36 H 2.169459 4.235609 2.687220 1.093216 3.442302 37 H 2.165197 4.704660 4.008267 1.093100 2.733378 38 H 3.225402 2.418002 2.703141 3.786149 3.729048 39 H 3.745751 3.881334 2.131094 3.614492 4.907404 40 H 5.161727 5.049716 3.426926 5.636904 6.479225 41 H 5.623702 5.704588 3.426448 5.379793 7.006976 42 H 4.968255 2.862439 3.708412 6.236732 5.568013 43 H 4.949781 5.364018 7.153272 5.830690 3.498234 44 H 6.418504 4.448432 4.797317 7.181701 6.977680 45 H 6.338601 6.870447 8.570677 6.879836 4.848372 46 H 4.547703 5.138879 6.108101 4.622046 3.709467 47 H 8.284956 8.720062 10.374866 8.625814 6.867875 48 H 7.028114 7.454520 8.473361 6.972859 6.135716 16 17 18 19 20 16 C 0.000000 17 C 2.374539 0.000000 18 C 6.619835 6.751361 0.000000 19 C 1.385847 2.786149 7.983018 0.000000 20 C 2.762021 1.392041 8.096397 2.428489 0.000000 21 C 3.436983 4.087308 6.839385 4.144134 4.706538 22 C 6.648276 7.243249 1.373368 8.011105 8.523868 23 C 2.370359 2.387626 8.613390 1.388667 1.387803 24 C 7.879934 7.709077 1.467706 9.231543 9.085011 25 C 4.601795 4.078720 7.277979 5.197015 4.726834 26 C 9.106463 9.076457 2.508130 10.473194 10.449274 27 C 8.051198 7.459088 2.478439 9.348667 8.834175 28 C 10.292479 10.056754 3.777410 11.649031 11.439679 29 C 9.367446 8.617725 3.758445 10.644636 9.978481 30 C 10.412748 9.855131 4.267139 11.730331 11.229943 31 C 11.752204 11.063831 5.695731 13.052862 12.425735 32 H 2.754949 3.856697 4.315372 3.988929 4.829911 33 H 4.123071 4.468492 3.611102 5.446598 5.718474 34 H 2.908994 4.161232 4.712484 4.188975 5.156014 35 H 4.551056 3.809470 4.075443 5.572843 4.968573 36 H 3.362963 2.986736 5.340085 4.149759 3.837462 37 H 4.553443 4.616966 4.323911 5.522579 5.573028 38 H 3.982308 2.866370 4.857827 5.029585 4.178849 39 H 3.355140 1.084350 6.524113 3.870447 2.149261 40 H 2.154267 3.869946 8.650910 1.083846 3.414781 41 H 3.846518 2.167050 8.857175 3.404454 1.084590 42 H 3.344247 4.587560 7.109515 3.976261 5.085847 43 H 7.567060 8.279063 2.219607 8.921644 9.548427 44 H 5.482818 4.603918 7.993270 5.957503 5.138397 45 H 9.246342 9.484572 2.740732 10.618361 10.833878 46 H 7.271440 6.485504 2.665949 8.522909 7.848966 47 H 11.234350 11.094286 4.655255 12.600643 12.476509 48 H 9.694022 8.686515 4.628088 10.912752 10.009941 21 22 23 24 25 21 C 0.000000 22 C 6.854753 0.000000 23 C 4.708438 8.834906 0.000000 24 C 7.858100 2.536246 9.744671 0.000000 25 C 2.090003 7.649969 5.228192 7.997216 0.000000 26 C 8.958405 3.030322 11.058871 1.403564 9.170815 27 C 7.975232 3.767548 9.668378 1.403546 7.758849 28 C 10.003998 4.411733 12.147797 2.425093 10.004383 29 C 9.130768 4.950700 10.890854 2.425935 8.722657 30 C 10.084556 5.212358 12.074862 2.799670 9.803318 31 C 11.319249 6.617273 13.334093 4.228289 10.888289 32 H 4.796767 4.233853 4.856744 5.688962 5.923942 33 H 3.248086 3.775264 6.101158 4.628465 3.890176 34 H 2.645916 4.497411 5.139644 5.979737 4.132815 35 H 6.302752 4.871475 5.719507 4.864773 6.450063 36 H 5.959972 5.803179 4.323424 6.375852 6.414088 37 H 6.874827 4.697480 5.949345 5.371406 7.495592 38 H 3.669329 5.580067 5.076025 5.535020 3.127286 39 H 4.551571 7.206739 3.375043 7.309423 4.101138 40 H 4.634757 8.530340 2.164093 9.964534 5.931825 41 H 5.516557 9.390150 2.146697 9.745708 5.202042 42 H 1.080792 6.923829 4.798854 8.246369 3.149897 43 H 7.585414 1.081193 9.807766 2.945586 8.443742 44 H 3.135353 8.478795 5.777062 8.575608 1.081233 45 H 9.141425 2.739533 11.322708 2.164453 9.578484 46 H 7.312903 4.028147 8.746557 2.148137 6.986663 47 H 10.889341 5.077052 13.148382 3.409815 10.949332 48 H 9.429516 5.892096 11.025313 3.411001 8.791735 26 27 28 29 30 26 C 0.000000 27 C 2.417903 0.000000 28 C 1.385745 2.792130 0.000000 29 C 2.793008 1.386340 2.430755 0.000000 30 C 2.411928 2.411229 1.403324 1.402405 0.000000 31 C 3.717388 3.717325 2.451842 2.451565 1.428620 32 H 6.809935 6.134833 8.076184 7.513204 8.386449 33 H 5.732632 4.903199 6.825220 6.142738 7.004098 34 H 7.025398 6.422506 8.244222 7.735379 8.560050 35 H 6.186189 4.664767 7.124734 5.845201 6.981177 36 H 7.659763 6.343529 8.714722 7.577556 8.681625 37 H 6.508167 5.579069 7.605736 6.823201 7.745897 38 H 6.875541 5.158448 7.721799 6.234426 7.445713 39 H 8.704008 6.879996 9.575110 7.944672 9.240529 40 H 11.149699 10.188706 12.374936 11.512713 12.544365 41 H 11.132930 9.362937 12.047607 10.425342 11.728677 42 H 9.281928 8.524246 10.409535 9.737778 10.619355 43 H 2.928375 4.309972 4.259780 5.311096 5.292139 44 H 9.751971 8.186576 10.477172 9.031639 10.149824 45 H 1.085328 3.406812 2.133718 3.878201 3.390480 46 H 3.396442 1.084748 3.876783 2.149229 3.399052 47 H 2.149358 3.877334 1.085233 3.412922 2.159859 48 H 3.878323 2.150614 3.413001 1.085335 2.158845 31 32 33 34 35 31 C 0.000000 32 H 9.785270 0.000000 33 H 8.318657 3.300991 0.000000 34 H 9.922696 2.578359 1.778563 0.000000 35 H 8.220647 3.061605 4.288588 4.727489 0.000000 36 H 9.956762 2.501266 4.742896 4.520508 1.775671 37 H 9.052108 2.484155 4.905527 4.856088 1.774290 38 H 8.610534 4.033328 2.566261 3.473786 3.486698 39 H 10.380122 4.310044 4.507457 4.621315 3.490736 40 H 13.893893 4.520862 6.125733 4.662275 6.452960 41 H 12.858676 5.808131 6.569806 6.159460 5.525991 42 H 11.901931 4.725778 3.642278 2.544599 6.710017 43 H 6.626218 5.172505 4.590712 5.262853 5.934229 44 H 11.140310 6.857063 4.780068 5.184452 7.045299 45 H 4.583357 6.841711 5.947705 7.050945 6.643965 46 H 4.597729 5.563845 4.401101 5.907682 3.824757 47 H 2.673765 8.956796 7.722019 9.091646 8.139747 48 H 2.673287 8.042295 6.626947 8.259666 6.072026 36 37 38 39 40 36 H 0.000000 37 H 1.774373 0.000000 38 H 3.983691 4.821943 0.000000 39 H 3.133806 4.672133 2.394924 0.000000 40 H 4.961982 6.181564 6.006705 4.954214 0.000000 41 H 4.505300 6.274499 4.731822 2.501162 4.303170 42 H 6.193780 7.014832 4.495161 5.221796 4.229980 43 H 6.849253 5.674756 6.556919 8.261394 9.375610 44 H 7.090237 8.241253 3.646173 4.457914 6.723572 45 H 7.966828 6.706939 7.412193 9.223567 11.207415 46 H 5.519173 4.983231 4.233960 5.851636 9.413662 47 H 9.698604 8.512703 8.758550 10.637830 13.290259 48 H 7.826658 7.245118 6.317047 7.908133 11.837371 41 42 43 44 45 41 H 0.000000 42 H 5.985596 0.000000 43 H 10.433007 7.588816 0.000000 44 H 5.407350 4.167030 9.275072 0.000000 45 H 11.589719 9.344405 2.283705 10.242117 0.000000 46 H 8.333225 7.924888 4.776068 7.385727 4.298779 47 H 13.104968 11.250261 4.717034 11.431398 2.459683 48 H 10.350458 10.125872 6.330619 8.979920 4.963485 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.484850 4.307500 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866509 0.0628364 0.0601895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4056784951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3514027840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000207 -0.000121 -0.000414 Rot= 1.000000 0.000007 0.000013 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 759. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278666 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015643 0.000004331 0.000041851 2 9 -0.000020577 -0.000008982 0.000000263 3 9 0.000018613 -0.000000900 0.000003185 4 8 0.000030635 -0.000058170 0.000011242 5 7 -0.000026303 -0.000036537 -0.000099905 6 7 -0.000027762 0.000030904 -0.000034974 7 7 0.000034691 0.000012813 0.000033455 8 7 -0.000087168 0.000043399 0.000025264 9 7 0.000004031 0.000044832 -0.000129736 10 6 0.000050792 0.000051869 -0.000053415 11 6 -0.000013917 -0.000062930 0.000059199 12 6 0.000039439 0.000011718 0.000032459 13 6 -0.000013226 -0.000029646 0.000047612 14 6 -0.000003199 0.000002345 -0.000010062 15 6 -0.000016096 0.000002738 -0.000039971 16 6 -0.000028289 -0.000010331 -0.000018397 17 6 -0.000036448 -0.000001891 -0.000045023 18 6 0.000019920 -0.000033418 0.000019193 19 6 0.000037908 -0.000003928 0.000046518 20 6 0.000033516 0.000018166 -0.000009523 21 6 0.000019298 0.000075755 0.000015391 22 6 -0.000016226 0.000001968 -0.000021397 23 6 -0.000042282 0.000004432 -0.000005146 24 6 -0.000016853 0.000004344 0.000018067 25 6 0.000007881 -0.000055017 0.000057792 26 6 0.000024952 -0.000010782 0.000041497 27 6 0.000014513 0.000017501 -0.000081976 28 6 0.000069155 -0.000011445 0.000051887 29 6 -0.000047373 0.000002865 -0.000031700 30 6 -0.000058376 0.000041013 -0.000144188 31 6 0.000009562 -0.000086938 0.000261392 32 1 0.000022544 0.000008417 -0.000028525 33 1 -0.000009200 0.000006568 0.000022362 34 1 0.000012674 0.000012300 -0.000011854 35 1 0.000003276 -0.000007479 -0.000019652 36 1 0.000010804 0.000006078 0.000008546 37 1 -0.000008101 0.000012155 0.000005737 38 1 -0.000011531 0.000016449 0.000006010 39 1 -0.000012316 0.000000716 -0.000000622 40 1 -0.000009249 -0.000002871 0.000005228 41 1 -0.000005087 0.000002243 -0.000010017 42 1 0.000011640 -0.000004734 -0.000014593 43 1 0.000000664 -0.000011054 0.000008496 44 1 0.000003975 -0.000014044 0.000008638 45 1 0.000012462 0.000014390 -0.000022679 46 1 0.000021049 0.000005767 0.000002665 47 1 -0.000006409 -0.000006160 0.000006793 48 1 -0.000013646 0.000001182 -0.000007384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261392 RMS 0.000040348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252902 RMS 0.000026217 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= -5.51D-07 DEPred=-1.05D-06 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 5.0454D-01 3.7196D-02 Trust test= 5.27D-01 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00213 0.00378 0.00548 0.00665 0.00873 Eigenvalues --- 0.01003 0.01174 0.01304 0.01509 0.01685 Eigenvalues --- 0.01694 0.01724 0.01792 0.01882 0.01987 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02167 0.02171 0.02184 0.02190 0.02198 Eigenvalues --- 0.02202 0.02219 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02402 0.02444 0.02503 0.02546 Eigenvalues --- 0.02595 0.02717 0.03974 0.04714 0.04892 Eigenvalues --- 0.05328 0.05470 0.05646 0.05685 0.05944 Eigenvalues --- 0.06388 0.06991 0.07858 0.09230 0.12657 Eigenvalues --- 0.14371 0.15902 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16036 0.16136 0.16147 0.16854 Eigenvalues --- 0.17167 0.18679 0.19976 0.21852 0.22259 Eigenvalues --- 0.22458 0.22908 0.23335 0.23628 0.24068 Eigenvalues --- 0.24157 0.24478 0.24525 0.24916 0.24991 Eigenvalues --- 0.25000 0.25120 0.25245 0.25761 0.27307 Eigenvalues --- 0.27461 0.28150 0.29132 0.29291 0.29869 Eigenvalues --- 0.30247 0.32179 0.32851 0.34218 0.34414 Eigenvalues --- 0.34451 0.34497 0.34645 0.34863 0.35281 Eigenvalues --- 0.35332 0.35346 0.35390 0.35436 0.35507 Eigenvalues --- 0.35569 0.35758 0.35882 0.35894 0.36042 Eigenvalues --- 0.37106 0.39669 0.41205 0.41570 0.42213 Eigenvalues --- 0.42781 0.43006 0.44679 0.45383 0.46144 Eigenvalues --- 0.46566 0.46822 0.47294 0.47384 0.47606 Eigenvalues --- 0.47786 0.47972 0.48887 0.50738 0.52104 Eigenvalues --- 0.52685 0.53354 0.55326 0.56379 0.60446 Eigenvalues --- 0.62764 0.65343 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.51623239D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70563 0.58004 0.02933 -0.08145 -0.18287 RFO-DIIS coefs: -0.00775 -0.00933 -0.03360 Iteration 1 RMS(Cart)= 0.00220705 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000169 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 3.30521 0.00003 -0.00023 0.00018 -0.00006 3.30515 R2 3.23627 -0.00002 0.00001 -0.00002 -0.00002 3.23625 R3 2.55778 -0.00001 -0.00010 0.00005 -0.00005 2.55773 R4 2.53750 -0.00002 0.00014 -0.00010 0.00003 2.53753 R5 2.66312 -0.00002 0.00014 -0.00012 0.00002 2.66314 R6 1.84559 0.00002 0.00006 -0.00003 0.00003 1.84561 R7 2.55289 -0.00006 0.00008 -0.00011 -0.00003 2.55286 R8 2.73023 0.00004 0.00015 -0.00010 0.00005 2.73028 R9 2.53362 0.00005 -0.00014 0.00013 -0.00001 2.53361 R10 2.45213 0.00002 0.00006 -0.00002 0.00004 2.45217 R11 2.59982 0.00004 -0.00011 0.00011 0.00000 2.59982 R12 2.50111 0.00001 0.00000 0.00000 0.00000 2.50111 R13 2.50225 -0.00001 0.00011 -0.00009 0.00002 2.50227 R14 2.55793 0.00001 -0.00009 0.00008 -0.00001 2.55792 R15 2.19872 0.00007 -0.00004 0.00005 0.00001 2.19873 R16 2.94133 0.00002 -0.00032 0.00031 -0.00001 2.94132 R17 2.92860 0.00007 -0.00008 0.00013 0.00005 2.92864 R18 2.89443 0.00008 -0.00038 0.00048 0.00010 2.89453 R19 2.89073 0.00000 -0.00007 0.00010 0.00003 2.89076 R20 2.83997 -0.00002 0.00010 -0.00008 0.00002 2.83999 R21 2.06894 -0.00004 0.00013 -0.00017 -0.00004 2.06891 R22 2.06447 -0.00001 -0.00000 -0.00000 -0.00001 2.06446 R23 2.05755 -0.00002 0.00007 -0.00009 -0.00002 2.05754 R24 2.63692 0.00003 -0.00008 0.00016 0.00008 2.63700 R25 2.63771 0.00006 -0.00018 0.00019 0.00001 2.63772 R26 2.06166 0.00001 -0.00005 0.00004 -0.00000 2.06166 R27 2.06588 -0.00001 0.00005 -0.00007 -0.00001 2.06586 R28 2.06566 -0.00001 0.00003 -0.00004 -0.00001 2.06565 R29 2.61887 -0.00002 0.00005 -0.00007 -0.00002 2.61885 R30 2.63058 -0.00002 0.00009 -0.00007 0.00002 2.63059 R31 2.04912 -0.00001 0.00001 -0.00002 -0.00001 2.04912 R32 2.59529 0.00000 0.00004 -0.00003 0.00001 2.59530 R33 2.77356 0.00002 -0.00004 0.00008 0.00003 2.77360 R34 2.62420 0.00003 -0.00005 0.00007 0.00002 2.62422 R35 2.04817 0.00001 -0.00003 0.00004 0.00001 2.04818 R36 2.62257 0.00002 -0.00007 0.00005 -0.00002 2.62255 R37 2.04958 0.00001 -0.00004 0.00005 0.00001 2.04959 R38 2.04240 -0.00002 0.00003 -0.00004 -0.00001 2.04239 R39 2.04316 0.00001 -0.00003 0.00004 0.00001 2.04317 R40 2.65235 0.00005 -0.00006 0.00009 0.00004 2.65239 R41 2.65232 0.00007 -0.00019 0.00025 0.00006 2.65238 R42 2.04323 -0.00001 0.00003 -0.00004 -0.00001 2.04323 R43 2.61868 -0.00002 0.00003 -0.00006 -0.00003 2.61865 R44 2.05097 -0.00002 0.00004 -0.00005 -0.00001 2.05096 R45 2.61980 -0.00004 0.00010 -0.00013 -0.00002 2.61978 R46 2.04988 -0.00002 0.00005 -0.00007 -0.00002 2.04985 R47 2.65190 0.00004 -0.00012 0.00016 0.00005 2.65194 R48 2.05079 -0.00000 -0.00001 0.00001 0.00001 2.05080 R49 2.65016 0.00004 -0.00007 0.00009 0.00002 2.65018 R50 2.05099 0.00000 -0.00002 0.00004 0.00001 2.05100 R51 2.69970 -0.00006 0.00012 -0.00016 -0.00004 2.69966 A1 1.56214 -0.00001 0.00006 -0.00004 0.00002 1.56216 A2 1.85983 -0.00002 0.00007 -0.00018 -0.00012 1.85971 A3 2.09149 0.00003 0.00022 -0.00012 0.00009 2.09158 A4 1.91265 -0.00001 -0.00010 0.00013 0.00004 1.91268 A5 2.26688 -0.00002 -0.00007 0.00004 -0.00003 2.26685 A6 1.95532 -0.00002 0.00001 -0.00002 -0.00001 1.95531 A7 1.79120 -0.00002 0.00022 -0.00028 -0.00005 1.79115 A8 1.79087 -0.00008 0.00020 -0.00026 -0.00006 1.79082 A9 1.87918 -0.00001 -0.00011 -0.00008 -0.00018 1.87899 A10 1.90077 0.00001 0.00034 -0.00041 -0.00007 1.90070 A11 1.93578 0.00001 0.00011 -0.00005 0.00006 1.93583 A12 1.92267 -0.00001 0.00014 -0.00003 0.00011 1.92279 A13 1.90975 -0.00001 -0.00011 0.00022 0.00011 1.90986 A14 1.91544 0.00001 -0.00036 0.00033 -0.00003 1.91541 A15 1.94109 0.00001 -0.00016 0.00017 0.00001 1.94110 A16 1.94630 -0.00001 0.00018 -0.00017 0.00000 1.94630 A17 1.85773 0.00000 0.00005 0.00006 0.00011 1.85783 A18 1.92591 0.00000 0.00003 -0.00002 0.00001 1.92592 A19 1.90684 -0.00001 -0.00012 0.00003 -0.00009 1.90675 A20 1.88350 0.00000 0.00003 -0.00006 -0.00004 1.88347 A21 1.91730 0.00007 0.00016 -0.00012 0.00005 1.91735 A22 1.90173 -0.00002 0.00014 -0.00013 0.00001 1.90174 A23 1.88262 -0.00004 -0.00022 0.00011 -0.00011 1.88251 A24 1.89969 -0.00000 0.00009 0.00006 0.00015 1.89984 A25 1.95509 -0.00002 -0.00026 0.00017 -0.00009 1.95500 A26 1.90675 0.00000 0.00011 -0.00010 0.00000 1.90676 A27 2.14216 0.00004 -0.00043 0.00044 0.00001 2.14217 A28 2.10627 -0.00001 0.00026 -0.00026 0.00000 2.10627 A29 2.03470 -0.00002 0.00017 -0.00018 -0.00001 2.03469 A30 1.92312 0.00003 -0.00009 0.00018 0.00009 1.92321 A31 1.92862 -0.00001 -0.00001 -0.00003 -0.00003 1.92859 A32 1.92285 -0.00002 0.00009 -0.00012 -0.00004 1.92282 A33 1.89844 -0.00001 -0.00000 -0.00000 -0.00001 1.89843 A34 1.89642 -0.00000 -0.00002 0.00001 -0.00001 1.89641 A35 1.89371 0.00001 0.00003 -0.00005 -0.00001 1.89369 A36 1.98369 0.00001 -0.00001 0.00000 -0.00000 1.98368 A37 2.12117 -0.00002 0.00010 -0.00005 0.00005 2.12122 A38 2.17829 0.00001 -0.00010 0.00005 -0.00005 2.17824 A39 2.08184 0.00002 -0.00018 0.00025 0.00007 2.08190 A40 2.04605 -0.00003 0.00028 -0.00033 -0.00005 2.04600 A41 2.15527 0.00001 -0.00010 0.00008 -0.00002 2.15525 A42 2.13209 0.00001 -0.00009 0.00011 0.00002 2.13212 A43 2.05810 0.00000 0.00010 -0.00005 0.00005 2.05815 A44 2.09297 -0.00002 -0.00001 -0.00006 -0.00007 2.09290 A45 2.00224 -0.00000 0.00001 -0.00001 0.00000 2.00224 A46 2.07479 0.00003 -0.00010 0.00015 0.00006 2.07484 A47 2.20608 -0.00003 0.00009 -0.00015 -0.00006 2.20602 A48 2.04853 0.00000 -0.00002 0.00003 0.00001 2.04854 A49 2.11121 0.00000 -0.00003 0.00004 0.00000 2.11121 A50 2.12344 -0.00001 0.00006 -0.00007 -0.00001 2.12343 A51 2.06626 -0.00000 -0.00002 -0.00001 -0.00003 2.06623 A52 2.12223 0.00000 -0.00005 0.00004 -0.00001 2.12222 A53 2.09469 0.00000 0.00007 -0.00003 0.00004 2.09473 A54 1.92654 0.00005 -0.00005 0.00006 0.00001 1.92655 A55 2.14152 -0.00003 0.00015 -0.00011 0.00004 2.14156 A56 2.21508 -0.00001 -0.00010 0.00005 -0.00005 2.21503 A57 1.92138 0.00002 -0.00007 0.00006 -0.00001 1.92137 A58 2.10913 -0.00002 -0.00002 -0.00002 -0.00004 2.10909 A59 2.25261 0.00000 0.00008 -0.00004 0.00005 2.25266 A60 2.06868 0.00000 -0.00006 0.00003 -0.00002 2.06865 A61 2.08501 -0.00000 -0.00000 -0.00001 -0.00001 2.08500 A62 2.12950 0.00000 0.00006 -0.00003 0.00003 2.12953 A63 2.12452 -0.00003 0.00016 -0.00022 -0.00006 2.12446 A64 2.08282 0.00002 -0.00006 0.00012 0.00005 2.08287 A65 2.07584 0.00001 -0.00010 0.00010 0.00000 2.07584 A66 2.00329 0.00007 -0.00027 0.00034 0.00007 2.00336 A67 2.12261 -0.00004 0.00016 -0.00023 -0.00006 2.12255 A68 2.15726 -0.00003 0.00010 -0.00011 -0.00001 2.15725 A69 2.10805 -0.00000 0.00006 -0.00005 0.00000 2.10805 A70 2.09956 0.00001 -0.00003 0.00007 0.00004 2.09960 A71 2.07551 -0.00001 -0.00003 -0.00001 -0.00004 2.07547 A72 2.10854 -0.00000 0.00002 -0.00001 0.00001 2.10855 A73 2.07380 0.00001 -0.00004 0.00008 0.00004 2.07384 A74 2.10083 -0.00001 0.00002 -0.00007 -0.00005 2.10079 A75 2.08940 -0.00003 0.00009 -0.00011 -0.00003 2.08937 A76 2.10127 0.00000 0.00002 -0.00005 -0.00003 2.10124 A77 2.09250 0.00003 -0.00011 0.00017 0.00006 2.09256 A78 2.08880 -0.00002 0.00012 -0.00015 -0.00003 2.08877 A79 2.10232 -0.00000 -0.00002 -0.00000 -0.00002 2.10230 A80 2.09206 0.00002 -0.00010 0.00015 0.00006 2.09212 A81 2.09571 0.00005 -0.00018 0.00023 0.00005 2.09576 A82 2.09337 -0.00008 0.00009 -0.00014 -0.00005 2.09332 A83 2.09410 0.00003 0.00009 -0.00009 0.00001 2.09411 A84 3.13881 0.00025 0.00172 0.00125 0.00298 3.14179 A85 3.14118 0.00000 0.00011 -0.00008 0.00003 3.14121 D1 0.00524 -0.00001 -0.00000 -0.00009 -0.00009 0.00515 D2 -3.12634 -0.00001 0.00021 -0.00034 -0.00013 -3.12647 D3 -0.00434 0.00000 0.00025 -0.00024 0.00001 -0.00433 D4 3.12544 0.00001 -0.00007 0.00021 0.00014 3.12558 D5 -2.85267 -0.00000 -0.00105 0.00053 -0.00051 -2.85318 D6 -0.76811 -0.00001 -0.00075 0.00023 -0.00052 -0.76864 D7 1.34156 0.00001 -0.00091 0.00034 -0.00056 1.34099 D8 3.00428 0.00000 -0.00017 0.00058 0.00041 3.00469 D9 0.01364 -0.00002 -0.00047 0.00028 -0.00019 0.01345 D10 -1.01202 -0.00002 0.00058 -0.00003 0.00055 -1.01147 D11 1.06761 0.00001 0.00087 -0.00011 0.00077 1.06838 D12 3.13564 -0.00002 0.00095 -0.00024 0.00071 3.13635 D13 1.94387 0.00001 0.00096 0.00034 0.00131 1.94518 D14 -2.25968 0.00004 0.00125 0.00027 0.00152 -2.25816 D15 -0.19165 0.00000 0.00133 0.00014 0.00146 -0.19019 D16 -0.02097 0.00002 0.00056 -0.00036 0.00020 -0.02078 D17 3.12985 0.00001 0.00024 -0.00003 0.00021 3.13006 D18 -2.99173 -0.00001 0.00018 -0.00068 -0.00050 -2.99224 D19 0.15909 -0.00002 -0.00014 -0.00035 -0.00049 0.15860 D20 -0.00454 0.00001 -0.00025 0.00040 0.00015 -0.00438 D21 3.12666 0.00001 -0.00047 0.00066 0.00019 3.12685 D22 0.00109 -0.00001 0.00045 -0.00060 -0.00015 0.00093 D23 -3.12726 -0.00001 0.00007 -0.00026 -0.00019 -3.12745 D24 -0.00228 0.00001 0.00025 -0.00012 0.00013 -0.00215 D25 3.13216 0.00001 0.00007 0.00007 0.00014 3.13230 D26 0.01808 -0.00001 -0.00037 0.00026 -0.00011 0.01797 D27 -3.13323 -0.00000 -0.00003 -0.00009 -0.00012 -3.13335 D28 -0.00975 0.00000 0.00006 -0.00008 -0.00002 -0.00977 D29 3.13915 0.00000 0.00025 -0.00028 -0.00003 3.13913 D30 -0.93632 -0.00000 -0.00109 -0.00013 -0.00123 -0.93755 D31 1.22156 -0.00000 -0.00105 -0.00016 -0.00121 1.22036 D32 -3.01160 0.00000 -0.00089 -0.00030 -0.00119 -3.01279 D33 -3.00687 -0.00000 -0.00152 0.00042 -0.00110 -3.00797 D34 -0.84899 -0.00000 -0.00147 0.00039 -0.00108 -0.85007 D35 1.20103 -0.00000 -0.00132 0.00025 -0.00106 1.19997 D36 1.16909 -0.00001 -0.00109 -0.00011 -0.00120 1.16788 D37 -2.95621 -0.00000 -0.00104 -0.00015 -0.00119 -2.95740 D38 -0.90619 -0.00000 -0.00089 -0.00028 -0.00117 -0.90736 D39 1.23585 0.00003 0.00024 0.00006 0.00029 1.23615 D40 -0.84504 0.00001 -0.00008 0.00025 0.00017 -0.84487 D41 -2.95540 0.00002 -0.00010 0.00023 0.00012 -2.95528 D42 -2.99006 0.00001 0.00039 -0.00030 0.00010 -2.98996 D43 1.21224 -0.00000 0.00007 -0.00010 -0.00003 1.21221 D44 -0.89813 0.00001 0.00005 -0.00012 -0.00008 -0.89820 D45 -0.88625 0.00000 0.00011 0.00018 0.00028 -0.88596 D46 -2.96714 -0.00001 -0.00021 0.00037 0.00016 -2.96698 D47 1.20568 -0.00000 -0.00023 0.00035 0.00011 1.20579 D48 -3.05682 -0.00002 -0.00047 0.00018 -0.00028 -3.05710 D49 0.07343 -0.00002 -0.00034 -0.00008 -0.00042 0.07301 D50 1.15578 -0.00000 -0.00033 0.00017 -0.00016 1.15562 D51 -1.99716 -0.00000 -0.00021 -0.00009 -0.00029 -1.99745 D52 -0.95584 0.00000 -0.00021 -0.00014 -0.00035 -0.95619 D53 2.17441 0.00000 -0.00008 -0.00040 -0.00048 2.17392 D54 1.11555 -0.00000 -0.00025 0.00023 -0.00002 1.11553 D55 -0.98293 -0.00001 -0.00018 0.00013 -0.00005 -0.98298 D56 -3.07535 0.00000 -0.00027 0.00028 0.00001 -3.07534 D57 -1.05391 0.00000 -0.00038 0.00035 -0.00003 -1.05394 D58 3.13079 -0.00000 -0.00031 0.00025 -0.00006 3.13073 D59 1.03837 0.00001 -0.00041 0.00040 -0.00000 1.03837 D60 -3.12203 -0.00000 -0.00036 0.00042 0.00006 -3.12197 D61 1.06267 -0.00000 -0.00029 0.00032 0.00003 1.06270 D62 -1.02975 0.00000 -0.00038 0.00047 0.00009 -1.02966 D63 1.88036 -0.00001 -0.00104 0.00014 -0.00090 1.87946 D64 -1.25007 -0.00001 -0.00079 -0.00014 -0.00094 -1.25101 D65 -2.23636 -0.00000 -0.00110 0.00021 -0.00088 -2.23725 D66 0.91640 -0.00000 -0.00085 -0.00007 -0.00092 0.91547 D67 -0.15403 -0.00000 -0.00120 0.00020 -0.00100 -0.15503 D68 2.99873 -0.00000 -0.00096 -0.00008 -0.00104 2.99768 D69 -0.00723 -0.00000 -0.00029 0.00015 -0.00014 -0.00737 D70 3.12627 -0.00000 0.00000 -0.00017 -0.00017 3.12610 D71 -3.13791 -0.00000 -0.00041 0.00040 -0.00001 -3.13792 D72 -0.00441 -0.00000 -0.00012 0.00008 -0.00004 -0.00445 D73 -3.12853 0.00000 0.00001 0.00016 0.00016 -3.12836 D74 0.01967 0.00000 0.00006 0.00011 0.00017 0.01983 D75 0.00239 0.00000 0.00013 -0.00009 0.00004 0.00243 D76 -3.13260 0.00000 0.00018 -0.00014 0.00004 -3.13256 D77 3.13660 0.00000 0.00031 -0.00033 -0.00002 3.13658 D78 -0.00261 0.00000 0.00024 -0.00027 -0.00003 -0.00264 D79 0.00294 -0.00000 0.00002 -0.00002 0.00001 0.00295 D80 -3.13627 -0.00000 -0.00005 0.00004 -0.00000 -3.13627 D81 0.00091 -0.00000 -0.00004 0.00003 -0.00000 0.00090 D82 -3.14086 -0.00000 -0.00008 0.00008 0.00000 -3.14086 D83 3.13577 0.00000 -0.00009 0.00009 -0.00001 3.13576 D84 -0.00600 0.00000 -0.00013 0.00013 -0.00000 -0.00600 D85 0.00286 0.00000 -0.00044 0.00052 0.00008 0.00294 D86 -3.12566 -0.00000 -0.00009 0.00002 -0.00007 -3.12573 D87 3.13004 0.00000 -0.00003 0.00015 0.00012 3.13016 D88 0.00151 -0.00000 0.00032 -0.00034 -0.00003 0.00149 D89 -2.96131 -0.00001 -0.00037 -0.00061 -0.00099 -2.96229 D90 0.18247 -0.00002 -0.00037 -0.00062 -0.00099 0.18148 D91 0.19524 -0.00001 -0.00080 -0.00023 -0.00103 0.19421 D92 -2.94417 -0.00001 -0.00080 -0.00023 -0.00103 -2.94520 D93 -3.14074 -0.00000 0.00009 -0.00010 -0.00001 -3.14075 D94 0.00067 0.00000 0.00007 -0.00004 0.00003 0.00070 D95 -0.00155 -0.00000 0.00016 -0.00017 -0.00000 -0.00155 D96 3.13986 0.00000 0.00015 -0.00010 0.00004 3.13990 D97 3.13889 0.00000 -0.00008 0.00010 0.00001 3.13890 D98 -0.00251 -0.00000 -0.00007 0.00003 -0.00003 -0.00255 D99 -0.00253 0.00000 -0.00005 0.00005 0.00001 -0.00252 D100 3.13925 -0.00000 -0.00003 -0.00001 -0.00004 3.13921 D101 -3.13128 -0.00000 -0.00004 -0.00003 -0.00007 -3.13135 D102 0.02329 -0.00000 -0.00002 -0.00012 -0.00014 0.02315 D103 0.00814 -0.00000 -0.00005 -0.00002 -0.00007 0.00807 D104 -3.12048 -0.00000 -0.00003 -0.00011 -0.00014 -3.12062 D105 3.13308 0.00000 0.00003 0.00003 0.00006 3.13314 D106 -0.00490 0.00000 0.00001 0.00006 0.00006 -0.00484 D107 -0.00639 0.00000 0.00003 0.00003 0.00006 -0.00633 D108 3.13882 0.00000 0.00001 0.00005 0.00006 3.13888 D109 -0.00443 0.00000 0.00003 0.00001 0.00003 -0.00440 D110 -3.13957 -0.00000 0.00001 -0.00002 -0.00001 -3.13959 D111 3.12436 0.00000 0.00000 0.00010 0.00010 3.12447 D112 -0.01078 0.00000 -0.00001 0.00007 0.00006 -0.01073 D113 0.00097 -0.00000 0.00001 -0.00003 -0.00002 0.00095 D114 -3.13830 -0.00000 -0.00002 0.00001 -0.00001 -3.13830 D115 3.13889 -0.00000 0.00003 -0.00005 -0.00002 3.13887 D116 -0.00038 -0.00000 0.00000 -0.00001 -0.00001 -0.00038 D117 -0.00113 -0.00000 0.00001 -0.00000 0.00001 -0.00112 D118 -3.13988 -0.00000 0.00004 -0.00005 -0.00001 -3.13989 D119 3.13405 0.00000 0.00003 0.00003 0.00005 3.13411 D120 -0.00470 -0.00000 0.00006 -0.00002 0.00004 -0.00467 D121 0.00285 0.00000 -0.00003 0.00001 -0.00002 0.00283 D122 -3.14158 0.00000 -0.00006 0.00006 0.00000 -3.14158 D123 -3.14106 -0.00000 -0.00000 -0.00003 -0.00003 -3.14109 D124 -0.00230 0.00000 -0.00003 0.00002 -0.00001 -0.00232 Item Value Threshold Converged? Maximum Force 0.000253 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.009356 0.000006 NO RMS Displacement 0.002207 0.000004 NO Predicted change in Energy=-6.435773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762690 -1.632252 2.628487 2 9 0 -3.563374 -1.017594 1.751669 3 9 0 -6.952898 -0.905440 -1.482128 4 8 0 -0.769083 0.275007 -1.202240 5 7 0 -2.138730 1.986466 0.763551 6 7 0 1.556347 -1.068781 0.258499 7 7 0 -1.854488 2.696118 -0.350257 8 7 0 -3.727603 3.484635 0.627318 9 7 0 8.612604 0.929736 -1.746997 10 6 0 -1.497674 -0.216412 -0.100554 11 6 0 -0.873110 -1.582573 0.307073 12 6 0 -1.382141 0.794055 1.068804 13 6 0 -2.971356 -0.418721 -0.465937 14 6 0 -0.802909 -2.537227 -0.886141 15 6 0 0.489530 -1.405924 0.915829 16 6 0 -3.934457 -0.803135 0.467828 17 6 0 -3.416687 -0.208354 -1.771980 18 6 0 2.656203 -0.964323 1.078339 19 6 0 -5.274514 -0.973352 0.158278 20 6 0 -4.751149 -0.368065 -2.134617 21 6 0 -3.262187 2.458401 1.322722 22 6 0 2.412750 -1.233167 2.402954 23 6 0 -5.659635 -0.748145 -1.156785 24 6 0 3.943103 -0.572258 0.491492 25 6 0 -2.836147 3.583116 -0.386499 26 6 0 5.140701 -0.651112 1.219220 27 6 0 3.981575 -0.103196 -0.830829 28 6 0 6.343361 -0.264354 0.649773 29 6 0 5.178879 0.284708 -1.412118 30 6 0 6.367429 0.207134 -0.671781 31 6 0 7.604904 0.605173 -1.264327 32 1 0 -1.530934 -2.008296 1.071700 33 1 0 -0.331657 1.063962 1.199637 34 1 0 -1.766370 0.384448 2.001584 35 1 0 -0.134763 -2.136773 -1.649990 36 1 0 -1.794844 -2.676162 -1.324166 37 1 0 -0.424955 -3.512042 -0.567172 38 1 0 -0.984662 1.224621 -1.277178 39 1 0 -2.684876 0.082733 -2.517317 40 1 0 -5.989151 -1.268554 0.917806 41 1 0 -5.087049 -0.202790 -3.152557 42 1 0 -3.689076 2.036243 2.221414 43 1 0 3.096373 -1.207910 3.240217 44 1 0 -2.900297 4.325802 -1.169671 45 1 0 5.139290 -1.028906 2.236663 46 1 0 3.055298 -0.045426 -1.392369 47 1 0 7.265863 -0.329719 1.217624 48 1 0 5.201473 0.649426 -2.434094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456618 0.000000 3 F 8.772441 4.686031 0.000000 4 O 4.545155 4.266668 6.301695 0.000000 5 N 4.999134 3.468481 6.048339 2.944378 0.000000 6 N 2.562076 5.333265 8.686985 3.057311 4.821121 7 N 5.870036 4.596742 6.343984 2.786711 1.350914 8 N 7.095769 4.643404 5.841665 4.733058 2.188055 9 N 9.345041 12.817457 15.675550 9.420270 11.091019 10 C 3.815955 2.887860 5.669477 1.409273 2.451592 11 C 2.840294 3.105410 6.373662 2.395715 3.814210 12 C 3.594423 2.916530 6.358370 2.408919 1.444801 13 C 4.999122 2.372110 4.137900 2.423511 2.826629 14 C 3.952555 4.109440 6.390641 2.830145 4.996969 15 C 1.749010 4.156376 7.835204 2.982592 4.294095 16 C 5.236323 1.353493 3.594966 3.737795 3.330760 17 C 6.233681 3.618353 3.615900 2.751008 3.588778 18 C 2.536627 6.256144 9.944560 4.297623 5.638938 19 C 6.556212 2.338558 2.347875 4.869119 4.354310 20 C 7.395117 4.115327 2.358434 4.140014 4.557184 21 C 5.885414 3.515287 5.727473 4.166318 1.340727 22 C 1.712551 6.015372 10.144783 5.039452 5.811166 23 C 7.507076 3.595276 1.342803 4.996639 4.854128 24 C 3.975595 7.624537 11.078313 5.078512 6.603769 25 C 7.017252 5.125149 6.188310 3.985194 2.087653 26 C 4.702728 8.728043 12.394237 6.453427 7.755938 27 C 4.966497 8.026934 10.983191 4.780140 6.660846 28 C 6.077034 9.996246 13.481339 7.369378 8.776389 29 C 6.285216 9.387892 12.190216 5.951672 7.821567 30 C 6.759305 10.295334 13.391251 7.156522 8.808004 31 C 8.183884 11.681611 14.637589 8.380724 10.047819 32 H 2.797446 2.361072 6.093933 3.311297 4.052467 33 H 3.241724 3.883505 7.410212 2.565699 2.075259 34 H 3.294880 2.292903 6.379665 3.357238 2.058601 35 H 4.400605 4.957743 6.930463 2.533678 5.180942 36 H 4.822261 3.916542 5.455816 3.126731 5.120245 37 H 3.893115 4.631303 7.088410 3.855317 5.911128 38 H 5.144821 4.566311 6.340269 0.976656 2.465128 39 H 6.426989 4.495188 4.501568 2.331664 3.832306 40 H 6.974673 2.577344 2.611579 5.841770 5.044273 41 H 8.347651 5.199704 2.601047 4.762022 5.368550 42 H 5.782888 3.092310 5.746499 4.832155 2.128712 43 H 2.449562 6.826729 11.107649 6.072580 6.613941 44 H 7.958762 6.125829 6.624734 4.577344 3.128870 45 H 4.435333 8.716175 12.651706 6.959535 8.014493 46 H 4.892989 7.391678 10.045480 3.842489 5.979507 47 H 6.780736 10.864196 14.484242 8.413192 9.696250 48 H 7.109048 9.855054 12.290345 6.107798 8.117339 6 7 8 9 10 6 N 0.000000 7 N 5.116526 0.000000 8 N 6.984966 2.255210 0.000000 9 N 7.603082 10.706587 12.823634 0.000000 10 C 3.191002 2.944911 4.381795 10.307384 0.000000 11 C 2.483668 4.438736 5.824713 10.025452 1.556482 12 C 3.572319 2.419647 3.596571 10.384704 1.549771 13 C 4.631142 3.311042 4.123506 11.732331 1.531722 14 C 3.005433 5.364782 6.863470 10.070392 2.546768 15 C 1.297631 4.891231 6.464133 8.861731 2.529220 16 C 5.501211 4.152145 4.295719 12.858345 2.570061 17 C 5.440059 3.591339 4.414914 12.083034 2.544865 18 C 1.375766 5.982144 7.794204 6.859206 4.382220 19 C 6.832263 5.041844 4.742002 14.145807 3.860631 20 C 6.782515 4.578625 4.849663 13.432216 3.839988 21 C 6.065628 2.199314 1.324143 12.360042 3.506258 22 C 2.314981 6.420963 7.944462 7.767782 4.753184 23 C 7.360450 5.195438 4.983192 14.382644 4.326694 24 C 2.448964 6.708419 8.678511 5.391759 5.484450 25 C 6.430410 1.323530 1.353594 11.830692 4.038526 26 C 3.734304 7.912009 9.803141 4.832353 6.782241 27 C 2.828554 6.490512 8.627291 4.832468 5.528860 28 C 4.869877 8.773208 10.746149 3.509960 7.876999 29 C 4.212556 7.510705 9.681128 3.509797 6.822586 30 C 5.063584 8.596414 10.692957 2.592114 7.897185 31 C 6.458031 9.730760 11.844633 1.163516 9.213376 32 H 3.327955 4.925257 5.932547 10.930162 2.141526 33 H 2.999815 2.717558 4.209472 9.418093 2.165515 34 H 4.023763 3.298899 3.917422 11.048634 2.202774 35 H 2.764560 5.291842 7.049458 9.269807 2.818876 36 H 4.039676 5.460169 6.745314 11.022534 2.763314 37 H 3.252201 6.374312 7.828651 10.138977 3.497089 38 H 3.751629 1.944501 4.032182 9.613283 1.929819 39 H 5.197992 3.495064 4.748573 11.355345 2.709185 40 H 7.576881 5.867030 5.271792 15.004829 4.724132 41 H 7.517975 5.167785 5.452765 13.818057 4.711530 42 H 6.403802 3.227172 2.154174 12.973203 3.907459 43 H 3.358821 7.255616 8.684116 7.737612 5.766202 44 H 7.141629 2.102624 2.149690 12.017215 4.872584 45 H 4.092946 8.335520 10.078880 5.636465 7.083221 46 H 2.453462 5.719096 7.908743 5.653349 4.735776 47 H 5.836498 9.736259 11.651354 3.491263 8.862845 48 H 4.846569 7.636616 9.855914 3.490916 7.146583 11 12 13 14 15 11 C 0.000000 12 C 2.547097 0.000000 13 C 2.520859 2.520289 0.000000 14 C 1.529724 3.905734 3.060523 0.000000 15 C 1.502857 2.892483 3.855072 2.489447 0.000000 16 C 3.163101 3.070262 1.395441 3.827127 4.487285 17 C 3.561000 3.635141 1.395823 3.611121 4.890503 18 C 3.665124 4.404566 5.861048 4.277694 2.217180 19 C 4.445857 4.370738 2.449857 4.850956 5.829684 20 C 4.740893 4.791935 2.440230 4.674672 6.151999 21 C 4.802988 2.523706 3.400252 5.990277 5.401291 22 C 3.913014 4.504529 6.154873 4.781128 2.437244 23 C 5.074442 5.062468 2.795109 5.182842 6.522318 24 C 4.924495 5.527958 6.982119 5.318233 3.578019 25 C 5.569461 3.465675 4.004908 6.468562 6.135691 26 C 6.153500 6.682709 8.288500 6.581525 4.721777 27 C 5.201091 5.760478 6.969645 5.368319 4.116101 28 C 7.343882 7.808918 9.382568 7.654682 5.970034 29 C 6.562692 7.032879 8.235071 6.634889 5.501596 30 C 7.522407 7.964292 9.361996 7.680574 6.298583 31 C 8.895632 9.286881 10.655659 8.983820 7.708835 32 H 1.094818 2.806299 2.639297 2.154746 2.114101 33 H 2.844994 1.092467 3.455503 4.188212 2.618250 34 H 2.745624 1.088801 2.861072 4.219408 3.077886 35 H 2.163883 4.187785 3.521355 1.090984 2.739947 36 H 2.169440 4.235449 2.686405 1.093208 3.442303 37 H 2.165178 4.704794 4.007872 1.093094 2.733369 38 H 3.225312 2.418059 2.702895 3.786482 3.728578 39 H 3.746054 3.881155 2.131124 3.614793 4.907082 40 H 5.161925 5.049920 3.426959 5.635678 6.480138 41 H 5.624066 5.704378 3.426472 5.379600 7.006963 42 H 4.968923 2.862428 3.709963 6.237267 5.569005 43 H 4.949798 5.364698 7.153721 5.830807 3.498230 44 H 6.418657 4.448461 4.796957 7.181963 6.978031 45 H 6.338677 6.871401 8.570820 6.880165 4.848403 46 H 4.547892 5.143245 6.108861 4.620725 3.709703 47 H 8.285025 8.721983 10.375112 8.625775 6.867895 48 H 7.028256 7.458900 8.474061 6.971622 6.135866 16 17 18 19 20 16 C 0.000000 17 C 2.374571 0.000000 18 C 6.620839 6.750984 0.000000 19 C 1.385838 2.786151 7.983913 0.000000 20 C 2.762063 1.392050 8.096139 2.428508 0.000000 21 C 3.438082 4.088108 6.841205 4.145156 4.707346 22 C 6.649563 7.243110 1.373373 8.012497 8.524049 23 C 2.370364 2.387604 8.613690 1.388678 1.387791 24 C 7.880978 7.708581 1.467725 9.232354 9.084501 25 C 4.601669 4.078214 7.279482 5.196520 4.725990 26 C 9.107481 9.075913 2.508123 10.474070 10.448782 27 C 8.052328 7.458626 2.478522 9.349368 8.833487 28 C 10.293539 10.056170 3.777401 11.649861 11.439044 29 C 9.368591 8.617213 3.758503 10.645294 9.977653 30 C 10.413847 9.854541 4.267134 11.731043 11.229137 31 C 11.753321 11.063228 5.695704 13.053542 12.424840 32 H 2.755721 3.857767 4.315326 3.989968 4.831212 33 H 4.123320 4.468412 3.613303 5.446735 5.718380 34 H 2.909186 4.161098 4.714946 4.189090 5.155903 35 H 4.549881 3.808504 4.075280 5.571393 4.967314 36 H 3.361162 2.986801 5.339873 4.147927 3.837170 37 H 4.552582 4.616965 4.323437 5.521725 5.572919 38 H 3.982227 2.865832 4.857554 5.029359 4.178310 39 H 3.355191 1.084346 6.523204 3.870446 2.149223 40 H 2.154266 3.869954 8.652194 1.083851 3.414794 41 H 3.846566 2.167057 8.856543 3.404488 1.084595 42 H 3.346244 4.589075 7.111440 3.978418 5.087603 43 H 7.568524 8.278960 2.219640 8.923291 9.548706 44 H 5.482417 4.603044 7.994602 5.956626 5.137039 45 H 9.247305 9.484053 2.740732 10.619326 10.833540 46 H 7.272629 6.485155 2.666092 8.523575 7.848289 47 H 11.235368 11.093662 4.655222 12.601489 12.475879 48 H 9.695169 8.686015 4.628150 10.913299 10.008979 21 22 23 24 25 21 C 0.000000 22 C 6.855617 0.000000 23 C 4.709315 8.835745 0.000000 24 C 7.860791 2.536231 9.744758 0.000000 25 C 2.089959 7.650395 5.227356 7.999764 0.000000 26 C 8.960374 3.030137 11.059027 1.403584 9.172629 27 C 7.979451 3.767678 9.668254 1.403578 7.763224 28 C 10.006638 4.411569 12.147823 2.425098 10.007010 29 C 9.135419 4.950776 10.890608 2.425956 8.727659 30 C 10.088396 5.212288 12.074686 2.799645 9.807367 31 C 11.323469 6.617168 13.333830 4.228243 10.892854 32 H 4.797043 4.233876 4.858013 5.688930 5.924003 33 H 3.247709 3.775784 6.101132 4.631658 3.890300 34 H 2.645675 4.499203 5.139608 5.982787 4.132655 35 H 6.303444 4.871620 5.718019 4.864426 6.450660 36 H 5.960104 5.803233 4.322253 6.375505 6.414210 37 H 6.875155 4.697605 5.948835 5.370570 7.495849 38 H 3.669988 5.579113 5.075596 5.535326 3.127907 39 H 4.552250 7.206002 3.374996 7.308355 4.100725 40 H 4.635783 8.532224 2.164101 9.965753 5.931387 41 H 5.517261 9.390014 2.146712 9.744703 5.201031 42 H 1.080786 6.924903 4.800848 8.249065 3.149843 43 H 7.586165 1.081197 9.808806 2.945589 8.444039 44 H 3.135311 8.479048 5.775730 8.578028 1.081229 45 H 9.142287 2.739233 11.323034 2.164489 9.579109 46 H 7.317888 4.028408 8.746392 2.148180 6.991939 47 H 10.891487 5.076803 13.148437 3.409814 10.951442 48 H 9.435019 5.892212 11.024898 3.411020 8.797870 26 27 28 29 30 26 C 0.000000 27 C 2.417950 0.000000 28 C 1.385728 2.792165 0.000000 29 C 2.793055 1.386327 2.430819 0.000000 30 C 2.411914 2.411203 1.403348 1.402415 0.000000 31 C 3.717332 3.717287 2.451805 2.451559 1.428598 32 H 6.809877 6.134881 8.076130 7.513241 8.386417 33 H 5.734855 4.908056 6.828077 6.147723 7.008146 34 H 7.027952 6.426448 8.247186 7.739495 8.563703 35 H 6.186281 4.663764 7.124672 5.844223 6.980637 36 H 7.659728 6.342756 8.714565 7.576760 8.681112 37 H 6.507891 5.577387 7.605165 6.821451 7.744655 38 H 6.875351 5.160023 7.722053 6.236255 7.446813 39 H 8.702867 6.878981 9.573923 7.943608 9.239357 40 H 11.151040 10.189757 12.376231 11.513733 12.545497 41 H 11.131949 9.361639 12.046401 10.423821 11.727205 42 H 9.283924 8.528322 10.412137 9.742231 10.623065 43 H 2.928094 4.310150 4.259534 5.311211 5.292059 44 H 9.753672 8.190910 10.479748 9.036720 10.153919 45 H 1.085321 3.406868 2.133670 3.878240 3.390452 46 H 3.396492 1.084736 3.876807 2.149179 3.399006 47 H 2.149328 3.877373 1.085236 3.412999 2.159918 48 H 3.878375 2.150593 3.413084 1.085341 2.158894 31 32 33 34 35 31 C 0.000000 32 H 9.785233 0.000000 33 H 8.322897 3.300516 0.000000 34 H 9.926514 2.577856 1.778556 0.000000 35 H 8.220064 3.061600 4.289970 4.727863 0.000000 36 H 9.956205 2.501173 4.743314 4.519818 1.775661 37 H 9.050753 2.484017 4.906132 4.855979 1.774280 38 H 8.611883 4.033286 2.566484 3.473793 3.487160 39 H 10.378946 4.311036 4.507350 4.621164 3.490207 40 H 13.894995 4.521792 6.125953 4.662496 6.451452 41 H 12.857056 5.809488 6.569628 6.159296 5.524774 42 H 11.905980 4.726280 3.641651 2.544317 6.710810 43 H 6.626088 5.172528 4.590943 5.264607 5.934404 44 H 11.145012 6.857091 4.780286 5.184295 7.045833 45 H 4.583274 6.841654 5.948679 7.052728 6.644477 46 H 4.597672 5.563993 4.406892 5.912038 3.823165 47 H 2.673771 8.956704 7.724311 9.094277 8.139897 48 H 2.673349 8.042349 6.632599 8.264157 6.070678 36 37 38 39 40 36 H 0.000000 37 H 1.774354 0.000000 38 H 3.984308 4.822173 0.000000 39 H 3.134847 4.672549 2.394281 0.000000 40 H 4.959839 6.180507 6.006562 4.954218 0.000000 41 H 4.505462 6.274590 4.731187 2.501097 4.303196 42 H 6.194030 7.015281 4.495857 5.223045 4.232189 43 H 6.849333 5.674944 6.555830 8.260618 9.377847 44 H 7.090373 8.241487 3.646716 4.457151 6.722753 45 H 7.967131 6.707330 7.411360 9.222454 11.208881 46 H 5.518089 4.981017 4.236457 5.850772 9.414617 47 H 9.698603 8.512424 8.758491 10.636593 13.291602 48 H 7.825594 7.242921 6.319618 7.907121 11.838240 41 42 43 44 45 41 H 0.000000 42 H 5.987250 0.000000 43 H 10.432939 7.589784 0.000000 44 H 5.405725 4.166979 9.275189 0.000000 45 H 11.588967 9.345343 2.283128 10.242606 0.000000 46 H 8.331917 7.929651 4.776391 7.390964 4.298852 47 H 13.103779 11.252381 4.716646 11.433454 2.459597 48 H 10.348726 10.131085 6.330794 8.986277 4.963531 46 47 48 46 H 0.000000 47 H 4.962030 0.000000 48 H 2.484769 4.307607 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865921 0.0628176 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2907505149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2364790482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000013 -0.000040 -0.000284 Rot= 1.000000 0.000016 -0.000005 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3220 514. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278721 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013003 -0.000004535 0.000054178 2 9 0.000002905 -0.000005097 0.000007357 3 9 0.000028392 0.000001573 0.000005555 4 8 -0.000007472 -0.000036051 0.000006819 5 7 -0.000006979 -0.000045644 -0.000071145 6 7 -0.000026020 0.000007480 -0.000022068 7 7 0.000013150 0.000001149 0.000037275 8 7 -0.000065502 0.000028667 0.000021501 9 7 0.000052525 0.000014611 -0.000024183 10 6 0.000059687 0.000056436 -0.000063054 11 6 -0.000015649 -0.000056593 0.000057997 12 6 0.000013577 -0.000000747 0.000028064 13 6 -0.000011451 -0.000028800 0.000075829 14 6 -0.000000663 0.000007641 -0.000005042 15 6 -0.000005228 0.000026960 -0.000069478 16 6 -0.000008191 0.000005526 -0.000041248 17 6 -0.000036884 -0.000003225 -0.000042177 18 6 0.000026039 -0.000017126 0.000017544 19 6 0.000030076 -0.000003756 0.000031709 20 6 0.000044124 0.000018586 -0.000006121 21 6 0.000006727 0.000072612 0.000009657 22 6 -0.000020045 -0.000000232 -0.000020165 23 6 -0.000061921 -0.000004625 -0.000000417 24 6 -0.000017757 0.000006163 0.000014367 25 6 0.000014133 -0.000029870 0.000031953 26 6 0.000007897 -0.000012560 0.000036710 27 6 0.000015142 0.000005309 -0.000047089 28 6 0.000042940 -0.000004783 0.000025475 29 6 -0.000026387 0.000010898 -0.000040075 30 6 0.000012385 0.000003737 -0.000008518 31 6 -0.000090396 -0.000021825 0.000032604 32 1 0.000002603 0.000010015 -0.000022065 33 1 -0.000003576 -0.000002164 0.000014762 34 1 0.000012982 0.000006475 0.000002275 35 1 0.000005308 -0.000002402 -0.000017436 36 1 0.000009431 0.000003924 0.000006927 37 1 -0.000003948 0.000008507 0.000004833 38 1 -0.000003088 0.000003602 0.000000107 39 1 -0.000007551 0.000001021 0.000000237 40 1 -0.000006368 -0.000001569 0.000002721 41 1 -0.000005399 0.000001552 -0.000005381 42 1 0.000010818 -0.000012166 -0.000014355 43 1 -0.000002135 -0.000010170 0.000005024 44 1 0.000002424 -0.000008529 0.000007986 45 1 0.000007611 0.000010825 -0.000020585 46 1 0.000011247 0.000003327 0.000003156 47 1 -0.000006003 -0.000004063 0.000000341 48 1 -0.000006514 -0.000000062 -0.000002359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090396 RMS 0.000026489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058834 RMS 0.000014539 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= -5.51D-07 DEPred=-6.44D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 6.44D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00262 0.00375 0.00578 0.00658 0.00910 Eigenvalues --- 0.01009 0.01184 0.01319 0.01514 0.01672 Eigenvalues --- 0.01696 0.01708 0.01796 0.01873 0.01986 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02171 0.02180 0.02188 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02248 Eigenvalues --- 0.02260 0.02394 0.02440 0.02502 0.02552 Eigenvalues --- 0.02598 0.02723 0.03977 0.04885 0.05106 Eigenvalues --- 0.05469 0.05642 0.05682 0.05912 0.06235 Eigenvalues --- 0.06447 0.07516 0.08441 0.09176 0.12671 Eigenvalues --- 0.14701 0.15951 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16053 0.16077 0.16201 0.16867 Eigenvalues --- 0.17283 0.18749 0.20198 0.21972 0.22334 Eigenvalues --- 0.22523 0.22839 0.23353 0.23638 0.24118 Eigenvalues --- 0.24147 0.24522 0.24842 0.24979 0.24996 Eigenvalues --- 0.25016 0.25152 0.25243 0.25870 0.27255 Eigenvalues --- 0.27408 0.28282 0.28940 0.29378 0.29578 Eigenvalues --- 0.30657 0.32327 0.33033 0.34196 0.34406 Eigenvalues --- 0.34452 0.34491 0.34563 0.34832 0.35315 Eigenvalues --- 0.35339 0.35353 0.35387 0.35437 0.35477 Eigenvalues --- 0.35556 0.35778 0.35886 0.35891 0.36063 Eigenvalues --- 0.36656 0.39737 0.41131 0.41541 0.42239 Eigenvalues --- 0.42843 0.43293 0.44601 0.45400 0.45898 Eigenvalues --- 0.46547 0.47060 0.47361 0.47569 0.47649 Eigenvalues --- 0.47688 0.47978 0.48789 0.49450 0.52002 Eigenvalues --- 0.52693 0.53104 0.55203 0.56338 0.60318 Eigenvalues --- 0.62346 0.65179 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.00472697D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17173 0.01722 0.10178 -0.19209 -0.06957 RFO-DIIS coefs: -0.02062 0.00225 -0.00106 -0.00963 Iteration 1 RMS(Cart)= 0.00208526 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30515 0.00004 -0.00010 0.00015 0.00005 3.30520 R2 3.23625 -0.00002 0.00007 -0.00010 -0.00003 3.23623 R3 2.55773 0.00001 -0.00002 0.00001 -0.00002 2.55771 R4 2.53753 -0.00003 0.00001 -0.00004 -0.00003 2.53750 R5 2.66314 -0.00002 0.00002 -0.00005 -0.00003 2.66311 R6 1.84561 0.00000 0.00004 -0.00001 0.00003 1.84564 R7 2.55286 -0.00005 0.00009 -0.00017 -0.00008 2.55278 R8 2.73028 0.00002 0.00001 0.00005 0.00006 2.73034 R9 2.53361 0.00004 -0.00007 0.00010 0.00003 2.53364 R10 2.45217 -0.00000 -0.00001 0.00002 0.00001 2.45218 R11 2.59982 0.00003 -0.00006 0.00009 0.00003 2.59985 R12 2.50111 0.00001 -0.00001 0.00002 0.00001 2.50112 R13 2.50227 -0.00001 0.00004 -0.00004 0.00000 2.50227 R14 2.55792 0.00001 -0.00005 0.00005 -0.00000 2.55792 R15 2.19873 0.00006 -0.00003 0.00006 0.00003 2.19876 R16 2.94132 0.00001 -0.00006 0.00005 -0.00001 2.94132 R17 2.92864 0.00004 -0.00008 0.00019 0.00011 2.92875 R18 2.89453 0.00003 -0.00010 0.00020 0.00010 2.89464 R19 2.89076 -0.00000 0.00006 -0.00004 0.00001 2.89077 R20 2.83999 -0.00002 0.00008 -0.00010 -0.00002 2.83997 R21 2.06891 -0.00002 0.00006 -0.00011 -0.00005 2.06886 R22 2.06446 -0.00000 0.00000 -0.00001 -0.00001 2.06446 R23 2.05754 -0.00001 0.00002 -0.00003 -0.00001 2.05752 R24 2.63700 -0.00002 0.00001 0.00000 0.00002 2.63702 R25 2.63772 0.00005 -0.00008 0.00013 0.00005 2.63778 R26 2.06166 0.00001 -0.00004 0.00005 0.00001 2.06168 R27 2.06586 -0.00001 0.00001 -0.00004 -0.00003 2.06583 R28 2.06565 -0.00001 0.00000 -0.00002 -0.00002 2.06563 R29 2.61885 -0.00001 -0.00001 -0.00003 -0.00004 2.61882 R30 2.63059 -0.00002 0.00004 -0.00006 -0.00001 2.63058 R31 2.04912 -0.00000 0.00001 -0.00002 -0.00001 2.04911 R32 2.59530 0.00000 0.00000 0.00001 0.00001 2.59531 R33 2.77360 0.00001 0.00003 0.00002 0.00004 2.77364 R34 2.62422 0.00002 0.00002 0.00003 0.00005 2.62427 R35 2.04818 0.00001 -0.00000 0.00002 0.00002 2.04820 R36 2.62255 0.00003 -0.00004 0.00006 0.00002 2.62256 R37 2.04959 0.00001 -0.00001 0.00003 0.00002 2.04961 R38 2.04239 -0.00001 0.00003 -0.00006 -0.00003 2.04236 R39 2.04317 0.00000 -0.00000 0.00001 0.00001 2.04318 R40 2.65239 0.00003 -0.00003 0.00009 0.00006 2.65245 R41 2.65238 0.00004 -0.00001 0.00011 0.00010 2.65248 R42 2.04323 -0.00001 0.00003 -0.00005 -0.00002 2.04321 R43 2.61865 0.00000 -0.00004 0.00001 -0.00003 2.61862 R44 2.05096 -0.00002 0.00003 -0.00008 -0.00004 2.05092 R45 2.61978 -0.00002 0.00001 -0.00005 -0.00005 2.61973 R46 2.04985 -0.00001 0.00001 -0.00004 -0.00004 2.04982 R47 2.65194 0.00003 -0.00000 0.00007 0.00007 2.65201 R48 2.05080 -0.00000 0.00001 -0.00001 0.00000 2.05080 R49 2.65018 0.00003 -0.00004 0.00007 0.00004 2.65022 R50 2.05100 -0.00000 0.00002 -0.00000 0.00001 2.05101 R51 2.69966 -0.00004 0.00004 -0.00012 -0.00008 2.69958 A1 1.56216 -0.00001 0.00006 -0.00008 -0.00002 1.56215 A2 1.85971 -0.00000 0.00007 -0.00015 -0.00008 1.85964 A3 2.09158 0.00002 0.00013 0.00003 0.00016 2.09174 A4 1.91268 -0.00002 -0.00002 0.00001 -0.00001 1.91267 A5 2.26685 0.00000 -0.00004 0.00009 0.00005 2.26690 A6 1.95531 -0.00002 0.00009 -0.00011 -0.00002 1.95529 A7 1.79115 -0.00001 0.00019 -0.00023 -0.00004 1.79110 A8 1.79082 -0.00006 0.00032 -0.00044 -0.00013 1.79069 A9 1.87899 0.00000 -0.00008 -0.00004 -0.00011 1.87888 A10 1.90070 0.00002 0.00006 0.00013 0.00018 1.90088 A11 1.93583 0.00000 0.00007 0.00009 0.00016 1.93599 A12 1.92279 -0.00002 0.00013 -0.00016 -0.00003 1.92275 A13 1.90986 -0.00001 0.00007 -0.00018 -0.00011 1.90975 A14 1.91541 0.00001 -0.00025 0.00016 -0.00009 1.91532 A15 1.94110 0.00001 0.00002 -0.00000 0.00002 1.94111 A16 1.94630 -0.00001 0.00008 -0.00012 -0.00003 1.94627 A17 1.85783 -0.00001 0.00007 -0.00005 0.00003 1.85786 A18 1.92592 0.00000 0.00003 0.00000 0.00003 1.92595 A19 1.90675 -0.00000 -0.00009 0.00004 -0.00005 1.90671 A20 1.88347 0.00001 -0.00013 0.00013 0.00000 1.88347 A21 1.91735 0.00004 -0.00003 0.00023 0.00020 1.91755 A22 1.90174 -0.00001 0.00008 -0.00006 0.00002 1.90176 A23 1.88251 -0.00002 -0.00011 -0.00003 -0.00014 1.88236 A24 1.89984 -0.00000 0.00013 0.00001 0.00015 1.89998 A25 1.95500 -0.00001 -0.00019 0.00005 -0.00014 1.95486 A26 1.90676 -0.00000 0.00012 -0.00020 -0.00008 1.90668 A27 2.14217 0.00000 -0.00018 0.00013 -0.00005 2.14212 A28 2.10627 0.00001 0.00010 -0.00003 0.00007 2.10634 A29 2.03469 -0.00001 0.00008 -0.00010 -0.00001 2.03467 A30 1.92321 0.00002 -0.00009 0.00022 0.00013 1.92334 A31 1.92859 -0.00001 0.00003 -0.00009 -0.00006 1.92853 A32 1.92282 -0.00002 0.00005 -0.00014 -0.00009 1.92273 A33 1.89843 -0.00000 0.00002 -0.00001 0.00001 1.89845 A34 1.89641 -0.00000 -0.00002 0.00003 0.00001 1.89642 A35 1.89369 0.00001 0.00001 -0.00001 -0.00000 1.89369 A36 1.98368 0.00001 -0.00007 0.00008 0.00001 1.98369 A37 2.12122 -0.00003 0.00017 -0.00018 -0.00002 2.12120 A38 2.17824 0.00003 -0.00009 0.00010 0.00001 2.17825 A39 2.08190 -0.00001 -0.00003 0.00004 0.00000 2.08191 A40 2.04600 -0.00001 0.00010 -0.00011 -0.00001 2.04599 A41 2.15525 0.00002 -0.00007 0.00008 0.00001 2.15526 A42 2.13212 0.00000 -0.00003 0.00005 0.00001 2.13213 A43 2.05815 0.00000 -0.00002 0.00005 0.00003 2.05818 A44 2.09290 -0.00001 0.00005 -0.00010 -0.00005 2.09285 A45 2.00224 -0.00000 -0.00001 0.00000 -0.00001 2.00223 A46 2.07484 0.00001 -0.00001 0.00005 0.00004 2.07488 A47 2.20602 -0.00001 0.00002 -0.00006 -0.00003 2.20599 A48 2.04854 -0.00000 0.00001 -0.00001 0.00000 2.04854 A49 2.11121 0.00000 0.00000 0.00003 0.00003 2.11124 A50 2.12343 -0.00000 -0.00001 -0.00002 -0.00004 2.12340 A51 2.06623 -0.00000 -0.00001 -0.00000 -0.00001 2.06622 A52 2.12222 0.00000 -0.00000 0.00001 0.00000 2.12223 A53 2.09473 -0.00000 0.00001 -0.00001 0.00001 2.09474 A54 1.92655 0.00004 -0.00017 0.00025 0.00008 1.92663 A55 2.14156 -0.00003 0.00016 -0.00021 -0.00005 2.14151 A56 2.21503 -0.00000 0.00001 -0.00004 -0.00003 2.21500 A57 1.92137 0.00002 -0.00007 0.00010 0.00003 1.92140 A58 2.10909 -0.00002 0.00004 -0.00012 -0.00008 2.10901 A59 2.25266 0.00000 0.00003 0.00002 0.00005 2.25271 A60 2.06865 0.00001 -0.00004 0.00004 -0.00000 2.06865 A61 2.08500 -0.00000 0.00002 -0.00002 0.00000 2.08500 A62 2.12953 -0.00001 0.00002 -0.00002 -0.00000 2.12953 A63 2.12446 -0.00001 0.00002 -0.00007 -0.00005 2.12442 A64 2.08287 0.00000 0.00000 0.00003 0.00003 2.08291 A65 2.07584 0.00001 -0.00002 0.00004 0.00002 2.07586 A66 2.00336 0.00004 -0.00031 0.00043 0.00011 2.00347 A67 2.12255 -0.00003 0.00014 -0.00024 -0.00010 2.12245 A68 2.15725 -0.00002 0.00017 -0.00019 -0.00002 2.15724 A69 2.10805 -0.00001 0.00001 -0.00002 -0.00001 2.10804 A70 2.09960 0.00001 -0.00001 0.00007 0.00006 2.09966 A71 2.07547 -0.00000 -0.00000 -0.00005 -0.00005 2.07541 A72 2.10855 0.00000 -0.00002 0.00003 0.00001 2.10856 A73 2.07384 0.00000 -0.00002 0.00004 0.00001 2.07386 A74 2.10079 -0.00001 0.00004 -0.00007 -0.00002 2.10076 A75 2.08937 -0.00002 0.00005 -0.00010 -0.00005 2.08932 A76 2.10124 0.00000 0.00001 -0.00002 -0.00002 2.10122 A77 2.09256 0.00002 -0.00005 0.00012 0.00007 2.09263 A78 2.08877 -0.00002 0.00006 -0.00012 -0.00006 2.08871 A79 2.10230 0.00000 -0.00002 0.00001 -0.00001 2.10229 A80 2.09212 0.00002 -0.00004 0.00011 0.00007 2.09219 A81 2.09576 0.00003 -0.00008 0.00017 0.00009 2.09585 A82 2.09332 -0.00002 0.00005 -0.00009 -0.00005 2.09327 A83 2.09411 -0.00001 0.00003 -0.00008 -0.00004 2.09406 A84 3.14179 -0.00001 0.00027 -0.00047 -0.00020 3.14159 A85 3.14121 0.00000 0.00002 0.00016 0.00017 3.14139 D1 0.00515 -0.00000 0.00011 -0.00020 -0.00009 0.00506 D2 -3.12647 -0.00000 -0.00002 -0.00016 -0.00018 -3.12665 D3 -0.00433 -0.00000 0.00005 -0.00003 0.00001 -0.00432 D4 3.12558 0.00000 0.00005 0.00019 0.00024 3.12582 D5 -2.85318 -0.00000 -0.00092 0.00017 -0.00075 -2.85393 D6 -0.76864 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0.00026 0.00027 -0.00188 D25 3.13230 0.00001 0.00004 0.00024 0.00028 3.13258 D26 0.01797 -0.00001 -0.00005 -0.00037 -0.00042 0.01754 D27 -3.13335 0.00000 -0.00009 0.00005 -0.00005 -3.13340 D28 -0.00977 0.00000 0.00003 0.00006 0.00009 -0.00968 D29 3.13913 0.00000 -0.00000 0.00008 0.00008 3.13921 D30 -0.93755 0.00001 0.00000 0.00020 0.00020 -0.93735 D31 1.22036 0.00001 0.00012 0.00011 0.00023 1.22058 D32 -3.01279 0.00001 0.00005 0.00018 0.00023 -3.01256 D33 -3.00797 -0.00000 -0.00010 0.00016 0.00006 -3.00791 D34 -0.85007 -0.00000 0.00002 0.00008 0.00009 -0.84998 D35 1.19997 -0.00001 -0.00005 0.00014 0.00009 1.20006 D36 1.16788 0.00001 0.00008 0.00018 0.00026 1.16815 D37 -2.95740 0.00001 0.00020 0.00009 0.00029 -2.95711 D38 -0.90736 0.00001 0.00013 0.00016 0.00029 -0.90707 D39 1.23615 0.00001 -0.00016 0.00013 -0.00003 1.23611 D40 -0.84487 -0.00000 -0.00032 0.00006 -0.00026 -0.84513 D41 -2.95528 0.00001 -0.00045 0.00027 -0.00017 -2.95545 D42 -2.98996 0.00001 -0.00014 0.00006 -0.00008 -2.99004 D43 1.21221 0.00000 -0.00030 -0.00000 -0.00031 1.21190 D44 -0.89820 0.00001 -0.00043 0.00021 -0.00022 -0.89842 D45 -0.88596 -0.00001 -0.00013 -0.00016 -0.00029 -0.88625 D46 -2.96698 -0.00002 -0.00029 -0.00023 -0.00051 -2.96749 D47 1.20579 -0.00001 -0.00041 -0.00001 -0.00043 1.20537 D48 -3.05710 -0.00001 -0.00040 -0.00012 -0.00052 -3.05762 D49 0.07301 -0.00001 -0.00046 -0.00009 -0.00055 0.07246 D50 1.15562 -0.00001 -0.00039 -0.00002 -0.00041 1.15521 D51 -1.99745 -0.00001 -0.00045 0.00001 -0.00044 -1.99789 D52 -0.95619 0.00002 -0.00044 0.00019 -0.00025 -0.95644 D53 2.17392 0.00002 -0.00050 0.00023 -0.00028 2.17365 D54 1.11553 -0.00000 -0.00016 0.00020 0.00004 1.11558 D55 -0.98298 -0.00000 -0.00015 0.00013 -0.00002 -0.98300 D56 -3.07534 0.00000 -0.00021 0.00029 0.00008 -3.07526 D57 -1.05394 0.00001 -0.00031 0.00036 0.00005 -1.05389 D58 3.13073 0.00000 -0.00029 0.00028 -0.00001 3.13072 D59 1.03837 0.00001 -0.00035 0.00044 0.00009 1.03846 D60 -3.12197 -0.00000 -0.00012 0.00017 0.00006 -3.12191 D61 1.06270 -0.00001 -0.00010 0.00010 -0.00000 1.06270 D62 -1.02966 0.00000 -0.00016 0.00026 0.00010 -1.02956 D63 1.87946 -0.00001 -0.00132 -0.00001 -0.00132 1.87813 D64 -1.25101 -0.00001 -0.00146 0.00003 -0.00142 -1.25243 D65 -2.23725 -0.00000 -0.00121 -0.00010 -0.00130 -2.23855 D66 0.91547 -0.00000 -0.00135 -0.00006 -0.00140 0.91407 D67 -0.15503 0.00000 -0.00137 0.00003 -0.00134 -0.15637 D68 2.99768 -0.00000 -0.00151 0.00007 -0.00144 2.99625 D69 -0.00737 -0.00000 -0.00022 0.00009 -0.00013 -0.00750 D70 3.12610 0.00000 -0.00007 -0.00003 -0.00010 3.12600 D71 -3.13792 -0.00000 -0.00016 0.00006 -0.00010 -3.13803 D72 -0.00445 -0.00000 -0.00001 -0.00006 -0.00007 -0.00452 D73 -3.12836 0.00000 0.00002 0.00011 0.00013 -3.12823 D74 0.01983 -0.00000 0.00006 0.00004 0.00010 0.01993 D75 0.00243 0.00000 -0.00004 0.00014 0.00010 0.00253 D76 -3.13256 0.00000 -0.00000 0.00008 0.00007 -3.13249 D77 3.13658 0.00000 0.00018 -0.00015 0.00003 3.13661 D78 -0.00264 0.00000 0.00012 -0.00011 0.00001 -0.00263 D79 0.00295 -0.00000 0.00003 -0.00003 -0.00001 0.00295 D80 -3.13627 -0.00000 -0.00003 0.00000 -0.00002 -3.13630 D81 0.00090 -0.00000 0.00007 -0.00013 -0.00007 0.00084 D82 -3.14086 0.00000 -0.00003 0.00002 -0.00001 -3.14087 D83 3.13576 -0.00000 0.00003 -0.00006 -0.00003 3.13573 D84 -0.00600 0.00000 -0.00007 0.00009 0.00003 -0.00597 D85 0.00294 0.00000 -0.00018 0.00024 0.00006 0.00300 D86 -3.12573 -0.00000 -0.00019 0.00000 -0.00019 -3.12592 D87 3.13016 0.00000 0.00012 0.00001 0.00013 3.13030 D88 0.00149 -0.00000 0.00011 -0.00023 -0.00011 0.00138 D89 -2.96229 -0.00001 -0.00094 -0.00059 -0.00153 -2.96382 D90 0.18148 -0.00001 -0.00080 -0.00084 -0.00164 0.17984 D91 0.19421 -0.00001 -0.00126 -0.00035 -0.00161 0.19260 D92 -2.94520 -0.00001 -0.00112 -0.00060 -0.00172 -2.94692 D93 -3.14075 -0.00000 0.00009 -0.00014 -0.00005 -3.14080 D94 0.00070 0.00000 0.00000 0.00005 0.00005 0.00075 D95 -0.00155 -0.00000 0.00014 -0.00017 -0.00003 -0.00158 D96 3.13990 0.00000 0.00006 0.00001 0.00007 3.13997 D97 3.13890 0.00000 -0.00013 0.00022 0.00009 3.13899 D98 -0.00255 0.00000 -0.00005 0.00003 -0.00001 -0.00256 D99 -0.00252 0.00000 -0.00004 0.00007 0.00003 -0.00249 D100 3.13921 -0.00000 0.00005 -0.00012 -0.00007 3.13914 D101 -3.13135 -0.00000 0.00003 -0.00020 -0.00017 -3.13151 D102 0.02315 -0.00000 -0.00002 -0.00024 -0.00026 0.02289 D103 0.00807 0.00000 -0.00011 0.00005 -0.00006 0.00801 D104 -3.12062 -0.00000 -0.00016 0.00001 -0.00015 -3.12077 D105 3.13314 0.00000 -0.00005 0.00019 0.00015 3.13329 D106 -0.00484 0.00000 -0.00005 0.00020 0.00015 -0.00468 D107 -0.00633 -0.00000 0.00009 -0.00005 0.00004 -0.00629 D108 3.13888 -0.00000 0.00008 -0.00004 0.00004 3.13892 D109 -0.00440 0.00000 0.00006 -0.00002 0.00004 -0.00436 D110 -3.13959 0.00000 -0.00001 0.00001 -0.00001 -3.13960 D111 3.12447 0.00000 0.00011 0.00002 0.00013 3.12460 D112 -0.01073 0.00000 0.00004 0.00005 0.00009 -0.01064 D113 0.00095 0.00000 -0.00003 0.00002 -0.00000 0.00094 D114 -3.13830 -0.00000 0.00000 -0.00002 -0.00001 -3.13832 D115 3.13887 0.00000 -0.00002 0.00001 -0.00001 3.13886 D116 -0.00038 -0.00000 0.00001 -0.00003 -0.00002 -0.00040 D117 -0.00112 -0.00000 0.00001 -0.00001 -0.00000 -0.00112 D118 -3.13989 0.00000 -0.00003 0.00002 -0.00000 -3.13990 D119 3.13411 -0.00000 0.00008 -0.00004 0.00004 3.13415 D120 -0.00467 0.00000 0.00005 -0.00001 0.00004 -0.00463 D121 0.00283 -0.00000 -0.00002 0.00001 -0.00002 0.00282 D122 -3.14158 -0.00000 0.00001 -0.00002 -0.00001 3.14159 D123 -3.14109 0.00000 -0.00005 0.00005 -0.00001 -3.14110 D124 -0.00232 0.00000 -0.00002 0.00001 -0.00000 -0.00232 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.011673 0.000006 NO RMS Displacement 0.002085 0.000004 NO Predicted change in Energy=-1.957127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762208 -1.629659 2.628155 2 9 0 -3.562817 -1.019694 1.750952 3 9 0 -6.953128 -0.907166 -1.481976 4 8 0 -0.769555 0.276163 -1.202550 5 7 0 -2.140012 1.986623 0.764172 6 7 0 1.556698 -1.068156 0.257940 7 7 0 -1.856183 2.697051 -0.349197 8 7 0 -3.728552 3.485451 0.630093 9 7 0 8.614544 0.925646 -1.746766 10 6 0 -1.497983 -0.215813 -0.101026 11 6 0 -0.872795 -1.581822 0.306136 12 6 0 -1.383029 0.794264 1.068804 13 6 0 -2.971643 -0.418818 -0.466338 14 6 0 -0.801917 -2.535975 -0.887448 15 6 0 0.489635 -1.404683 0.915200 16 6 0 -3.934317 -0.804476 0.467368 17 6 0 -3.417404 -0.207838 -1.772166 18 6 0 2.656333 -0.963303 1.078049 19 6 0 -5.274327 -0.975246 0.158012 20 6 0 -4.751856 -0.368019 -2.134608 21 6 0 -3.262759 2.458789 1.324614 22 6 0 2.412392 -1.231042 2.402803 23 6 0 -5.659902 -0.749296 -1.156819 24 6 0 3.943573 -0.572085 0.491328 25 6 0 -2.837708 3.584253 -0.384230 26 6 0 5.140630 -0.648979 1.220215 27 6 0 3.982969 -0.105997 -0.832073 28 6 0 6.343642 -0.263263 0.650837 29 6 0 5.180607 0.280857 -1.413313 30 6 0 6.368579 0.205213 -0.671811 31 6 0 7.606393 0.602161 -1.264278 32 1 0 -1.530505 -2.008217 1.070450 33 1 0 -0.332692 1.064474 1.200164 34 1 0 -1.767375 0.384044 2.001258 35 1 0 -0.133839 -2.135013 -1.651100 36 1 0 -1.793725 -2.675213 -1.325623 37 1 0 -0.423595 -3.510705 -0.568697 38 1 0 -0.986080 1.225566 -1.277617 39 1 0 -2.685958 0.084150 -2.517502 40 1 0 -5.988639 -1.271442 0.917470 41 1 0 -5.088080 -0.202254 -3.152373 42 1 0 -3.689057 2.036241 2.223385 43 1 0 3.095748 -1.205449 3.240280 44 1 0 -2.902186 4.327364 -1.166960 45 1 0 5.138539 -1.024316 2.238543 46 1 0 3.057139 -0.049705 -1.394462 47 1 0 7.265695 -0.327098 1.219591 48 1 0 5.203893 0.643249 -2.436108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455040 0.000000 3 F 8.771635 4.686010 0.000000 4 O 4.544530 4.266700 6.301977 0.000000 5 N 4.997480 3.469302 6.048577 2.944796 0.000000 6 N 2.562113 5.332998 8.687368 3.058051 4.822200 7 N 5.868647 4.597544 6.344478 2.787413 1.350872 8 N 7.093908 4.645442 5.844126 4.734319 2.188132 9 N 9.344982 12.818209 15.677426 9.422277 11.094635 10 C 3.815214 2.887834 5.669532 1.409256 2.451835 11 C 2.840298 3.104786 6.373614 2.395600 3.814373 12 C 3.592913 2.916717 6.358249 2.409113 1.444834 13 C 4.998367 2.372112 4.137901 2.423674 2.826997 14 C 3.953146 4.108872 6.390921 2.829921 4.997223 15 C 1.749036 4.155606 7.835093 2.982560 4.294043 16 C 5.235196 1.353484 3.594956 3.737931 3.331345 17 C 6.233262 3.618372 3.615883 2.751331 3.588928 18 C 2.536645 6.255701 9.944778 4.298152 5.639637 19 C 6.555121 2.338525 2.347886 4.869304 4.354771 20 C 7.394630 4.115346 2.358433 4.140342 4.557302 21 C 5.883450 3.517335 5.729347 4.167311 1.340745 22 C 1.712538 6.014374 10.144425 5.039347 5.810582 23 C 7.506302 3.595277 1.342789 4.996915 4.854389 24 C 3.975623 7.624493 11.079002 5.079598 6.605409 25 C 7.015607 5.126511 6.189876 3.986272 2.087589 26 C 4.702617 8.727491 12.394655 6.454143 7.756424 27 C 4.966691 8.027810 10.984646 4.782236 6.664679 28 C 6.076943 9.996017 13.482121 7.370454 8.777654 29 C 6.285363 9.388901 12.191949 5.953895 7.825761 30 C 6.759285 10.295766 13.392595 7.158189 8.810879 31 C 8.183821 11.682177 14.639163 8.382516 10.051057 32 H 2.797550 2.360202 6.093605 3.311188 4.052661 33 H 3.239802 3.883404 7.410222 2.566187 2.075296 34 H 3.293447 2.292759 6.379041 3.357331 2.058519 35 H 4.401172 4.957396 6.931010 2.533594 5.181327 36 H 4.822690 3.916088 5.456178 3.126450 5.120535 37 H 3.894140 4.630402 7.088533 3.855104 5.911281 38 H 5.144305 4.566508 6.340029 0.976670 2.465698 39 H 6.426879 4.495226 4.501529 2.332074 3.832342 40 H 6.973428 2.577341 2.611566 5.841953 5.044841 41 H 8.347327 5.199734 2.601063 4.762390 5.368577 42 H 5.780694 3.094813 5.748695 4.833053 2.128687 43 H 2.449502 6.825620 11.107141 6.072436 6.613140 44 H 7.957186 6.127126 6.626437 4.578385 3.128777 45 H 4.435145 8.715007 12.651655 6.959736 8.013540 46 H 4.893303 7.393127 10.047305 3.845336 5.984706 47 H 6.780565 10.863641 14.484815 8.414032 9.696805 48 H 7.109250 9.856574 12.292571 6.110523 8.122769 6 7 8 9 10 6 N 0.000000 7 N 5.117925 0.000000 8 N 6.986251 2.255293 0.000000 9 N 7.603110 10.711078 12.827863 0.000000 10 C 3.191618 2.945280 4.382845 10.308957 0.000000 11 C 2.483669 4.439061 5.825595 10.025537 1.556477 12 C 3.573249 2.419752 3.596726 10.387307 1.549829 13 C 4.631640 3.311587 4.125335 11.734002 1.531776 14 C 3.004907 5.365235 6.864815 10.069308 2.546786 15 C 1.297638 4.891398 6.464348 8.861751 2.529180 16 C 5.501330 4.152843 4.297940 12.859611 2.570081 17 C 5.440879 3.591744 4.416791 12.085247 2.544985 18 C 1.375780 5.983145 7.794795 6.859153 4.382613 19 C 6.832388 5.042492 4.744481 14.147165 3.860649 20 C 6.783239 4.579003 4.851800 13.434457 3.840093 21 C 6.066655 2.199288 1.324144 12.363422 3.507190 22 C 2.314991 6.420603 7.943488 7.767684 4.752987 23 C 7.360878 5.195944 4.985605 14.384480 4.326762 24 C 2.449026 6.710507 8.680113 5.391681 5.485285 25 C 6.431804 1.323536 1.353594 11.835487 4.039254 26 C 3.734468 7.912924 9.803272 4.832235 6.782662 27 C 2.828545 6.495071 8.631569 4.832436 5.530581 28 C 4.870016 8.775002 10.747203 3.509843 7.877730 29 C 4.212557 7.515767 9.685971 3.509824 6.824393 30 C 5.063606 8.600003 10.696119 2.592086 7.898472 31 C 6.458011 9.734797 11.848332 1.163531 9.214765 32 H 3.327869 4.925547 5.933441 10.930063 2.141524 33 H 3.000949 2.717876 4.209273 9.421077 2.165671 34 H 4.024613 3.298867 3.917274 11.051030 2.202725 35 H 2.764151 5.292471 7.050916 9.268818 2.819033 36 H 4.039262 5.460634 6.747012 11.021597 2.763286 37 H 3.251297 6.374694 7.829817 10.136913 3.497047 38 H 3.752975 1.945330 4.033310 9.616757 1.929763 39 H 5.199136 3.495329 4.750074 11.357970 2.709358 40 H 7.576835 5.867757 5.274335 15.005942 4.724159 41 H 7.518849 5.168067 5.454772 13.820629 4.711655 42 H 6.404546 3.227115 2.154147 12.975905 3.908381 43 H 3.358851 7.255031 8.682666 7.737525 5.765941 44 H 7.143083 2.102565 2.149673 12.022600 4.873239 45 H 4.093201 8.334933 10.077222 5.636279 7.083127 46 H 2.453365 5.725206 7.914654 5.653333 4.738112 47 H 5.836659 9.737312 11.651459 3.491136 8.863322 48 H 4.846528 7.643165 9.862468 3.491057 7.148828 11 12 13 14 15 11 C 0.000000 12 C 2.547113 0.000000 13 C 2.520805 2.520301 0.000000 14 C 1.529730 3.905777 3.060620 0.000000 15 C 1.502848 2.892375 3.855000 2.489471 0.000000 16 C 3.162780 3.070303 1.395450 3.826950 4.486887 17 C 3.561209 3.635106 1.395851 3.611609 4.890739 18 C 3.665127 4.405176 5.861374 4.277378 2.217186 19 C 4.445600 4.370687 2.449853 4.850908 5.829323 20 C 4.741062 4.791841 2.440259 4.675196 6.152173 21 C 4.803724 2.523781 3.401894 5.991379 5.401342 22 C 3.912992 4.504069 6.154633 4.781253 2.437234 23 C 5.074419 5.062372 2.795124 5.183126 6.522239 24 C 4.924557 5.529293 6.982895 5.317665 3.578068 25 C 5.570083 3.465752 4.006153 6.469533 6.135895 26 C 6.153618 6.683114 8.288933 6.581555 4.721851 27 C 5.201156 5.763483 6.971244 5.366842 4.116178 28 C 7.344003 7.809898 9.383326 7.654446 5.970102 29 C 6.562755 7.036036 8.236837 6.633375 5.501657 30 C 7.522458 7.966439 9.363299 7.679623 6.298599 31 C 8.895651 9.289235 10.657107 8.982737 7.708812 32 H 1.094792 2.806359 2.639088 2.154700 2.114078 33 H 2.844974 1.092464 3.455639 4.188260 2.618045 34 H 2.745604 1.088795 2.860748 4.219389 3.077850 35 H 2.163989 4.187960 3.521664 1.090992 2.740072 36 H 2.169391 4.235471 2.686481 1.093192 3.442277 37 H 2.165111 4.704750 4.007842 1.093082 2.733362 38 H 3.225296 2.418528 2.702708 3.786203 3.728859 39 H 3.746459 3.881169 2.131165 3.615486 4.907592 40 H 5.161582 5.049919 3.426976 5.635500 6.479645 41 H 5.624333 5.704277 3.426513 5.380272 7.007274 42 H 4.969664 2.862400 3.711685 6.238431 5.568912 43 H 4.949767 5.364104 7.153394 5.830972 3.498216 44 H 6.419262 4.448514 4.798118 7.182943 6.978266 45 H 6.338860 6.870689 8.570767 6.880839 4.848528 46 H 4.547945 5.147335 6.110963 4.618540 3.709795 47 H 8.285153 8.722421 10.375638 8.625840 6.867957 48 H 7.028298 7.462892 8.476282 6.969617 6.135920 16 17 18 19 20 16 C 0.000000 17 C 2.374592 0.000000 18 C 6.620787 6.751646 0.000000 19 C 1.385818 2.786156 7.983857 0.000000 20 C 2.762091 1.392044 8.096715 2.428541 0.000000 21 C 3.440168 4.089604 6.841576 4.147284 4.708978 22 C 6.648953 7.243192 1.373377 8.011876 8.524046 23 C 2.370374 2.387599 8.613954 1.388706 1.387801 24 C 7.881353 7.709738 1.467747 9.232731 9.085575 25 C 4.603120 4.079506 7.280317 5.198093 4.727393 26 C 9.107449 9.076833 2.508136 10.474066 10.449644 27 C 8.053560 7.460540 2.478609 9.350582 8.835294 28 C 10.293833 10.057436 3.777409 11.650193 11.440269 29 C 9.369991 8.619361 3.758561 10.646713 9.979736 30 C 10.414742 9.856310 4.267108 11.731979 11.230870 31 C 11.754369 11.065177 5.695636 13.054656 12.426787 32 H 2.755179 3.857747 4.315265 3.989458 4.831123 33 H 4.123307 4.468665 3.614009 5.446677 5.718544 34 H 2.908785 4.160727 4.715597 4.188548 5.155397 35 H 4.549930 3.809259 4.075073 5.571585 4.968111 36 H 3.361043 2.987252 5.339596 4.147970 3.837726 37 H 4.552173 4.617376 4.322844 5.521437 5.573365 38 H 3.982228 2.865408 4.858753 5.029281 4.177920 39 H 3.355221 1.084341 6.524202 3.870446 2.149186 40 H 2.154273 3.869967 8.651952 1.083859 3.414819 41 H 3.846605 2.167063 8.857291 3.404535 1.084606 42 H 3.348644 4.590655 7.111472 3.980942 5.089412 43 H 7.567802 8.278949 2.219676 8.922529 9.548592 44 H 5.483804 4.604322 7.995521 5.958211 5.138506 45 H 9.246734 9.484544 2.740769 10.618794 10.833978 46 H 7.274376 6.487478 2.666199 8.525264 7.850449 47 H 11.235390 11.094748 4.655214 12.601555 12.476933 48 H 9.697059 8.688609 4.628215 10.915222 10.011518 21 22 23 24 25 21 C 0.000000 22 C 6.854537 0.000000 23 C 4.711223 8.835435 0.000000 24 C 7.862047 2.536234 9.745487 0.000000 25 C 2.089853 7.649717 5.228894 8.001720 0.000000 26 C 8.960249 3.029950 11.059469 1.403615 9.173242 27 C 7.983107 3.767872 9.669760 1.403630 7.767892 28 C 10.007321 4.411430 12.148618 2.425107 10.008593 29 C 9.139478 4.950919 10.892366 2.425988 8.732972 30 C 10.090936 5.212245 12.076037 2.799596 9.811031 31 C 11.326424 6.617081 13.335387 4.228150 10.897091 32 H 4.797859 4.233864 4.857729 5.688883 5.924576 33 H 3.247290 3.775079 6.101172 4.633273 3.890334 34 H 2.645485 4.498910 5.139035 5.984062 4.132494 35 H 6.304604 4.871816 5.718557 4.863952 6.451811 36 H 5.961527 5.803293 4.322612 6.375033 6.415375 37 H 6.876070 4.697818 5.948965 5.369478 7.496693 38 H 3.670928 5.579429 5.075361 5.537345 3.128909 39 H 4.553402 7.206407 3.374972 7.309882 4.101780 40 H 4.637975 8.531422 2.164112 9.965919 5.933007 41 H 5.518728 9.390179 2.146735 9.745978 5.202348 42 H 1.080772 6.923511 4.803044 8.249875 3.149729 43 H 7.584658 1.081202 9.808362 2.945624 8.442999 44 H 3.135207 8.478433 5.777334 8.580148 1.081220 45 H 9.140519 2.738904 11.323005 2.164536 9.578014 46 H 7.323048 4.028707 8.748298 2.148220 6.998246 47 H 10.891306 5.076580 13.149017 3.409821 10.952153 48 H 9.440520 5.892411 11.027139 3.411058 8.804945 26 27 28 29 30 26 C 0.000000 27 C 2.418035 0.000000 28 C 1.385715 2.792227 0.000000 29 C 2.793145 1.386302 2.430932 0.000000 30 C 2.411901 2.411155 1.403385 1.402435 0.000000 31 C 3.717262 3.717188 2.451767 2.451507 1.428554 32 H 6.809846 6.134854 8.076084 7.513186 8.386315 33 H 5.735292 4.911712 6.829208 6.151486 7.010681 34 H 7.028350 6.429180 8.248105 7.742377 8.565689 35 H 6.186500 4.662169 7.124614 5.842628 6.979764 36 H 7.659778 6.341502 8.714392 7.575443 8.680295 37 H 6.507709 5.574872 7.604514 6.818826 7.742887 38 H 6.876748 5.163624 7.724012 6.240105 7.449774 39 H 8.704222 6.881236 9.575632 7.946116 9.241529 40 H 11.150774 10.190787 12.376295 11.514957 12.546201 41 H 11.133086 9.363599 12.047921 10.426104 11.729205 42 H 9.283326 8.531412 10.412285 9.745660 10.625012 43 H 2.927775 4.310454 4.259313 5.311466 5.292055 44 H 9.754460 8.195865 10.481583 9.042480 10.157971 45 H 1.085299 3.406953 2.133608 3.878311 3.390413 46 H 3.396557 1.084717 3.876848 2.149126 3.398947 47 H 2.149304 3.877435 1.085236 3.413119 2.159994 48 H 3.878473 2.150571 3.413212 1.085348 2.158960 31 32 33 34 35 31 C 0.000000 32 H 9.785087 0.000000 33 H 8.325640 3.300456 0.000000 34 H 9.928687 2.577872 1.778497 0.000000 35 H 8.219060 3.061631 4.290217 4.727981 0.000000 36 H 9.955257 2.501066 4.743361 4.519722 1.775661 37 H 9.048767 2.483852 4.906057 4.855871 1.774284 38 H 8.615068 4.033258 2.567540 3.474134 3.487018 39 H 10.381300 4.311203 4.507763 4.620922 3.491224 40 H 13.895874 4.521195 6.125860 4.662006 6.451511 41 H 12.859301 5.809481 6.569847 6.158794 5.525747 42 H 11.908298 4.727182 3.640948 2.544004 6.711972 43 H 6.626041 5.172506 4.590079 5.264184 5.934638 44 H 11.149746 6.857631 4.780379 5.184127 7.047017 45 H 4.583174 6.841685 5.947743 7.052051 6.645370 46 H 4.597563 5.563995 4.411851 5.915657 3.820565 47 H 2.673799 8.956648 7.724788 9.094674 8.140180 48 H 2.673364 8.042284 6.637294 8.267768 6.068473 36 37 38 39 40 36 H 0.000000 37 H 1.774328 0.000000 38 H 3.983801 4.821952 0.000000 39 H 3.135401 4.673233 2.393685 0.000000 40 H 4.959773 6.180026 6.006584 4.954227 0.000000 41 H 4.506142 6.275241 4.730728 2.501056 4.303231 42 H 6.195607 7.016237 4.496698 5.224259 4.234885 43 H 6.849425 5.675234 6.556108 8.260947 9.376881 44 H 7.091540 8.242370 3.647583 4.458204 6.724408 45 H 7.967749 6.708208 7.411903 9.223416 11.208051 46 H 5.516241 4.977541 4.241178 5.853401 9.416145 47 H 9.698704 8.512256 8.760057 10.638157 13.291368 48 H 7.823811 7.239556 6.324315 7.910054 11.839988 41 42 43 44 45 41 H 0.000000 42 H 5.988898 0.000000 43 H 10.432998 7.587899 0.000000 44 H 5.407165 4.166875 9.274212 0.000000 45 H 11.589715 9.343109 2.282385 10.241640 0.000000 46 H 8.334154 7.934176 4.776826 7.397570 4.298931 47 H 13.105167 11.251648 4.716264 11.434398 2.459506 48 H 10.351455 10.135870 6.331141 8.993996 4.963607 46 47 48 46 H 0.000000 47 H 4.962072 0.000000 48 H 2.484706 4.307752 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866171 0.0627948 0.0601813 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1493435235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0950819752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000036 -0.000100 0.000035 Rot= 1.000000 0.000027 -0.000006 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1354 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2729 1980. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278736 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014131 -0.000015471 0.000040624 2 9 -0.000000094 -0.000005580 0.000016260 3 9 0.000019452 0.000004004 0.000004458 4 8 -0.000051399 0.000019474 0.000015720 5 7 0.000011009 -0.000018635 -0.000013210 6 7 -0.000025060 -0.000006590 -0.000007998 7 7 -0.000019519 -0.000034888 -0.000006499 8 7 -0.000005477 0.000018418 0.000028118 9 7 0.000020959 0.000013421 -0.000016184 10 6 0.000021263 0.000044133 -0.000037374 11 6 0.000001154 -0.000040642 0.000046382 12 6 -0.000004524 0.000008026 0.000013190 13 6 0.000003659 -0.000007841 0.000051942 14 6 0.000003205 0.000014865 0.000003442 15 6 0.000008728 0.000017007 -0.000072273 16 6 0.000007393 0.000017388 -0.000042078 17 6 -0.000017874 0.000001507 -0.000013568 18 6 0.000035004 0.000006439 0.000014294 19 6 0.000002558 -0.000002140 0.000004060 20 6 0.000032840 0.000011662 -0.000003637 21 6 -0.000022537 0.000002542 -0.000001624 22 6 -0.000017887 -0.000001509 -0.000015231 23 6 -0.000042289 -0.000011810 0.000013359 24 6 -0.000017560 0.000001887 -0.000003229 25 6 0.000024448 0.000003399 -0.000008060 26 6 -0.000012114 -0.000004944 0.000007716 27 6 0.000003461 -0.000010563 0.000005824 28 6 0.000028677 0.000006547 -0.000008646 29 6 -0.000005007 0.000008159 -0.000016680 30 6 -0.000000004 0.000002861 0.000000104 31 6 -0.000025664 -0.000019043 0.000017784 32 1 0.000001805 0.000006852 -0.000011925 33 1 0.000000721 -0.000000410 -0.000000834 34 1 0.000014641 -0.000000501 0.000006256 35 1 0.000000592 -0.000001406 -0.000006811 36 1 -0.000000112 0.000002358 -0.000000111 37 1 -0.000000577 0.000000295 0.000001834 38 1 0.000019192 -0.000012870 0.000008345 39 1 -0.000002312 0.000001574 -0.000002965 40 1 -0.000000604 -0.000000209 0.000000339 41 1 -0.000003278 0.000000856 0.000002274 42 1 0.000004120 -0.000016894 -0.000005605 43 1 -0.000003639 -0.000006353 0.000000331 44 1 0.000000076 0.000001049 0.000004665 45 1 0.000003700 0.000004555 -0.000010752 46 1 -0.000002224 0.000000574 0.000001684 47 1 -0.000003657 -0.000000502 -0.000007350 48 1 0.000000624 -0.000001053 0.000003639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072273 RMS 0.000017071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065991 RMS 0.000009850 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= -1.57D-07 DEPred=-1.96D-07 R= 8.03D-01 Trust test= 8.03D-01 RLast= 6.34D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00210 0.00370 0.00577 0.00660 0.00895 Eigenvalues --- 0.01009 0.01160 0.01319 0.01515 0.01675 Eigenvalues --- 0.01705 0.01725 0.01797 0.01901 0.01997 Eigenvalues --- 0.02055 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02172 0.02176 0.02190 0.02198 Eigenvalues --- 0.02202 0.02221 0.02224 0.02241 0.02248 Eigenvalues --- 0.02260 0.02414 0.02482 0.02502 0.02547 Eigenvalues --- 0.02728 0.03021 0.03985 0.04902 0.05133 Eigenvalues --- 0.05482 0.05636 0.05680 0.05902 0.06221 Eigenvalues --- 0.06622 0.07786 0.08240 0.09206 0.12710 Eigenvalues --- 0.14728 0.15920 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16019 0.16092 0.16233 0.16949 Eigenvalues --- 0.17274 0.18844 0.20396 0.21976 0.22335 Eigenvalues --- 0.22621 0.23210 0.23552 0.23650 0.24032 Eigenvalues --- 0.24190 0.24633 0.24787 0.24921 0.24996 Eigenvalues --- 0.25003 0.25162 0.25727 0.25955 0.27174 Eigenvalues --- 0.27472 0.28344 0.29281 0.29352 0.30512 Eigenvalues --- 0.32158 0.32911 0.33235 0.34220 0.34422 Eigenvalues --- 0.34452 0.34491 0.34554 0.34800 0.35282 Eigenvalues --- 0.35342 0.35350 0.35398 0.35440 0.35489 Eigenvalues --- 0.35564 0.35824 0.35888 0.35893 0.36143 Eigenvalues --- 0.36599 0.40637 0.41112 0.41540 0.42272 Eigenvalues --- 0.42846 0.43092 0.44680 0.45277 0.46084 Eigenvalues --- 0.46529 0.46856 0.47364 0.47563 0.47700 Eigenvalues --- 0.47914 0.48315 0.49175 0.49957 0.51997 Eigenvalues --- 0.52733 0.53513 0.55163 0.56221 0.60354 Eigenvalues --- 0.62389 0.65278 1.25840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.64269379D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14311 0.28431 -0.24588 -0.19769 -0.09604 RFO-DIIS coefs: 0.02106 0.05365 0.01148 0.00642 0.01958 Iteration 1 RMS(Cart)= 0.00075462 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30520 0.00004 0.00011 0.00002 0.00013 3.30533 R2 3.23623 -0.00001 0.00007 -0.00010 -0.00003 3.23620 R3 2.55771 0.00001 0.00007 -0.00004 0.00003 2.55775 R4 2.53750 -0.00002 -0.00012 0.00006 -0.00006 2.53744 R5 2.66311 -0.00003 -0.00012 0.00004 -0.00009 2.66302 R6 1.84564 -0.00002 0.00000 -0.00002 -0.00002 1.84562 R7 2.55278 -0.00001 -0.00002 -0.00002 -0.00005 2.55273 R8 2.73034 -0.00003 -0.00007 0.00003 -0.00004 2.73030 R9 2.53364 0.00001 0.00008 -0.00005 0.00003 2.53367 R10 2.45218 -0.00001 -0.00007 0.00005 -0.00003 2.45215 R11 2.59985 0.00003 0.00001 0.00004 0.00005 2.59990 R12 2.50112 -0.00000 0.00001 -0.00001 -0.00000 2.50112 R13 2.50227 0.00001 -0.00009 0.00008 -0.00000 2.50226 R14 2.55792 0.00002 -0.00001 0.00004 0.00003 2.55795 R15 2.19876 0.00003 -0.00000 0.00003 0.00002 2.19878 R16 2.94132 0.00002 0.00014 -0.00006 0.00008 2.94139 R17 2.92875 -0.00003 0.00003 -0.00006 -0.00004 2.92872 R18 2.89464 -0.00001 0.00016 -0.00016 0.00001 2.89464 R19 2.89077 -0.00001 0.00006 -0.00009 -0.00003 2.89074 R20 2.83997 -0.00001 -0.00002 -0.00001 -0.00003 2.83994 R21 2.06886 -0.00001 -0.00003 -0.00000 -0.00004 2.06882 R22 2.06446 0.00000 0.00001 -0.00001 -0.00000 2.06446 R23 2.05752 -0.00000 -0.00002 0.00002 -0.00000 2.05752 R24 2.63702 -0.00002 0.00004 -0.00008 -0.00004 2.63698 R25 2.63778 0.00002 0.00006 -0.00001 0.00005 2.63783 R26 2.06168 0.00000 -0.00000 0.00001 0.00001 2.06169 R27 2.06583 -0.00000 -0.00003 0.00001 -0.00001 2.06582 R28 2.06563 0.00000 -0.00002 0.00001 -0.00001 2.06562 R29 2.61882 0.00000 -0.00005 0.00004 -0.00001 2.61880 R30 2.63058 -0.00002 -0.00003 -0.00001 -0.00004 2.63054 R31 2.04911 0.00000 -0.00000 0.00001 0.00000 2.04911 R32 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Maximum Force 0.000066 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004725 0.000006 NO RMS Displacement 0.000755 0.000004 NO Predicted change in Energy=-7.821595D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762099 -1.629630 2.627877 2 9 0 -3.562620 -1.019866 1.750923 3 9 0 -6.953168 -0.907478 -1.481754 4 8 0 -0.769804 0.276638 -1.202717 5 7 0 -2.140466 1.986472 0.764216 6 7 0 1.556845 -1.068098 0.257691 7 7 0 -1.857120 2.696837 -0.349285 8 7 0 -3.728773 3.485672 0.631090 9 7 0 8.614927 0.924962 -1.746651 10 6 0 -1.497990 -0.215565 -0.101192 11 6 0 -0.872695 -1.581644 0.305733 12 6 0 -1.383092 0.794363 1.068746 13 6 0 -2.971678 -0.418690 -0.466340 14 6 0 -0.801725 -2.535496 -0.888068 15 6 0 0.489703 -1.404547 0.914835 16 6 0 -3.934241 -0.804517 0.467377 17 6 0 -3.417577 -0.207672 -1.772142 18 6 0 2.656398 -0.963221 1.077950 19 6 0 -5.274247 -0.975448 0.158120 20 6 0 -4.752021 -0.367962 -2.134492 21 6 0 -3.262923 2.458751 1.325184 22 6 0 2.412265 -1.230921 2.402675 23 6 0 -5.659978 -0.749447 -1.156669 24 6 0 3.943723 -0.572091 0.491358 25 6 0 -2.838388 3.584348 -0.383671 26 6 0 5.140561 -0.647939 1.220740 27 6 0 3.983446 -0.107272 -0.832492 28 6 0 6.343673 -0.262449 0.651398 29 6 0 5.181161 0.279360 -1.413704 30 6 0 6.368900 0.204742 -0.671705 31 6 0 7.606804 0.601418 -1.264112 32 1 0 -1.530426 -2.008233 1.069892 33 1 0 -0.332812 1.064883 1.199922 34 1 0 -1.767098 0.383976 2.001264 35 1 0 -0.133537 -2.134448 -1.651585 36 1 0 -1.793503 -2.674563 -1.326352 37 1 0 -0.423525 -3.510311 -0.569440 38 1 0 -0.986307 1.226053 -1.277552 39 1 0 -2.686222 0.084437 -2.517522 40 1 0 -5.988474 -1.271811 0.917596 41 1 0 -5.088350 -0.202182 -3.152224 42 1 0 -3.688881 2.036060 2.224041 43 1 0 3.095517 -1.205444 3.240241 44 1 0 -2.903066 4.327537 -1.166307 45 1 0 5.138243 -1.022221 2.239437 46 1 0 3.057782 -0.051799 -1.395222 47 1 0 7.265550 -0.325471 1.220517 48 1 0 5.204706 0.640748 -2.436844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454666 0.000000 3 F 8.771312 4.686005 0.000000 4 O 4.544671 4.266700 6.301903 0.000000 5 N 4.997431 3.469032 6.048258 2.944668 0.000000 6 N 2.562171 5.333009 8.687450 3.058497 4.822559 7 N 5.868741 4.597117 6.343759 2.787107 1.350847 8 N 7.093758 4.645590 5.844707 4.734579 2.188159 9 N 9.345017 12.818269 15.677805 9.422811 11.095482 10 C 3.815154 2.887893 5.669538 1.409211 2.451668 11 C 2.840283 3.104813 6.373520 2.395666 3.814302 12 C 3.592837 2.916700 6.358228 2.409088 1.444811 13 C 4.998164 2.372105 4.137903 2.423629 2.826657 14 C 3.953227 4.109008 6.390865 2.829862 4.997046 15 C 1.749106 4.155519 7.834989 2.982746 4.294123 16 C 5.234900 1.353502 3.594945 3.737883 3.330971 17 C 6.233123 3.618381 3.615862 2.751273 3.588648 18 C 2.536679 6.255580 9.944795 4.298553 5.639949 19 C 6.554779 2.338517 2.347889 4.869251 4.354413 20 C 7.394422 4.115349 2.358430 4.140262 4.556982 21 C 5.883253 3.517364 5.729600 4.167439 1.340762 22 C 1.712523 6.014032 10.144198 5.039559 5.810640 23 C 7.506036 3.595292 1.342757 4.996876 4.854072 24 C 3.975656 7.624447 11.079165 5.080115 6.605911 25 C 7.015590 5.126382 6.189806 3.986329 2.087569 26 C 4.702625 8.727244 12.394721 6.454487 7.756410 27 C 4.966770 8.028074 10.985053 4.783079 6.665999 28 C 6.076975 9.995863 13.482299 7.370883 8.777869 29 C 6.285437 9.389172 12.192422 5.954705 7.827118 30 C 6.759318 10.295819 13.392935 7.158788 8.811682 31 C 8.183834 11.682253 14.639567 8.383127 10.051953 32 H 2.797557 2.360187 6.093331 3.311183 4.052562 33 H 3.240106 3.883483 7.410176 2.566119 2.075278 34 H 3.293037 2.292889 6.379231 3.357322 2.058564 35 H 4.401227 4.957617 6.931210 2.533704 5.181298 36 H 4.822749 3.916301 5.456087 3.126153 5.120167 37 H 3.894291 4.630369 7.088250 3.855117 5.911104 38 H 5.144339 4.566530 6.340117 0.976659 2.465590 39 H 6.426825 4.495240 4.501504 2.332019 3.832153 40 H 6.973043 2.577340 2.611561 5.841912 5.044512 41 H 8.347151 5.199741 2.601050 4.762319 5.368308 42 H 5.780276 3.094910 5.749166 4.833140 2.128647 43 H 2.449442 6.825196 11.106849 6.072656 6.613211 44 H 7.957204 6.126986 6.626328 4.578418 3.128747 45 H 4.435140 8.714566 12.651587 6.959919 8.012997 46 H 4.893366 7.393585 10.047825 3.846472 5.986610 47 H 6.780587 10.863368 14.484921 8.414364 9.696723 48 H 7.109343 9.857029 12.293214 6.111499 8.124611 6 7 8 9 10 6 N 0.000000 7 N 5.118429 0.000000 8 N 6.986702 2.255323 0.000000 9 N 7.603038 10.712420 12.828788 0.000000 10 C 3.191806 2.944929 4.383125 10.309191 0.000000 11 C 2.483687 4.438866 5.825867 10.025483 1.556519 12 C 3.573485 2.419694 3.596791 10.387679 1.549810 13 C 4.631789 3.310958 4.125723 11.734308 1.531779 14 C 3.004808 5.364834 6.865123 10.069025 2.546770 15 C 1.297624 4.891516 6.464541 8.861681 2.529212 16 C 5.501406 4.152210 4.298226 12.859807 2.570108 17 C 5.441087 3.591061 4.417370 12.085721 2.544986 18 C 1.375806 5.983717 7.795046 6.859130 4.382728 19 C 6.832446 5.041814 4.744870 14.147397 3.860671 20 C 6.783400 4.578253 4.852419 13.434931 3.840085 21 C 6.066990 2.199276 1.324141 12.364141 3.507351 22 C 2.314998 6.420921 7.943370 7.767738 4.752936 23 C 7.361011 5.195235 4.986168 14.384875 4.326801 24 C 2.449043 6.711360 8.680562 5.391659 5.485478 25 C 6.432315 1.323535 1.353611 11.836742 4.039282 26 C 3.734571 7.913283 9.803036 4.832250 6.782685 27 C 2.828441 6.496825 8.633055 4.832371 5.531064 28 C 4.870092 8.775634 10.747231 3.509869 7.877834 29 C 4.212466 7.517618 9.687545 3.509758 6.824858 30 C 5.063574 8.601273 10.696952 2.592076 7.898741 31 C 6.457955 9.736198 11.849304 1.163544 9.215049 32 H 3.327877 4.925289 5.933656 10.929992 2.141530 33 H 3.001368 2.717873 4.209078 9.421459 2.165660 34 H 4.024570 3.298865 3.917405 11.051062 2.202769 35 H 2.764024 5.292262 7.051389 9.268475 2.819142 36 H 4.039152 5.459912 6.747248 11.021281 2.763153 37 H 3.251217 6.374350 7.830052 10.136621 3.497010 38 H 3.753361 1.945045 4.033598 9.617401 1.929742 39 H 5.199400 3.494752 4.750692 11.358551 2.709345 40 H 7.576860 5.867132 5.274655 15.006110 4.724197 41 H 7.519039 5.167361 5.455473 13.821211 4.711652 42 H 6.404684 3.227070 2.154173 12.976310 3.908520 43 H 3.358866 7.255420 8.682464 7.737674 5.765878 44 H 7.143630 2.102548 2.149689 12.024078 4.873241 45 H 4.093389 8.334745 10.076301 5.636288 7.082995 46 H 2.453120 5.727586 7.916878 5.653266 4.738817 47 H 5.836766 9.737645 11.651067 3.491202 8.863330 48 H 4.846397 7.645573 9.864727 3.490952 7.149452 11 12 13 14 15 11 C 0.000000 12 C 2.547175 0.000000 13 C 2.520771 2.520236 0.000000 14 C 1.529716 3.905774 3.060623 0.000000 15 C 1.502830 2.892448 3.854960 2.489436 0.000000 16 C 3.162771 3.070249 1.395428 3.827032 4.486818 17 C 3.561150 3.635086 1.395877 3.611514 4.890726 18 C 3.665142 4.405299 5.861449 4.277370 2.217193 19 C 4.445551 4.370648 2.449848 4.850949 5.829225 20 C 4.740980 4.791807 2.440272 4.675106 6.152120 21 C 4.803880 2.523829 3.402066 5.991534 5.401450 22 C 3.912945 4.503985 6.154495 4.781280 2.437224 23 C 5.074371 5.062368 2.795159 5.183120 6.522182 24 C 4.924585 5.529515 6.983086 5.317618 3.578068 25 C 5.570161 3.465750 4.006110 6.469537 6.136073 26 C 6.153722 6.682917 8.288981 6.581847 4.721918 27 C 5.201099 5.764319 6.971714 5.366304 4.116104 28 C 7.344095 7.809860 9.383470 7.654633 5.970155 29 C 6.562695 7.036845 8.237326 6.632845 5.501583 30 C 7.522451 7.966819 9.363612 7.679426 6.298562 31 C 8.895622 9.289654 10.657455 8.982483 7.708751 32 H 1.094773 2.806466 2.638913 2.154674 2.114096 33 H 2.845198 1.092463 3.455579 4.188354 2.618376 34 H 2.745623 1.088792 2.860831 4.219420 3.077710 35 H 2.164034 4.188022 3.521885 1.090997 2.740018 36 H 2.169345 4.235372 2.686388 1.093186 3.442221 37 H 2.165049 4.704746 4.007721 1.093080 2.733368 38 H 3.225346 2.418451 2.702765 3.786161 3.728971 39 H 3.746395 3.881168 2.131190 3.615314 4.907612 40 H 5.161547 5.049898 3.426975 5.635573 6.479538 41 H 5.624245 5.704264 3.426536 5.380140 7.007234 42 H 4.969767 2.862374 3.711917 6.238591 5.568874 43 H 4.949705 5.364006 7.153222 5.830992 3.498203 44 H 6.419323 4.448494 4.798055 7.182915 6.978454 45 H 6.339049 6.870102 8.570665 6.881461 4.848677 46 H 4.547782 5.148639 6.111613 4.617548 3.709626 47 H 8.285278 8.722159 10.375693 8.626197 6.868038 48 H 7.028197 7.464036 8.476942 6.968820 6.135816 16 17 18 19 20 16 C 0.000000 17 C 2.374576 0.000000 18 C 6.620764 6.751819 0.000000 19 C 1.385811 2.786147 7.983819 0.000000 20 C 2.762076 1.392024 8.096839 2.428544 0.000000 21 C 3.440265 4.089886 6.841738 4.147432 4.709255 22 C 6.648710 7.243149 1.373376 8.011602 8.523942 23 C 2.370384 2.387611 8.614019 1.388717 1.387823 24 C 7.881429 7.710057 1.467747 9.232807 9.085853 25 C 4.602968 4.079550 7.280755 5.197951 4.727380 26 C 9.107366 9.077054 2.508158 10.473999 10.449840 27 C 8.053917 7.461110 2.478607 9.350931 8.835811 28 C 10.293844 10.057761 3.777436 11.650225 11.440574 29 C 9.370368 8.619976 3.758560 10.647099 9.980314 30 C 10.414933 9.856784 4.267096 11.732192 11.231324 31 C 11.754592 11.065700 5.695601 13.054912 12.427302 32 H 2.755047 3.857528 4.315277 3.989256 4.830863 33 H 4.123296 4.468595 3.614341 5.446658 5.718459 34 H 2.908923 4.160856 4.715376 4.188712 5.155546 35 H 4.550173 3.809452 4.075031 5.571823 4.968307 36 H 3.361145 2.986955 5.339567 4.148039 3.837490 37 H 4.552080 4.617170 4.322903 5.521266 5.573116 38 H 3.982249 2.865530 4.859075 5.029333 4.178018 39 H 3.355207 1.084343 6.524462 3.870438 2.149163 40 H 2.154283 3.869960 8.651865 1.083862 3.414820 41 H 3.846594 2.167057 8.857465 3.404538 1.084611 42 H 3.348873 4.591015 7.111383 3.981281 5.089833 43 H 7.567498 8.278885 2.219684 8.922181 9.548455 44 H 5.483632 4.604333 7.996026 5.958041 5.138456 45 H 9.246489 9.484636 2.740818 10.618569 10.834050 46 H 7.274905 6.488193 2.666155 8.525767 7.851083 47 H 11.235302 11.095003 4.655247 12.601494 12.477175 48 H 9.697610 8.689385 4.628214 10.915786 10.012259 21 22 23 24 25 21 C 0.000000 22 C 6.854373 0.000000 23 C 4.711476 8.835262 0.000000 24 C 7.862380 2.536249 9.745692 0.000000 25 C 2.089829 7.649831 5.228831 8.002418 0.000000 26 C 8.959965 3.029924 11.059567 1.403628 9.173332 27 C 7.984354 3.767957 9.670217 1.403643 7.769615 28 C 10.007277 4.411448 12.148823 2.425128 10.008969 29 C 9.140777 4.951008 10.892878 2.426000 8.734820 30 C 10.091588 5.212284 12.076406 2.799583 9.812179 31 C 11.327185 6.617101 13.335812 4.228115 10.898398 32 H 4.797986 4.233833 4.857501 5.688895 5.924574 33 H 3.247169 3.775286 6.101148 4.633627 3.890165 34 H 2.645613 4.498456 5.139231 5.983926 4.132549 35 H 6.304895 4.871807 5.718804 4.863868 6.452012 36 H 5.961607 5.803295 4.322556 6.374968 6.415170 37 H 6.876153 4.697957 5.948751 5.369477 7.496683 38 H 3.671071 5.579524 5.075471 5.537830 3.129023 39 H 4.553718 7.206461 3.374983 7.310305 4.101933 40 H 4.638087 8.531094 2.164104 9.965934 5.932843 41 H 5.519052 9.390125 2.146742 9.746326 5.202406 42 H 1.080764 6.923082 4.803485 8.249927 3.149714 43 H 7.584427 1.081202 9.808131 2.945667 8.443109 44 H 3.135185 8.478610 5.777233 8.580951 1.081217 45 H 9.139618 2.738824 11.322964 2.164550 9.577464 46 H 7.324943 4.028777 8.748883 2.148204 7.000687 47 H 10.890895 5.076584 13.149146 3.409842 10.952154 48 H 9.442390 5.892522 11.027821 3.411073 8.807477 26 27 28 29 30 26 C 0.000000 27 C 2.418056 0.000000 28 C 1.385724 2.792254 0.000000 29 C 2.793174 1.386295 2.430974 0.000000 30 C 2.411893 2.411140 1.403391 1.402446 0.000000 31 C 3.717221 3.717158 2.451723 2.451499 1.428532 32 H 6.809936 6.134778 8.076158 7.513104 8.386285 33 H 5.735155 4.912712 6.829212 6.152396 7.011118 34 H 7.027790 6.429639 8.247704 7.742819 8.565709 35 H 6.186766 4.661534 7.124771 5.842009 6.979517 36 H 7.660034 6.340979 8.714552 7.574908 8.680080 37 H 6.508223 5.574160 7.604868 6.818130 7.742682 38 H 6.876905 5.164715 7.724318 6.241188 7.450450 39 H 8.704568 6.881900 9.576084 7.946831 9.242119 40 H 11.150630 10.191082 12.376248 11.515287 12.546346 41 H 11.133379 9.364168 12.048333 10.426753 11.729755 42 H 9.282753 8.532343 10.411940 9.746631 10.625349 43 H 2.927696 4.310633 4.259327 5.311662 5.292163 44 H 9.754654 8.197744 10.482089 9.044537 10.159302 45 H 1.085282 3.406969 2.133584 3.878323 3.390384 46 H 3.396558 1.084710 3.876868 2.149127 3.398940 47 H 2.149317 3.877456 1.085231 3.413154 2.160003 48 H 3.878498 2.150571 3.413246 1.085344 2.158973 31 32 33 34 35 31 C 0.000000 32 H 9.785031 0.000000 33 H 8.326090 3.300792 0.000000 34 H 9.928747 2.578010 1.778471 0.000000 35 H 8.218758 3.061645 4.290283 4.728033 0.000000 36 H 9.954984 2.501038 4.743325 4.519777 1.775666 37 H 9.048485 2.483723 4.906248 4.855840 1.774297 38 H 8.615794 4.033257 2.567277 3.474099 3.487131 39 H 10.381941 4.310995 4.507683 4.621033 3.491347 40 H 13.896058 4.521029 6.125876 4.662187 6.451754 41 H 12.859925 5.809209 6.569762 6.158956 5.525916 42 H 11.908733 4.727292 3.640770 2.544063 6.712235 43 H 6.626134 5.172450 4.590286 5.263682 5.934628 44 H 11.151273 6.857602 4.780183 5.184167 7.047200 45 H 4.583105 6.841871 5.947187 7.051089 6.645958 46 H 4.597552 5.563818 4.413375 5.916543 3.819380 47 H 2.673754 8.956761 7.724546 9.094043 8.140507 48 H 2.673373 8.042158 6.638528 8.268542 6.067551 36 37 38 39 40 36 H 0.000000 37 H 1.774324 0.000000 38 H 3.983560 4.821959 0.000000 39 H 3.134951 4.673011 2.393851 0.000000 40 H 4.959920 6.179872 6.006636 4.954222 0.000000 41 H 4.505830 6.274957 4.730857 2.501043 4.303228 42 H 6.195782 7.016289 4.496796 5.224613 4.235202 43 H 6.849423 5.675363 6.556213 8.261001 9.376459 44 H 7.091273 8.242343 3.647676 4.458329 6.724217 45 H 7.968323 6.709221 7.411751 9.223644 11.207738 46 H 5.515306 4.976215 4.242806 5.854204 9.416597 47 H 9.699031 8.512874 8.760178 10.638549 13.291218 48 H 7.823005 7.238471 6.325755 7.910925 11.840500 41 42 43 44 45 41 H 0.000000 42 H 5.989363 0.000000 43 H 10.432921 7.587362 0.000000 44 H 5.407188 4.166873 9.274402 0.000000 45 H 11.589895 9.341918 2.282084 10.241174 0.000000 46 H 8.334815 7.935722 4.777012 7.400181 4.298928 47 H 13.105530 11.250931 4.716228 11.434516 2.459490 48 H 10.352260 10.137388 6.331382 8.996812 4.963616 46 47 48 46 H 0.000000 47 H 4.962086 0.000000 48 H 2.484729 4.307778 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866335 0.0627892 0.0601796 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1334617229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0792010729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000031 -0.000070 0.000022 Rot= 1.000000 -0.000009 -0.000003 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3222 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2443 669. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278745 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008074 -0.000000028 0.000012746 2 9 -0.000000796 0.000000075 0.000009229 3 9 -0.000002006 0.000002168 0.000000657 4 8 -0.000015495 0.000003635 0.000003542 5 7 -0.000025691 -0.000007057 0.000000151 6 7 -0.000018722 0.000005319 0.000004363 7 7 -0.000002382 0.000013309 0.000017515 8 7 0.000003307 -0.000004937 0.000001436 9 7 0.000001302 -0.000005350 -0.000001661 10 6 0.000002475 0.000008233 -0.000011622 11 6 0.000006505 -0.000014437 0.000016305 12 6 -0.000004322 -0.000005828 -0.000004175 13 6 -0.000002838 -0.000006073 0.000016309 14 6 0.000002595 0.000006451 0.000004548 15 6 0.000004494 0.000000086 -0.000039426 16 6 0.000012621 0.000005270 -0.000019491 17 6 -0.000003106 0.000002754 0.000002110 18 6 0.000025616 0.000009704 0.000009386 19 6 -0.000016097 -0.000000170 -0.000010788 20 6 0.000008284 0.000002509 -0.000001256 21 6 0.000016170 0.000003805 0.000020511 22 6 -0.000007275 -0.000009844 -0.000009817 23 6 -0.000002309 -0.000005507 0.000019742 24 6 -0.000009586 -0.000005115 -0.000008060 25 6 0.000009839 0.000001263 -0.000021534 26 6 -0.000010939 0.000003239 -0.000007300 27 6 0.000001691 -0.000009197 0.000019047 28 6 0.000004418 0.000003839 -0.000016654 29 6 0.000004946 0.000003164 -0.000005616 30 6 -0.000000687 -0.000008745 0.000007341 31 6 0.000001804 0.000015738 -0.000009284 32 1 0.000000136 0.000003915 -0.000000715 33 1 0.000004259 0.000000353 0.000000254 34 1 0.000005696 -0.000000272 0.000002607 35 1 -0.000002216 -0.000000192 -0.000001036 36 1 -0.000002520 -0.000000622 -0.000004412 37 1 0.000001313 -0.000003945 -0.000003485 38 1 0.000006265 -0.000002318 0.000004945 39 1 -0.000001859 0.000002660 -0.000000050 40 1 0.000002714 -0.000000000 0.000001496 41 1 -0.000000999 0.000001373 0.000004542 42 1 0.000000600 -0.000009564 0.000002786 43 1 -0.000000440 -0.000004283 -0.000001593 44 1 -0.000002242 0.000002802 0.000003636 45 1 0.000001586 0.000000506 -0.000001064 46 1 -0.000004441 0.000001518 -0.000002149 47 1 -0.000001116 -0.000000274 -0.000005876 48 1 0.000001374 0.000000065 0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039426 RMS 0.000008718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017007 RMS 0.000004666 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= -8.46D-08 DEPred=-7.82D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.01D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00231 0.00364 0.00531 0.00657 0.00852 Eigenvalues --- 0.01011 0.01076 0.01330 0.01515 0.01632 Eigenvalues --- 0.01705 0.01754 0.01811 0.01839 0.01994 Eigenvalues --- 0.02053 0.02063 0.02123 0.02130 0.02165 Eigenvalues --- 0.02168 0.02172 0.02179 0.02192 0.02197 Eigenvalues --- 0.02202 0.02221 0.02224 0.02243 0.02250 Eigenvalues --- 0.02261 0.02424 0.02492 0.02502 0.02535 Eigenvalues --- 0.02738 0.03533 0.03992 0.04910 0.05125 Eigenvalues --- 0.05509 0.05651 0.05681 0.05897 0.06320 Eigenvalues --- 0.06800 0.07811 0.08583 0.09203 0.12710 Eigenvalues --- 0.14722 0.15713 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16009 0.16052 0.16135 0.16192 0.16958 Eigenvalues --- 0.17398 0.19010 0.20388 0.21978 0.22282 Eigenvalues --- 0.22641 0.22733 0.23497 0.23895 0.24180 Eigenvalues --- 0.24463 0.24653 0.24769 0.24939 0.24996 Eigenvalues --- 0.25004 0.25147 0.25477 0.25973 0.27326 Eigenvalues --- 0.27585 0.28303 0.29343 0.29580 0.30734 Eigenvalues --- 0.32125 0.32884 0.33395 0.34213 0.34394 Eigenvalues --- 0.34452 0.34512 0.34581 0.34825 0.35291 Eigenvalues --- 0.35340 0.35345 0.35406 0.35450 0.35503 Eigenvalues --- 0.35581 0.35840 0.35891 0.35918 0.36111 Eigenvalues --- 0.36739 0.41120 0.41396 0.41562 0.42284 Eigenvalues --- 0.42850 0.43110 0.44543 0.45288 0.46161 Eigenvalues --- 0.46550 0.46840 0.47383 0.47515 0.47747 Eigenvalues --- 0.47969 0.48360 0.49048 0.51137 0.52083 Eigenvalues --- 0.52692 0.53181 0.55334 0.56405 0.60811 Eigenvalues --- 0.63044 0.65838 1.25936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.78320176D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52179 -0.19113 -0.35371 -0.07801 0.00690 RFO-DIIS coefs: 0.07968 0.00794 0.00654 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057530 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00001 0.00010 0.00000 0.00010 3.30544 R2 3.23620 -0.00001 -0.00006 0.00004 -0.00002 3.23618 R3 2.55775 0.00001 0.00000 0.00003 0.00003 2.55778 R4 2.53744 0.00000 -0.00002 -0.00001 -0.00004 2.53740 R5 2.66302 -0.00001 -0.00004 -0.00003 -0.00007 2.66295 R6 1.84562 -0.00000 -0.00001 0.00000 -0.00001 1.84560 R7 2.55273 0.00000 -0.00007 0.00006 -0.00002 2.55271 R8 2.73030 0.00000 0.00001 -0.00002 -0.00001 2.73028 R9 2.53367 -0.00001 0.00003 -0.00003 0.00000 2.53367 R10 2.45215 -0.00001 0.00001 -0.00004 -0.00003 2.45212 R11 2.59990 0.00002 0.00006 -0.00002 0.00005 2.59995 R12 2.50112 -0.00001 0.00000 -0.00001 -0.00001 2.50111 R13 2.50226 0.00001 0.00001 -0.00001 0.00000 2.50227 R14 2.55795 0.00001 0.00004 -0.00001 0.00003 2.55798 R15 2.19878 -0.00000 0.00004 -0.00003 0.00001 2.19879 R16 2.94139 0.00001 0.00005 0.00002 0.00008 2.94147 R17 2.92872 -0.00000 0.00005 -0.00006 -0.00001 2.92871 R18 2.89464 0.00000 0.00006 -0.00003 0.00003 2.89468 R19 2.89074 -0.00000 -0.00003 0.00003 -0.00000 2.89074 R20 2.83994 -0.00001 -0.00004 0.00001 -0.00003 2.83991 R21 2.06882 -0.00000 -0.00006 0.00004 -0.00002 2.06880 R22 2.06446 0.00000 -0.00001 0.00002 0.00001 2.06446 R23 2.05752 -0.00000 -0.00001 0.00000 -0.00001 2.05751 R24 2.63698 -0.00001 -0.00002 -0.00001 -0.00003 2.63695 R25 2.63783 -0.00000 0.00007 -0.00004 0.00003 2.63785 R26 2.06169 -0.00000 0.00002 -0.00002 0.00000 2.06169 R27 2.06582 0.00000 -0.00002 0.00002 -0.00000 2.06582 R28 2.06562 0.00000 -0.00001 0.00002 0.00000 2.06563 R29 2.61880 0.00001 -0.00001 0.00002 0.00001 2.61881 R30 2.63054 -0.00000 -0.00003 0.00001 -0.00003 2.63052 R31 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00001 -0.00001 2.59529 R33 2.77364 -0.00001 0.00000 -0.00002 -0.00001 2.77363 R34 2.62429 -0.00001 0.00002 -0.00003 -0.00001 2.62429 R35 2.04820 -0.00000 0.00001 -0.00001 -0.00000 2.04820 R36 2.62261 0.00000 0.00004 -0.00001 0.00003 2.62263 R37 2.04962 -0.00000 0.00001 -0.00001 0.00000 2.04962 R38 2.04235 0.00000 -0.00003 0.00003 0.00000 2.04235 R39 2.04318 -0.00000 0.00001 -0.00000 0.00000 2.04318 R40 2.65247 -0.00001 0.00005 -0.00005 0.00000 2.65247 R41 2.65250 -0.00002 0.00005 -0.00006 -0.00000 2.65250 R42 2.04320 0.00000 -0.00002 0.00002 0.00000 2.04320 R43 2.61864 0.00001 0.00001 0.00000 0.00002 2.61865 R44 2.05089 0.00000 -0.00005 0.00003 -0.00001 2.05087 R45 2.61972 0.00001 -0.00003 0.00003 0.00000 2.61972 R46 2.04980 0.00000 -0.00002 0.00002 -0.00000 2.04980 R47 2.65202 -0.00001 0.00004 -0.00004 -0.00001 2.65202 R48 2.05079 -0.00000 -0.00001 0.00000 -0.00001 2.05078 R49 2.65024 -0.00000 0.00004 -0.00004 0.00000 2.65024 R50 2.05100 -0.00000 -0.00001 -0.00000 -0.00001 2.05099 R51 2.69953 0.00001 -0.00007 0.00006 -0.00001 2.69953 A1 1.56211 0.00000 -0.00003 0.00002 -0.00002 1.56209 A2 1.85968 0.00000 -0.00003 0.00006 0.00003 1.85970 A3 2.09172 -0.00001 0.00001 -0.00001 -0.00000 2.09171 A4 1.91267 0.00000 0.00000 0.00001 0.00001 1.91268 A5 2.26699 0.00000 0.00007 0.00000 0.00007 2.26706 A6 1.95529 0.00000 -0.00005 0.00007 0.00002 1.95530 A7 1.79110 0.00001 -0.00006 0.00009 0.00003 1.79113 A8 1.79065 0.00001 -0.00015 0.00018 0.00003 1.79067 A9 1.87896 0.00000 0.00004 -0.00003 0.00001 1.87897 A10 1.90092 -0.00000 0.00008 -0.00009 -0.00001 1.90091 A11 1.93598 -0.00000 0.00002 -0.00004 -0.00002 1.93596 A12 1.92280 -0.00001 -0.00004 0.00004 -0.00001 1.92280 A13 1.90967 0.00000 -0.00009 0.00009 0.00000 1.90967 A14 1.91526 0.00000 -0.00000 0.00003 0.00003 1.91528 A15 1.94107 0.00000 -0.00001 -0.00000 -0.00001 1.94106 A16 1.94628 -0.00001 -0.00002 -0.00003 -0.00005 1.94623 A17 1.85783 0.00000 -0.00003 0.00003 0.00000 1.85783 A18 1.92594 0.00000 0.00000 -0.00001 -0.00001 1.92593 A19 1.90671 0.00000 -0.00001 0.00004 0.00003 1.90674 A20 1.88353 0.00000 0.00007 -0.00003 0.00004 1.88357 A21 1.91739 0.00001 -0.00001 0.00000 -0.00001 1.91738 A22 1.90176 -0.00000 -0.00002 -0.00000 -0.00003 1.90173 A23 1.88245 0.00000 0.00003 0.00002 0.00005 1.88250 A24 1.89999 -0.00000 0.00003 -0.00004 -0.00001 1.89998 A25 1.95495 -0.00000 0.00006 -0.00003 0.00004 1.95499 A26 1.90664 -0.00000 -0.00009 0.00005 -0.00004 1.90660 A27 2.14218 0.00002 0.00005 0.00005 0.00010 2.14228 A28 2.10630 -0.00001 -0.00001 -0.00006 -0.00007 2.10624 A29 2.03465 -0.00001 -0.00004 0.00001 -0.00004 2.03461 A30 1.92341 0.00000 0.00014 -0.00011 0.00003 1.92344 A31 1.92849 0.00000 -0.00005 0.00005 -0.00000 1.92849 A32 1.92266 0.00000 -0.00009 0.00007 -0.00001 1.92265 A33 1.89845 -0.00000 -0.00001 -0.00000 -0.00001 1.89845 A34 1.89644 -0.00000 0.00001 -0.00001 -0.00000 1.89644 A35 1.89370 -0.00000 -0.00001 0.00000 -0.00001 1.89369 A36 1.98370 -0.00000 0.00003 -0.00004 -0.00001 1.98369 A37 2.12112 -0.00001 -0.00011 0.00005 -0.00006 2.12106 A38 2.17832 0.00001 0.00008 -0.00001 0.00007 2.17839 A39 2.08190 0.00000 0.00000 0.00001 0.00001 2.08192 A40 2.04596 -0.00001 -0.00004 -0.00000 -0.00004 2.04592 A41 2.15529 0.00000 0.00004 -0.00001 0.00003 2.15532 A42 2.13214 0.00000 0.00002 -0.00001 0.00002 2.13216 A43 2.05818 0.00000 0.00004 -0.00005 -0.00001 2.05817 A44 2.09284 -0.00000 -0.00006 0.00006 -0.00001 2.09284 A45 2.00221 -0.00000 -0.00000 -0.00002 -0.00003 2.00219 A46 2.07488 -0.00000 0.00003 -0.00004 -0.00001 2.07487 A47 2.20601 0.00001 -0.00002 0.00006 0.00004 2.20605 A48 2.04855 -0.00000 -0.00000 0.00001 0.00001 2.04856 A49 2.11127 -0.00000 0.00002 -0.00001 0.00001 2.11128 A50 2.12336 0.00000 -0.00001 -0.00000 -0.00002 2.12335 A51 2.06624 0.00000 -0.00000 0.00002 0.00002 2.06625 A52 2.12224 -0.00000 0.00000 0.00001 0.00001 2.12225 A53 2.09471 -0.00000 -0.00000 -0.00002 -0.00002 2.09468 A54 1.92665 -0.00001 0.00008 -0.00011 -0.00002 1.92663 A55 2.14143 -0.00000 -0.00011 0.00006 -0.00005 2.14138 A56 2.21507 0.00001 0.00003 0.00004 0.00008 2.21514 A57 1.92145 0.00000 0.00006 -0.00002 0.00004 1.92149 A58 2.10894 -0.00000 -0.00009 0.00003 -0.00005 2.10889 A59 2.25273 0.00000 0.00003 -0.00002 0.00001 2.25274 A60 2.06868 0.00000 0.00002 0.00001 0.00003 2.06871 A61 2.08501 -0.00000 -0.00001 0.00001 0.00000 2.08502 A62 2.12949 -0.00000 -0.00001 -0.00002 -0.00003 2.12946 A63 2.12443 0.00001 -0.00003 0.00005 0.00002 2.12445 A64 2.08289 -0.00000 0.00002 -0.00002 -0.00000 2.08289 A65 2.07586 -0.00001 0.00001 -0.00003 -0.00002 2.07585 A66 2.00349 -0.00001 0.00013 -0.00017 -0.00004 2.00346 A67 2.12242 0.00001 -0.00008 0.00010 0.00002 2.12244 A68 2.15724 0.00001 -0.00005 0.00006 0.00002 2.15726 A69 2.10805 0.00000 -0.00000 0.00001 0.00001 2.10805 A70 2.09968 -0.00000 0.00004 -0.00003 0.00002 2.09970 A71 2.07539 -0.00000 -0.00004 0.00002 -0.00002 2.07536 A72 2.10857 0.00000 0.00002 -0.00001 0.00002 2.10859 A73 2.07382 -0.00000 0.00001 -0.00004 -0.00003 2.07379 A74 2.10078 -0.00000 -0.00004 0.00005 0.00001 2.10080 A75 2.08929 0.00000 -0.00006 0.00005 -0.00000 2.08929 A76 2.10123 -0.00000 -0.00001 0.00002 0.00001 2.10124 A77 2.09264 -0.00000 0.00007 -0.00007 -0.00000 2.09264 A78 2.08868 0.00000 -0.00007 0.00006 -0.00001 2.08867 A79 2.10230 0.00000 0.00001 0.00001 0.00002 2.10232 A80 2.09220 -0.00000 0.00006 -0.00007 -0.00001 2.09219 A81 2.09589 -0.00001 0.00009 -0.00009 0.00000 2.09589 A82 2.09323 0.00000 -0.00006 0.00004 -0.00002 2.09321 A83 2.09406 0.00000 -0.00003 0.00005 0.00001 2.09408 A84 3.14176 -0.00001 0.00025 -0.00026 -0.00001 3.14175 A85 3.14113 0.00001 -0.00007 0.00054 0.00047 3.14160 D1 0.00520 -0.00000 0.00001 -0.00012 -0.00010 0.00510 D2 -3.12658 -0.00000 -0.00006 0.00008 0.00002 -3.12656 D3 -0.00443 0.00000 -0.00006 0.00016 0.00010 -0.00433 D4 3.12591 0.00000 0.00011 0.00004 0.00016 3.12607 D5 -2.85382 0.00001 0.00005 0.00017 0.00022 -2.85360 D6 -0.76916 0.00000 0.00006 0.00015 0.00021 -0.76894 D7 1.34052 0.00000 0.00012 0.00010 0.00023 1.34074 D8 3.00610 -0.00000 0.00046 -0.00016 0.00030 3.00640 D9 0.01321 -0.00001 -0.00003 -0.00017 -0.00020 0.01301 D10 -1.01115 -0.00000 -0.00016 0.00006 -0.00010 -1.01126 D11 1.06892 -0.00000 -0.00014 0.00001 -0.00013 1.06878 D12 3.13674 -0.00001 -0.00025 0.00007 -0.00017 3.13656 D13 1.94750 0.00000 0.00044 0.00007 0.00051 1.94801 D14 -2.25561 0.00000 0.00045 0.00002 0.00047 -2.25514 D15 -0.18779 -0.00000 0.00035 0.00009 0.00043 -0.18736 D16 -0.02046 0.00001 0.00005 0.00015 0.00020 -0.02027 D17 3.13008 -0.00000 -0.00005 -0.00001 -0.00006 3.13002 D18 -2.99378 0.00000 -0.00050 0.00014 -0.00036 -2.99414 D19 0.15676 -0.00000 -0.00059 -0.00002 -0.00062 0.15614 D20 -0.00438 0.00000 0.00004 0.00003 0.00007 -0.00430 D21 3.12703 -0.00000 0.00012 -0.00017 -0.00005 3.12698 D22 0.00085 0.00000 -0.00009 0.00010 0.00001 0.00085 D23 -3.12766 -0.00000 -0.00007 -0.00002 -0.00008 -3.12774 D24 -0.00206 0.00000 0.00000 0.00014 0.00014 -0.00192 D25 3.13251 0.00000 0.00005 0.00002 0.00007 3.13258 D26 0.01773 -0.00000 -0.00004 -0.00006 -0.00010 0.01763 D27 -3.13328 0.00000 0.00005 0.00012 0.00017 -3.13311 D28 -0.00967 -0.00000 0.00003 -0.00006 -0.00003 -0.00971 D29 3.13910 0.00000 -0.00003 0.00007 0.00004 3.13914 D30 -0.93716 0.00000 0.00015 0.00002 0.00017 -0.93698 D31 1.22074 -0.00000 0.00013 -0.00001 0.00012 1.22086 D32 -3.01233 -0.00000 0.00018 -0.00004 0.00014 -3.01219 D33 -3.00783 0.00000 0.00005 0.00013 0.00018 -3.00765 D34 -0.84993 0.00000 0.00004 0.00009 0.00013 -0.84980 D35 1.20018 0.00000 0.00009 0.00006 0.00015 1.20033 D36 1.16832 -0.00000 0.00014 0.00001 0.00015 1.16847 D37 -2.95697 -0.00000 0.00013 -0.00003 0.00010 -2.95686 D38 -0.90685 -0.00000 0.00018 -0.00006 0.00012 -0.90673 D39 1.23620 -0.00000 -0.00000 -0.00002 -0.00002 1.23618 D40 -0.84496 -0.00000 0.00002 0.00001 0.00002 -0.84494 D41 -2.95530 0.00000 0.00007 -0.00001 0.00006 -2.95524 D42 -2.98981 -0.00000 0.00007 -0.00009 -0.00002 -2.98983 D43 1.21221 -0.00000 0.00009 -0.00006 0.00003 1.21224 D44 -0.89813 -0.00000 0.00014 -0.00008 0.00006 -0.89806 D45 -0.88613 0.00000 -0.00008 0.00007 -0.00001 -0.88614 D46 -2.96729 0.00000 -0.00006 0.00010 0.00004 -2.96725 D47 1.20556 0.00000 -0.00000 0.00008 0.00008 1.20563 D48 -3.05756 0.00000 0.00002 0.00012 0.00014 -3.05742 D49 0.07255 0.00000 0.00002 0.00012 0.00014 0.07269 D50 1.15524 0.00000 0.00002 0.00012 0.00014 1.15538 D51 -1.99783 -0.00000 0.00002 0.00012 0.00014 -1.99769 D52 -0.95638 0.00000 0.00013 -0.00000 0.00013 -0.95625 D53 2.17373 0.00000 0.00013 0.00000 0.00013 2.17387 D54 1.11574 -0.00000 0.00015 -0.00011 0.00005 1.11579 D55 -0.98287 -0.00000 0.00010 -0.00006 0.00004 -0.98283 D56 -3.07507 -0.00000 0.00020 -0.00015 0.00006 -3.07501 D57 -1.05370 0.00000 0.00018 -0.00006 0.00012 -1.05359 D58 3.13087 0.00000 0.00013 -0.00002 0.00011 3.13098 D59 1.03867 0.00000 0.00023 -0.00010 0.00013 1.03880 D60 -3.12180 -0.00000 0.00010 -0.00004 0.00006 -3.12174 D61 1.06278 0.00000 0.00005 -0.00000 0.00005 1.06283 D62 -1.02942 -0.00000 0.00015 -0.00009 0.00007 -1.02936 D63 1.87796 0.00000 -0.00010 0.00013 0.00003 1.87799 D64 -1.25268 0.00000 -0.00018 0.00035 0.00017 -1.25251 D65 -2.23877 0.00000 -0.00013 0.00011 -0.00002 -2.23879 D66 0.91377 0.00000 -0.00021 0.00032 0.00012 0.91388 D67 -0.15656 0.00000 -0.00009 0.00013 0.00003 -0.15653 D68 2.99598 0.00000 -0.00017 0.00034 0.00017 2.99615 D69 -0.00754 0.00000 0.00000 0.00004 0.00004 -0.00749 D70 3.12606 0.00000 0.00000 0.00003 0.00003 3.12609 D71 -3.13810 0.00000 0.00000 0.00004 0.00005 -3.13805 D72 -0.00450 0.00000 0.00000 0.00003 0.00003 -0.00447 D73 -3.12825 -0.00000 0.00005 -0.00009 -0.00004 -3.12829 D74 0.01992 -0.00000 0.00003 -0.00006 -0.00003 0.01988 D75 0.00255 -0.00000 0.00005 -0.00009 -0.00004 0.00251 D76 -3.13247 -0.00000 0.00002 -0.00006 -0.00003 -3.13250 D77 3.13667 -0.00000 -0.00003 0.00002 -0.00002 3.13665 D78 -0.00258 -0.00000 -0.00002 0.00001 -0.00001 -0.00259 D79 0.00292 0.00000 -0.00003 0.00003 -0.00000 0.00291 D80 -3.13633 0.00000 -0.00002 0.00002 0.00000 -3.13633 D81 0.00079 0.00000 -0.00007 0.00008 0.00002 0.00081 D82 -3.14085 0.00000 0.00002 -0.00000 0.00002 -3.14083 D83 3.13569 0.00000 -0.00004 0.00005 0.00001 3.13570 D84 -0.00596 -0.00000 0.00004 -0.00003 0.00001 -0.00595 D85 0.00307 -0.00000 0.00010 -0.00018 -0.00008 0.00299 D86 -3.12608 -0.00000 -0.00009 -0.00005 -0.00015 -3.12623 D87 3.13042 -0.00000 0.00007 -0.00006 0.00002 3.13044 D88 0.00127 0.00000 -0.00012 0.00007 -0.00005 0.00122 D89 -2.96474 -0.00000 -0.00067 -0.00023 -0.00089 -2.96563 D90 0.17882 -0.00000 -0.00081 -0.00009 -0.00090 0.17792 D91 0.19162 -0.00001 -0.00063 -0.00036 -0.00099 0.19063 D92 -2.94800 -0.00001 -0.00078 -0.00022 -0.00100 -2.94900 D93 -3.14082 0.00000 -0.00005 0.00006 0.00001 -3.14081 D94 0.00075 -0.00000 0.00001 -0.00003 -0.00002 0.00073 D95 -0.00159 0.00000 -0.00006 0.00006 0.00000 -0.00159 D96 3.13998 -0.00000 0.00000 -0.00003 -0.00003 3.13995 D97 3.13904 -0.00000 0.00010 -0.00011 -0.00002 3.13902 D98 -0.00253 0.00000 0.00004 -0.00002 0.00001 -0.00251 D99 -0.00250 -0.00000 0.00001 -0.00003 -0.00002 -0.00252 D100 3.13912 0.00000 -0.00005 0.00006 0.00001 3.13913 D101 -3.13163 -0.00000 -0.00014 0.00008 -0.00006 -3.13169 D102 0.02272 -0.00000 -0.00019 0.00007 -0.00012 0.02260 D103 0.00800 -0.00000 0.00001 -0.00006 -0.00005 0.00795 D104 -3.12084 -0.00000 -0.00004 -0.00007 -0.00011 -3.12095 D105 3.13339 0.00000 0.00013 -0.00008 0.00005 3.13344 D106 -0.00458 0.00000 0.00014 -0.00009 0.00005 -0.00453 D107 -0.00629 0.00000 -0.00001 0.00006 0.00004 -0.00625 D108 3.13893 0.00000 -0.00000 0.00005 0.00004 3.13897 D109 -0.00435 0.00000 -0.00000 0.00003 0.00003 -0.00432 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12466 0.00000 0.00005 0.00004 0.00009 3.12475 D112 -0.01058 0.00000 0.00005 0.00000 0.00006 -0.01052 D113 0.00096 -0.00000 0.00002 -0.00003 -0.00001 0.00095 D114 -3.13834 -0.00000 -0.00002 -0.00000 -0.00002 -3.13836 D115 3.13888 -0.00000 0.00001 -0.00002 -0.00001 3.13886 D116 -0.00042 -0.00000 -0.00003 0.00000 -0.00002 -0.00045 D117 -0.00111 0.00000 0.00001 -0.00000 0.00000 -0.00110 D118 -3.13988 -0.00000 0.00002 -0.00005 -0.00003 -3.13991 D119 3.13416 0.00000 0.00000 0.00004 0.00004 3.13420 D120 -0.00461 -0.00000 0.00001 -0.00001 0.00000 -0.00460 D121 0.00279 -0.00000 -0.00001 -0.00000 -0.00001 0.00278 D122 3.14156 0.00000 -0.00003 0.00004 0.00002 3.14158 D123 -3.14108 -0.00000 0.00002 -0.00002 -0.00000 -3.14109 D124 -0.00231 0.00000 0.00001 0.00002 0.00003 -0.00228 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003623 0.000006 NO RMS Displacement 0.000575 0.000004 NO Predicted change in Energy=-3.325628D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761980 -1.630078 2.627657 2 9 0 -3.562842 -1.019684 1.750987 3 9 0 -6.953330 -0.907334 -1.481735 4 8 0 -0.769988 0.276488 -1.202878 5 7 0 -2.140264 1.986309 0.764248 6 7 0 1.556763 -1.068119 0.257558 7 7 0 -1.856916 2.696752 -0.349189 8 7 0 -3.728040 3.486100 0.631734 9 7 0 8.614877 0.924954 -1.746592 10 6 0 -1.498040 -0.215724 -0.101316 11 6 0 -0.872751 -1.581887 0.305488 12 6 0 -1.382938 0.794145 1.068648 13 6 0 -2.971790 -0.418765 -0.466331 14 6 0 -0.801754 -2.535596 -0.888424 15 6 0 0.489637 -1.404804 0.914576 16 6 0 -3.934398 -0.804428 0.467388 17 6 0 -3.417700 -0.207799 -1.772154 18 6 0 2.656299 -0.963277 1.077888 19 6 0 -5.274422 -0.975291 0.158152 20 6 0 -4.752139 -0.368029 -2.134493 21 6 0 -3.262340 2.458984 1.325645 22 6 0 2.412121 -1.231269 2.402541 23 6 0 -5.660150 -0.749387 -1.156650 24 6 0 3.943612 -0.572002 0.491384 25 6 0 -2.837910 3.584567 -0.383290 26 6 0 5.140301 -0.646858 1.221114 27 6 0 3.983491 -0.108052 -0.832764 28 6 0 6.343413 -0.261303 0.651798 29 6 0 5.181195 0.278648 -1.413955 30 6 0 6.368783 0.204985 -0.671616 31 6 0 7.606682 0.601749 -1.263963 32 1 0 -1.530486 -2.008539 1.069592 33 1 0 -0.332623 1.064617 1.199679 34 1 0 -1.766780 0.383752 2.001226 35 1 0 -0.133509 -2.134511 -1.651872 36 1 0 -1.793514 -2.674570 -1.326775 37 1 0 -0.423622 -3.510467 -0.569878 38 1 0 -0.986284 1.225956 -1.277535 39 1 0 -2.686329 0.084217 -2.517557 40 1 0 -5.988675 -1.271526 0.917653 41 1 0 -5.088461 -0.202307 -3.152238 42 1 0 -3.688213 2.036237 2.224516 43 1 0 3.095343 -1.206007 3.240139 44 1 0 -2.902541 4.327849 -1.165841 45 1 0 5.137888 -1.020355 2.240092 46 1 0 3.057930 -0.053312 -1.395734 47 1 0 7.265170 -0.323554 1.221188 48 1 0 5.204863 0.639344 -2.437332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454797 0.000000 3 F 8.771287 4.685992 0.000000 4 O 4.544769 4.266781 6.301819 0.000000 5 N 4.997356 3.468915 6.048406 2.944610 0.000000 6 N 2.562196 5.333200 8.687501 3.058531 4.822268 7 N 5.868705 4.597045 6.343937 2.787091 1.350836 8 N 7.093608 4.645654 5.845640 4.734711 2.188143 9 N 9.345065 12.818405 15.677898 9.422941 11.095217 10 C 3.815153 2.888042 5.669574 1.409174 2.451653 11 C 2.840270 3.105178 6.373589 2.395681 3.814325 12 C 3.592776 2.916769 6.358361 2.409047 1.444804 13 C 4.998108 2.372118 4.137923 2.423595 2.826684 14 C 3.953234 4.109512 6.391020 2.829790 4.997055 15 C 1.749162 4.155778 7.835021 2.982786 4.294022 16 C 5.234924 1.353520 3.594944 3.737868 3.330954 17 C 6.233053 3.618390 3.615850 2.751180 3.588773 18 C 2.536701 6.255714 9.944836 4.298646 5.639631 19 C 6.554796 2.338504 2.347888 4.869218 4.354466 20 C 7.394346 4.115341 2.358429 4.140149 4.557137 21 C 5.883096 3.517435 5.730348 4.167558 1.340763 22 C 1.712511 6.014107 10.144172 5.039663 5.810423 23 C 7.506021 3.595291 1.342737 4.996824 4.854223 24 C 3.975673 7.624557 11.079215 5.080205 6.605525 25 C 7.015521 5.126382 6.190351 3.986404 2.087579 26 C 4.702635 8.727225 12.394723 6.454442 7.755573 27 C 4.966812 8.028324 10.985175 4.783348 6.666121 28 C 6.077003 9.995862 13.482311 7.370856 8.777082 29 C 6.285486 9.389393 12.192532 5.954925 7.827160 30 C 6.759357 10.295921 13.392993 7.158869 8.811282 31 C 8.183869 11.682347 14.639629 8.383205 10.051547 32 H 2.797534 2.360637 6.093371 3.311167 4.052638 33 H 3.240164 3.883628 7.410286 2.566070 2.075254 34 H 3.292804 2.293053 6.379516 3.357288 2.058589 35 H 4.401219 4.958085 6.931441 2.533696 5.181298 36 H 4.822764 3.916859 5.456266 3.125972 5.120196 37 H 3.894323 4.630887 7.088362 3.855086 5.911116 38 H 5.144307 4.566563 6.340210 0.976651 2.465499 39 H 6.426731 4.495257 4.501489 2.331890 3.832282 40 H 6.973092 2.577312 2.611562 5.841892 5.044531 41 H 8.347058 5.199734 2.601035 4.762191 5.368498 42 H 5.780018 3.094931 5.749947 4.833196 2.128620 43 H 2.449398 6.825226 11.106805 6.072806 6.613054 44 H 7.957150 6.126989 6.626902 4.578502 3.128757 45 H 4.435148 8.714466 12.651574 6.959802 8.011843 46 H 4.893389 7.393940 10.047989 3.846936 5.987219 47 H 6.780608 10.863293 14.484901 8.414268 9.695692 48 H 7.109402 9.857334 12.293374 6.111823 8.124981 6 7 8 9 10 6 N 0.000000 7 N 5.118164 0.000000 8 N 6.986420 2.255302 0.000000 9 N 7.603021 10.712164 12.828231 0.000000 10 C 3.191738 2.944953 4.383350 10.309179 0.000000 11 C 2.483705 4.438912 5.826114 10.025485 1.556560 12 C 3.573196 2.419676 3.596807 10.387443 1.549806 13 C 4.631789 3.311059 4.126213 11.734373 1.531797 14 C 3.004890 5.364849 6.865483 10.069002 2.546794 15 C 1.297608 4.891439 6.464499 8.861665 2.529192 16 C 5.501491 4.152227 4.298630 12.859890 2.570182 17 C 5.441062 3.591280 4.418131 12.085805 2.544967 18 C 1.375832 5.983433 7.794601 6.859137 4.382681 19 C 6.832538 5.041889 4.745481 14.147494 3.860741 20 C 6.783382 4.578483 4.853360 13.435006 3.840073 21 C 6.066714 2.199277 1.324143 12.363664 3.507568 22 C 2.314997 6.420751 7.942979 7.767804 4.752894 23 C 7.361074 5.195426 4.987054 14.384987 4.326856 24 C 2.449053 6.710994 8.679985 5.391672 5.485418 25 C 6.432054 1.323528 1.353626 11.836319 4.039427 26 C 3.734655 7.912435 9.801846 4.832241 6.782498 27 C 2.828346 6.497009 8.633099 4.832382 5.531166 28 C 4.870154 8.774820 10.746051 3.509847 7.877668 29 C 4.212392 7.517709 9.687469 3.509776 6.824925 30 C 5.063566 8.600871 10.696274 2.592077 7.898680 31 C 6.457942 9.735787 11.848590 1.163550 9.214987 32 H 3.327896 4.925369 5.933972 10.929988 2.141557 33 H 3.000989 2.717780 4.208919 9.421134 2.165654 34 H 4.024208 3.298870 3.917475 11.050694 2.202788 35 H 2.764079 5.292279 7.051721 9.268417 2.819204 36 H 4.039202 5.459926 6.747741 11.021226 2.763147 37 H 3.251405 6.374371 7.830390 10.136670 3.497036 38 H 3.753183 1.945010 4.033706 9.617323 1.929722 39 H 5.199323 3.495009 4.751422 11.358630 2.709283 40 H 7.576987 5.867159 5.275152 15.006214 4.724279 41 H 7.518998 5.167641 5.456513 13.821289 4.711627 42 H 6.404352 3.227056 2.154215 12.975773 3.908667 43 H 3.358874 7.255320 8.682062 7.737812 5.765861 44 H 7.143383 2.102553 2.149713 12.023638 4.873385 45 H 4.093554 8.333579 10.074703 5.636251 7.082737 46 H 2.452898 5.728335 7.917541 5.653297 4.739067 47 H 5.836855 9.736570 11.649532 3.491160 8.863098 48 H 4.846287 7.646044 9.865087 3.490973 7.149617 11 12 13 14 15 11 C 0.000000 12 C 2.547200 0.000000 13 C 2.520819 2.520270 0.000000 14 C 1.529715 3.905775 3.060750 0.000000 15 C 1.502813 2.892343 3.854953 2.489416 0.000000 16 C 3.162964 3.070325 1.395414 3.827352 4.486928 17 C 3.561107 3.635148 1.395893 3.611481 4.890667 18 C 3.665170 4.405003 5.861442 4.277464 2.217214 19 C 4.445714 4.370761 2.449859 4.851250 5.829326 20 C 4.740950 4.791896 2.440282 4.675101 6.152068 21 C 4.804113 2.523865 3.402505 5.991863 5.401405 22 C 3.912921 4.503781 6.154437 4.781288 2.437232 23 C 5.074456 5.062508 2.795198 5.183291 6.522227 24 C 4.924609 5.529170 6.983086 5.317714 3.578071 25 C 5.570325 3.465765 4.006431 6.469736 6.136029 26 C 6.153815 6.682244 8.288880 6.582211 4.721982 27 C 5.201047 5.764363 6.971854 5.366064 4.116039 28 C 7.344174 7.809240 9.383391 7.654941 5.970204 29 C 6.562647 7.036824 8.237448 6.632634 5.501525 30 C 7.522463 7.966480 9.363627 7.679479 6.298554 31 C 8.895629 9.289314 10.657474 8.982526 7.708736 32 H 1.094761 2.806565 2.638901 2.154685 2.114101 33 H 2.845224 1.092468 3.455607 4.188292 2.618289 34 H 2.745643 1.088788 2.860930 4.219472 3.077525 35 H 2.164054 4.187997 3.522092 1.090997 2.739971 36 H 2.169342 4.235399 2.686513 1.093185 3.442200 37 H 2.165041 4.704756 4.007805 1.093082 2.733398 38 H 3.225343 2.418340 2.702850 3.786124 3.728887 39 H 3.746272 3.881197 2.131199 3.615123 4.907493 40 H 5.161759 5.050011 3.426982 5.635950 6.479684 41 H 5.624174 5.704358 3.426550 5.380051 7.007151 42 H 4.969941 2.862363 3.712271 6.238886 5.568765 43 H 4.949669 5.363858 7.153165 5.830969 3.498208 44 H 6.419489 4.448505 4.798381 7.183115 6.978418 45 H 6.339226 6.869196 8.570503 6.882072 4.848817 46 H 4.547631 5.149045 6.111863 4.616953 3.709473 47 H 8.285388 8.721370 10.375555 8.626637 6.868112 48 H 7.028109 7.464246 8.477151 6.968415 6.135729 16 17 18 19 20 16 C 0.000000 17 C 2.374551 0.000000 18 C 6.620818 6.751811 0.000000 19 C 1.385816 2.786134 7.983883 0.000000 20 C 2.762051 1.392009 8.096830 2.428531 0.000000 21 C 3.440658 4.090505 6.841312 4.147983 4.709995 22 C 6.648708 7.243093 1.373371 8.011601 8.523877 23 C 2.370390 2.387624 8.614072 1.388712 1.387839 24 C 7.881475 7.710069 1.467740 9.232867 9.085864 25 C 4.603175 4.080091 7.280403 5.198274 4.728002 26 C 9.107310 9.076994 2.508167 10.473978 10.449795 27 C 8.054086 7.461235 2.478597 9.351094 8.835910 28 C 10.293804 10.057720 3.777451 11.650217 11.440546 29 C 9.370514 8.620089 3.758559 10.647244 9.980405 30 C 10.414979 9.856816 4.267100 11.732254 11.231351 31 C 11.754635 11.065741 5.695601 13.054973 12.427339 32 H 2.755237 3.857430 4.315299 3.989409 4.830785 33 H 4.123392 4.468617 3.613979 5.446777 5.718505 34 H 2.909123 4.160993 4.714941 4.188970 5.155745 35 H 4.550510 3.809540 4.075096 5.572159 4.968412 36 H 3.361523 2.986855 5.339641 4.148406 3.837447 37 H 4.552374 4.617097 4.323104 5.521540 5.573059 38 H 3.982285 2.865674 4.858927 5.029395 4.178137 39 H 3.355184 1.084344 6.524427 3.870426 2.149148 40 H 2.154292 3.869947 8.651951 1.083861 3.414809 41 H 3.846570 2.167050 8.857446 3.404521 1.084612 42 H 3.349251 4.591541 7.110884 3.981861 5.090519 43 H 7.567475 8.278842 2.219686 8.922154 9.548394 44 H 5.483834 4.604900 7.995689 5.958362 5.139122 45 H 9.246376 9.484538 2.740850 10.618507 10.833981 46 H 7.275166 6.488400 2.666112 8.526001 7.851241 47 H 11.235203 11.094918 4.655263 12.601435 12.477110 48 H 9.697833 8.689574 4.628212 10.915997 10.012412 21 22 23 24 25 21 C 0.000000 22 C 6.853991 0.000000 23 C 4.712210 8.835249 0.000000 24 C 7.861846 2.536261 9.745755 0.000000 25 C 2.089865 7.649572 5.229367 8.001948 0.000000 26 C 8.958882 3.029896 11.059567 1.403629 9.172291 27 C 7.984389 3.768026 9.670369 1.403641 7.769747 28 C 10.006225 4.411461 12.148837 2.425141 10.007938 29 C 9.140709 4.951087 10.893017 2.426012 8.734839 30 C 10.090991 5.212335 12.076478 2.799595 9.811621 31 C 11.326564 6.617149 13.335889 4.228122 10.897811 32 H 4.798296 4.233799 4.857546 5.688911 5.924784 33 H 3.247056 3.775128 6.101266 4.633184 3.890039 34 H 2.645694 4.498062 5.139505 5.983450 4.132608 35 H 6.305187 4.871791 5.719054 4.863939 6.452204 36 H 5.962060 5.803300 4.322748 6.375039 6.415429 37 H 6.876458 4.698028 5.948873 5.369692 7.496873 38 H 3.671149 5.579433 5.075591 5.537654 3.129095 39 H 4.554285 7.206390 3.374993 7.310299 4.102502 40 H 4.638541 8.531113 2.164091 9.966011 5.933078 41 H 5.519839 9.390052 2.146741 9.746333 5.203121 42 H 1.080765 6.922598 4.804218 8.249328 3.149761 43 H 7.584035 1.081203 9.808104 2.945705 8.442886 44 H 3.135221 8.478371 5.777787 8.580486 1.081217 45 H 9.138154 2.738736 11.322937 2.164554 9.576053 46 H 7.325527 4.028839 8.749092 2.148182 7.001438 47 H 10.889532 5.076576 13.149120 3.409851 10.950799 48 H 9.442702 5.892620 11.028020 3.411083 8.807929 26 27 28 29 30 26 C 0.000000 27 C 2.418045 0.000000 28 C 1.385732 2.792247 0.000000 29 C 2.793175 1.386295 2.430974 0.000000 30 C 2.411894 2.411137 1.403386 1.402448 0.000000 31 C 3.717212 3.717158 2.451703 2.451506 1.428528 32 H 6.810031 6.134717 8.076241 7.513048 8.386295 33 H 5.734327 4.912720 6.828447 6.152318 7.010674 34 H 7.026984 6.429540 8.246956 7.742665 8.565245 35 H 6.187102 4.661240 7.125049 5.841748 6.979538 36 H 7.660362 6.340730 8.714827 7.574673 8.680102 37 H 6.508852 5.573884 7.605415 6.817905 7.742849 38 H 6.876462 5.164887 7.723906 6.241298 7.450271 39 H 8.704497 6.882005 9.576034 7.946928 9.242139 40 H 11.150623 10.191257 12.376253 11.515443 12.546419 41 H 11.133347 9.364249 12.048316 10.426830 11.729783 42 H 9.281620 8.532290 10.410843 9.746486 10.624699 43 H 2.927620 4.310783 4.259335 5.311833 5.292271 44 H 9.753593 8.197901 10.481020 9.044576 10.158726 45 H 1.085275 3.406960 2.133573 3.878318 3.390370 46 H 3.396537 1.084709 3.876861 2.149135 3.398943 47 H 2.149324 3.877445 1.085226 3.413148 2.159993 48 H 3.878493 2.150578 3.413237 1.085339 2.158965 31 32 33 34 35 31 C 0.000000 32 H 9.785035 0.000000 33 H 8.325644 3.300922 0.000000 34 H 9.928282 2.578146 1.778444 0.000000 35 H 8.218768 3.061663 4.290152 4.728038 0.000000 36 H 9.954994 2.501071 4.743279 4.519916 1.775660 37 H 9.048639 2.483706 4.906221 4.855882 1.774298 38 H 8.615619 4.033252 2.567078 3.474011 3.487132 39 H 10.381975 4.310828 4.507655 4.621114 3.491282 40 H 13.896127 4.521253 6.126013 4.662453 6.452144 41 H 12.859967 5.809089 6.569800 6.159157 5.525944 42 H 11.908061 4.727563 3.640649 2.544105 6.712484 43 H 6.626243 5.172390 4.590224 5.263315 5.934591 44 H 11.150660 6.857807 4.780046 5.184222 7.047400 45 H 4.583075 6.842060 5.946096 7.050037 6.646530 46 H 4.597566 5.563659 4.413817 5.916772 3.818675 47 H 2.673722 8.956881 7.723596 9.093122 8.140915 48 H 2.673377 8.042059 6.638708 8.268611 6.067078 36 37 38 39 40 36 H 0.000000 37 H 1.774323 0.000000 38 H 3.983485 4.821937 0.000000 39 H 3.134643 4.672798 2.394029 0.000000 40 H 4.960379 6.180244 6.006678 4.954210 0.000000 41 H 4.505671 6.274809 4.730994 2.501031 4.303211 42 H 6.196229 7.016560 4.496814 5.225075 4.235718 43 H 6.849402 5.675375 6.556180 8.260960 9.376439 44 H 7.091524 8.242536 3.647774 4.458957 6.724446 45 H 7.968896 6.710215 7.411147 9.223539 11.207691 46 H 5.514731 4.975456 4.243367 5.854392 9.416839 47 H 9.699441 8.513628 8.759629 10.638460 13.291170 48 H 7.822573 7.237966 6.326100 7.911100 11.840719 41 42 43 44 45 41 H 0.000000 42 H 5.990096 0.000000 43 H 10.432859 7.586848 0.000000 44 H 5.407988 4.166928 9.274202 0.000000 45 H 11.589851 9.340399 2.281786 10.239734 0.000000 46 H 8.334938 7.936175 4.777177 7.400988 4.298910 47 H 13.105486 11.249529 4.716179 11.433101 2.459477 48 H 10.352390 10.137600 6.331593 8.997319 4.963606 46 47 48 46 H 0.000000 47 H 4.962074 0.000000 48 H 2.484757 4.307761 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866137 0.0627896 0.0601810 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1154102207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0611525340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000037 -0.000007 0.000016 Rot= 1.000000 -0.000022 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2267 83. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278747 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005478 -0.000007109 -0.000007320 2 9 0.000006383 0.000001413 -0.000003170 3 9 -0.000014698 -0.000000552 -0.000001732 4 8 0.000003377 0.000003048 -0.000009690 5 7 -0.000013948 0.000016562 0.000019289 6 7 -0.000003498 0.000001326 0.000005169 7 7 -0.000002022 -0.000003118 -0.000000152 8 7 0.000000269 0.000001145 -0.000002063 9 7 -0.000011941 0.000007757 0.000008976 10 6 -0.000011174 -0.000009193 0.000008913 11 6 0.000003819 0.000009308 -0.000005783 12 6 0.000000886 -0.000009435 -0.000006610 13 6 -0.000001518 -0.000000121 -0.000000837 14 6 -0.000001006 0.000001611 0.000006408 15 6 0.000004087 0.000002561 -0.000002305 16 6 0.000014529 0.000000461 0.000005718 17 6 0.000005621 0.000000268 0.000006696 18 6 0.000009774 0.000004192 0.000000149 19 6 -0.000019107 -0.000000122 -0.000014338 20 6 -0.000008694 -0.000001168 -0.000000448 21 6 0.000013484 -0.000013570 -0.000004024 22 6 -0.000003606 -0.000003683 -0.000001917 23 6 0.000021841 0.000001772 0.000016999 24 6 -0.000004454 -0.000004331 -0.000008652 25 6 0.000005401 0.000001298 0.000006350 26 6 -0.000002647 0.000003996 -0.000011525 27 6 0.000000117 -0.000008038 0.000014559 28 6 -0.000008394 0.000002195 -0.000012578 29 6 0.000006462 0.000002564 0.000001221 30 6 -0.000003871 0.000006256 0.000009841 31 6 0.000019033 -0.000011986 -0.000027880 32 1 -0.000004980 0.000000837 0.000006215 33 1 0.000002897 -0.000001805 -0.000000983 34 1 -0.000002473 -0.000001405 0.000002722 35 1 -0.000002141 0.000001772 0.000001004 36 1 -0.000003451 -0.000000853 -0.000004575 37 1 0.000001022 -0.000003114 -0.000004605 38 1 0.000001224 0.000004262 0.000000901 39 1 -0.000002116 0.000002345 0.000001382 40 1 0.000004311 -0.000000138 0.000003327 41 1 0.000000338 0.000002121 0.000004248 42 1 -0.000001410 -0.000001325 0.000005108 43 1 0.000001103 -0.000001825 -0.000002174 44 1 -0.000002972 0.000002178 0.000004984 45 1 0.000001486 -0.000001640 0.000001519 46 1 -0.000003103 0.000001670 -0.000004375 47 1 0.000000644 -0.000000114 -0.000003190 48 1 -0.000000361 0.000001727 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027880 RMS 0.000007129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020779 RMS 0.000003941 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= -2.65D-08 DEPred=-3.33D-08 R= 7.97D-01 Trust test= 7.97D-01 RLast= 2.48D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00181 0.00360 0.00483 0.00664 0.00717 Eigenvalues --- 0.01011 0.01024 0.01326 0.01515 0.01642 Eigenvalues --- 0.01706 0.01806 0.01813 0.01985 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02170 0.02178 0.02189 0.02197 0.02201 Eigenvalues --- 0.02219 0.02223 0.02243 0.02249 0.02261 Eigenvalues --- 0.02349 0.02422 0.02486 0.02505 0.02723 Eigenvalues --- 0.02747 0.03827 0.04266 0.04911 0.05155 Eigenvalues --- 0.05568 0.05653 0.05689 0.05903 0.06440 Eigenvalues --- 0.06819 0.07839 0.08530 0.09205 0.12714 Eigenvalues --- 0.14772 0.15807 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16020 0.16086 0.16195 0.16287 0.16979 Eigenvalues --- 0.17385 0.19040 0.20381 0.21981 0.22331 Eigenvalues --- 0.22717 0.23020 0.23475 0.23993 0.24199 Eigenvalues --- 0.24344 0.24662 0.24794 0.24984 0.25002 Eigenvalues --- 0.25075 0.25150 0.25661 0.26013 0.27337 Eigenvalues --- 0.27678 0.29230 0.29377 0.29634 0.31151 Eigenvalues --- 0.32145 0.32849 0.33575 0.34229 0.34447 Eigenvalues --- 0.34453 0.34512 0.34732 0.34855 0.35326 Eigenvalues --- 0.35338 0.35351 0.35407 0.35458 0.35501 Eigenvalues --- 0.35578 0.35888 0.35893 0.36032 0.36078 Eigenvalues --- 0.36948 0.41085 0.41531 0.41720 0.42304 Eigenvalues --- 0.42851 0.43431 0.44989 0.45493 0.46119 Eigenvalues --- 0.46575 0.46771 0.47388 0.47502 0.47835 Eigenvalues --- 0.48069 0.48654 0.48944 0.50857 0.52072 Eigenvalues --- 0.52899 0.53491 0.55837 0.56841 0.60771 Eigenvalues --- 0.62841 0.65666 1.26645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.90407971D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26602 0.10831 -0.49246 0.11813 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040898 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30544 -0.00000 0.00007 -0.00003 0.00005 3.30548 R2 3.23618 -0.00000 -0.00001 -0.00000 -0.00002 3.23616 R3 2.55778 -0.00000 0.00002 -0.00001 0.00001 2.55780 R4 2.53740 0.00001 -0.00003 0.00003 -0.00000 2.53740 R5 2.66295 0.00001 -0.00005 0.00003 -0.00001 2.66294 R6 1.84560 0.00000 -0.00001 0.00001 -0.00000 1.84560 R7 2.55271 0.00000 -0.00001 0.00000 -0.00001 2.55270 R8 2.73028 0.00000 -0.00003 0.00003 0.00000 2.73028 R9 2.53367 -0.00001 0.00001 -0.00002 -0.00001 2.53366 R10 2.45212 -0.00000 -0.00002 0.00000 -0.00002 2.45210 R11 2.59995 0.00000 0.00003 -0.00000 0.00003 2.59997 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00001 2.50110 R13 2.50227 0.00000 -0.00000 0.00001 0.00000 2.50227 R14 2.55798 -0.00000 0.00002 -0.00001 0.00001 2.55799 R15 2.19879 -0.00001 0.00001 -0.00001 -0.00000 2.19879 R16 2.94147 -0.00001 0.00005 -0.00002 0.00003 2.94150 R17 2.92871 -0.00000 -0.00003 0.00002 -0.00001 2.92870 R18 2.89468 -0.00001 -0.00000 0.00000 0.00000 2.89468 R19 2.89074 -0.00000 -0.00001 0.00001 -0.00000 2.89074 R20 2.83991 0.00000 -0.00002 0.00001 -0.00001 2.83989 R21 2.06880 0.00001 -0.00001 0.00001 0.00000 2.06880 R22 2.06446 0.00000 0.00000 0.00000 0.00001 2.06447 R23 2.05751 0.00000 -0.00000 0.00000 -0.00000 2.05751 R24 2.63695 -0.00001 -0.00002 -0.00000 -0.00003 2.63692 R25 2.63785 -0.00001 0.00002 -0.00001 0.00001 2.63786 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06582 0.00000 -0.00000 0.00001 0.00001 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00001 2.06563 R29 2.61881 0.00001 0.00000 0.00001 0.00002 2.61883 R30 2.63052 0.00000 -0.00002 0.00001 -0.00001 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59529 -0.00000 -0.00000 -0.00000 -0.00000 2.59529 R33 2.77363 -0.00001 -0.00001 -0.00001 -0.00001 2.77361 R34 2.62429 -0.00001 -0.00000 -0.00002 -0.00002 2.62427 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00002 -0.00001 0.00001 2.62265 R37 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R38 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00001 0.00000 -0.00001 -0.00001 2.65247 R41 2.65250 -0.00001 -0.00000 -0.00001 -0.00001 2.65248 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00001 -0.00001 0.00001 2.61866 R44 2.05087 0.00000 -0.00001 0.00001 0.00000 2.05087 R45 2.61972 0.00001 0.00000 0.00001 0.00001 2.61973 R46 2.04980 0.00000 -0.00000 0.00001 0.00000 2.04981 R47 2.65202 -0.00001 -0.00001 -0.00001 -0.00001 2.65200 R48 2.05078 0.00000 -0.00001 0.00000 -0.00000 2.05078 R49 2.65024 -0.00001 0.00000 -0.00001 -0.00000 2.65024 R50 2.05099 -0.00000 -0.00001 0.00000 -0.00001 2.05099 R51 2.69953 0.00001 -0.00001 0.00002 0.00001 2.69954 A1 1.56209 0.00000 -0.00002 0.00001 -0.00001 1.56208 A2 1.85970 0.00000 0.00003 -0.00001 0.00002 1.85972 A3 2.09171 -0.00001 -0.00003 0.00001 -0.00002 2.09169 A4 1.91268 0.00000 0.00000 0.00001 0.00001 1.91269 A5 2.26706 0.00000 0.00005 -0.00001 0.00003 2.26709 A6 1.95530 0.00000 0.00000 0.00001 0.00001 1.95532 A7 1.79113 -0.00000 0.00001 -0.00001 0.00000 1.79113 A8 1.79067 0.00000 0.00001 -0.00000 0.00000 1.79068 A9 1.87897 0.00000 0.00005 -0.00002 0.00002 1.87899 A10 1.90091 0.00000 -0.00001 0.00003 0.00002 1.90092 A11 1.93596 0.00000 -0.00003 0.00004 0.00001 1.93596 A12 1.92280 -0.00000 0.00002 -0.00007 -0.00005 1.92275 A13 1.90967 -0.00000 -0.00002 -0.00000 -0.00002 1.90966 A14 1.91528 0.00000 -0.00000 0.00002 0.00002 1.91530 A15 1.94106 -0.00000 -0.00002 0.00002 0.00000 1.94106 A16 1.94623 0.00000 -0.00000 -0.00001 -0.00002 1.94622 A17 1.85783 -0.00000 -0.00001 -0.00001 -0.00002 1.85782 A18 1.92593 0.00000 -0.00001 0.00001 0.00000 1.92593 A19 1.90674 0.00000 0.00001 0.00001 0.00002 1.90676 A20 1.88357 -0.00000 0.00003 -0.00002 0.00001 1.88359 A21 1.91738 0.00001 -0.00008 0.00011 0.00003 1.91741 A22 1.90173 -0.00000 -0.00001 -0.00000 -0.00001 1.90172 A23 1.88250 -0.00000 0.00006 -0.00006 0.00000 1.88251 A24 1.89998 -0.00000 -0.00002 0.00001 -0.00001 1.89997 A25 1.95499 -0.00000 0.00006 -0.00005 0.00001 1.95500 A26 1.90660 0.00000 -0.00002 -0.00000 -0.00002 1.90658 A27 2.14228 -0.00001 0.00006 -0.00003 0.00002 2.14230 A28 2.10624 0.00001 -0.00004 0.00003 -0.00001 2.10623 A29 2.03461 0.00000 -0.00002 0.00001 -0.00001 2.03460 A30 1.92344 -0.00000 0.00002 -0.00002 -0.00000 1.92344 A31 1.92849 0.00000 -0.00001 0.00002 0.00001 1.92850 A32 1.92265 0.00001 -0.00002 0.00003 0.00002 1.92267 A33 1.89845 -0.00000 -0.00000 -0.00001 -0.00001 1.89843 A34 1.89644 -0.00000 0.00000 -0.00001 -0.00001 1.89643 A35 1.89369 -0.00000 0.00000 -0.00001 -0.00001 1.89368 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D97 3.13902 -0.00000 0.00000 -0.00002 -0.00001 3.13901 D98 -0.00251 -0.00000 0.00002 -0.00002 0.00000 -0.00251 D99 -0.00252 0.00000 -0.00001 0.00001 -0.00000 -0.00252 D100 3.13913 0.00000 0.00000 0.00001 0.00001 3.13914 D101 -3.13169 0.00000 -0.00004 0.00002 -0.00002 -3.13170 D102 0.02260 -0.00000 -0.00006 0.00001 -0.00006 0.02254 D103 0.00795 -0.00000 -0.00001 -0.00003 -0.00004 0.00791 D104 -3.12095 -0.00000 -0.00004 -0.00005 -0.00008 -3.12103 D105 3.13344 -0.00000 0.00003 -0.00002 0.00001 3.13344 D106 -0.00453 -0.00000 0.00003 -0.00002 0.00001 -0.00452 D107 -0.00625 0.00000 0.00001 0.00003 0.00003 -0.00621 D108 3.13897 0.00000 0.00001 0.00003 0.00004 3.13901 D109 -0.00432 -0.00000 0.00001 0.00000 0.00001 -0.00431 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12475 0.00000 0.00003 0.00002 0.00005 3.12480 D112 -0.01052 0.00000 0.00003 0.00001 0.00004 -0.01048 D113 0.00095 0.00000 0.00001 -0.00000 0.00000 0.00096 D114 -3.13836 -0.00000 -0.00001 -0.00001 -0.00002 -3.13837 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13887 D116 -0.00045 -0.00000 -0.00001 -0.00000 -0.00002 -0.00046 D117 -0.00110 0.00000 0.00001 0.00002 0.00003 -0.00108 D118 -3.13991 0.00000 -0.00000 0.00002 0.00002 -3.13989 D119 3.13420 0.00000 0.00001 0.00003 0.00004 3.13424 D120 -0.00460 0.00000 0.00000 0.00003 0.00003 -0.00457 D121 0.00278 -0.00000 -0.00001 -0.00002 -0.00003 0.00274 D122 3.14158 -0.00000 -0.00001 -0.00002 -0.00003 3.14155 D123 -3.14109 -0.00000 0.00001 -0.00002 -0.00001 -3.14110 D124 -0.00228 -0.00000 0.00001 -0.00002 -0.00001 -0.00229 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002210 0.000006 NO RMS Displacement 0.000409 0.000004 NO Predicted change in Energy=-1.866274D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761961 -1.630754 2.627515 2 9 0 -3.562864 -1.019500 1.751016 3 9 0 -6.953422 -0.907207 -1.481650 4 8 0 -0.769999 0.276266 -1.203008 5 7 0 -2.139959 1.986262 0.764211 6 7 0 1.556645 -1.068188 0.257522 7 7 0 -1.856390 2.696793 -0.349107 8 7 0 -3.727375 3.486433 0.631837 9 7 0 8.614563 0.925968 -1.746323 10 6 0 -1.498041 -0.215861 -0.101410 11 6 0 -0.872858 -1.582079 0.305434 12 6 0 -1.382791 0.793982 1.068555 13 6 0 -2.971823 -0.418806 -0.466352 14 6 0 -0.801968 -2.535835 -0.888445 15 6 0 0.489554 -1.405071 0.914473 16 6 0 -3.934434 -0.804335 0.467398 17 6 0 -3.417755 -0.207899 -1.772183 18 6 0 2.656206 -0.963455 1.077858 19 6 0 -5.274486 -0.975142 0.158211 20 6 0 -4.752205 -0.368085 -2.134480 21 6 0 -3.261933 2.459125 1.325639 22 6 0 2.412053 -1.231750 2.402451 23 6 0 -5.660230 -0.749320 -1.156590 24 6 0 3.943474 -0.572007 0.491388 25 6 0 -2.837161 3.584852 -0.383128 26 6 0 5.140102 -0.646280 1.221271 27 6 0 3.983383 -0.108447 -0.832888 28 6 0 6.343176 -0.260581 0.651960 29 6 0 5.181045 0.278399 -1.414077 30 6 0 6.368576 0.205278 -0.671597 31 6 0 7.606445 0.602161 -1.263940 32 1 0 -1.530623 -2.008624 1.069572 33 1 0 -0.332434 1.064316 1.199564 34 1 0 -1.766645 0.383629 2.001145 35 1 0 -0.133695 -2.134838 -1.651914 36 1 0 -1.793743 -2.674732 -1.326797 37 1 0 -0.423924 -3.510740 -0.569886 38 1 0 -0.986067 1.225791 -1.277582 39 1 0 -2.686390 0.084038 -2.517622 40 1 0 -5.988729 -1.271267 0.917762 41 1 0 -5.088540 -0.202414 -3.152228 42 1 0 -3.687956 2.036292 2.224401 43 1 0 3.095285 -1.206683 3.240046 44 1 0 -2.901595 4.328257 -1.165578 45 1 0 5.137688 -1.019393 2.240390 46 1 0 3.057865 -0.054123 -1.395974 47 1 0 7.264880 -0.322385 1.221480 48 1 0 5.204730 0.638777 -2.437562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454884 0.000000 3 F 8.771311 4.686003 0.000000 4 O 4.544946 4.266774 6.301823 0.000000 5 N 4.997584 3.468868 6.048593 2.944627 0.000000 6 N 2.562201 5.333130 8.687456 3.058427 4.821958 7 N 5.868876 4.597109 6.344384 2.787175 1.350831 8 N 7.093833 4.645758 5.846219 4.734754 2.188133 9 N 9.345087 12.818189 15.677779 9.422702 11.094447 10 C 3.815306 2.888047 5.669586 1.409167 2.451674 11 C 2.840257 3.105211 6.373569 2.395710 3.814325 12 C 3.593002 2.916709 6.358421 2.409054 1.444804 13 C 4.998197 2.372104 4.137934 2.423596 2.826771 14 C 3.953103 4.109571 6.390987 2.829821 4.997085 15 C 1.749186 4.155786 7.834996 2.982800 4.293956 16 C 5.234997 1.353527 3.594949 3.737861 3.331016 17 C 6.233127 3.618381 3.615852 2.751179 3.588927 18 C 2.536709 6.255646 9.944807 4.298620 5.639362 19 C 6.554844 2.338513 2.347890 4.869224 4.354584 20 C 7.394386 4.115331 2.358431 4.140144 4.557322 21 C 5.883342 3.517433 5.730633 4.167573 1.340756 22 C 1.712502 6.014071 10.144145 5.039732 5.810356 23 C 7.506058 3.595290 1.342736 4.996833 4.854399 24 C 3.975677 7.624436 11.079151 5.080096 6.605098 25 C 7.015710 5.126526 6.191038 3.986489 2.087574 26 C 4.702641 8.727058 12.394644 6.454263 7.754900 27 C 4.966827 8.028226 10.985109 4.783266 6.665872 28 C 6.077018 9.995674 13.482208 7.370642 8.776359 29 C 6.285510 9.389265 12.192437 5.954786 7.826802 30 C 6.759385 10.295758 13.392888 7.158679 8.810710 31 C 8.183904 11.682174 14.639512 8.383002 10.050946 32 H 2.797483 2.360665 6.093325 3.311177 4.052610 33 H 3.240393 3.883564 7.410351 2.566094 2.075250 34 H 3.293012 2.292977 6.379559 3.357294 2.058592 35 H 4.401115 4.958136 6.931432 2.533737 5.181333 36 H 4.822664 3.916952 5.456228 3.125983 5.120258 37 H 3.894103 4.630961 7.088303 3.855130 5.911143 38 H 5.144438 4.566577 6.340399 0.976650 2.465502 39 H 6.426824 4.495250 4.501486 2.331891 3.832423 40 H 6.973113 2.577309 2.611579 5.841889 5.044611 41 H 8.347091 5.199722 2.601029 4.762183 5.368698 42 H 5.780267 3.094771 5.749979 4.833146 2.128604 43 H 2.449374 6.825188 11.106782 6.072914 6.613050 44 H 7.957324 6.127177 6.627766 4.578616 3.128756 45 H 4.435157 8.714304 12.651526 6.959633 8.011068 46 H 4.893404 7.393886 10.047933 3.846938 5.987232 47 H 6.780614 10.863076 14.484787 8.414024 9.694841 48 H 7.109429 9.857219 12.293271 6.111704 8.124748 6 7 8 9 10 6 N 0.000000 7 N 5.117801 0.000000 8 N 6.986097 2.255297 0.000000 9 N 7.603043 10.711157 12.827122 0.000000 10 C 3.191614 2.945051 4.383443 10.308941 0.000000 11 C 2.483720 4.438976 5.826202 10.025526 1.556575 12 C 3.572918 2.419660 3.596816 10.386918 1.549802 13 C 4.631708 3.311329 4.126472 11.734185 1.531798 14 C 3.005044 5.364988 6.865638 10.069315 2.546806 15 C 1.297598 4.891358 6.464456 8.861679 2.529184 16 C 5.501420 4.152451 4.298908 12.859698 2.570186 17 C 5.440997 3.591691 4.418514 12.085653 2.544965 18 C 1.375847 5.983073 7.794263 6.859150 4.382617 19 C 6.832487 5.042208 4.745896 14.147337 3.860757 20 C 6.783318 4.578949 4.853874 13.434870 3.840068 21 C 6.066424 2.199276 1.324146 12.362794 3.507611 22 C 2.314994 6.420602 7.942852 7.767832 4.752913 23 C 7.361024 5.195856 4.987585 14.384856 4.326869 24 C 2.449049 6.710432 8.679434 5.391693 5.485283 25 C 6.431698 1.323524 1.353632 11.835115 4.039558 26 C 3.734700 7.911582 9.800964 4.832231 6.782307 27 C 2.828277 6.496642 8.632749 4.832412 5.531058 28 C 4.870183 8.773886 10.745069 3.509824 7.877451 29 C 4.212340 7.517199 9.686959 3.509812 6.824776 30 C 5.063561 8.600100 10.695473 2.592082 7.898489 31 C 6.457939 9.734970 11.847719 1.163550 9.214786 32 H 3.327923 4.925417 5.934054 10.930045 2.141556 33 H 3.000606 2.717684 4.208870 9.420517 2.165647 34 H 4.023960 3.298858 3.917507 11.050209 2.202788 35 H 2.764224 5.292414 7.051861 9.268736 2.819215 36 H 4.039325 5.460136 6.747973 11.021519 2.763161 37 H 3.251664 6.374494 7.830540 10.137191 3.497059 38 H 3.752902 1.945090 4.033751 9.616741 1.929731 39 H 5.199268 3.495403 4.751740 11.358489 2.709279 40 H 7.576928 5.867426 5.275528 15.006044 4.724286 41 H 7.518939 5.168141 5.457061 13.821174 4.711619 42 H 6.404081 3.227049 2.154235 12.975032 3.908622 43 H 3.358875 7.255220 8.681980 7.737862 5.765908 44 H 7.143020 2.102558 2.149716 12.022260 4.873543 45 H 4.093655 8.332626 10.073691 5.636220 7.082555 46 H 2.452760 5.728296 7.917514 5.653337 4.739022 47 H 5.836898 9.735489 11.648366 3.491115 8.862853 48 H 4.846207 7.645684 9.864728 3.491024 7.149486 11 12 13 14 15 11 C 0.000000 12 C 2.547166 0.000000 13 C 2.520816 2.520281 0.000000 14 C 1.529714 3.905751 3.060759 0.000000 15 C 1.502806 2.892275 3.854935 2.489412 0.000000 16 C 3.162968 3.070324 1.395400 3.827368 4.486918 17 C 3.561090 3.635194 1.395898 3.611456 4.890644 18 C 3.665191 4.404789 5.861394 4.277581 2.217228 19 C 4.445714 4.370791 2.449865 4.851254 5.829316 20 C 4.740917 4.791949 2.440283 4.675052 6.152031 21 C 4.804147 2.523879 3.402629 5.991930 5.401363 22 C 3.912908 4.503744 6.154431 4.781272 2.437236 23 C 5.074439 5.062562 2.795210 5.183266 6.522204 24 C 4.924619 5.528847 6.982984 5.317874 3.578066 25 C 5.570438 3.465765 4.006787 6.469943 6.135970 26 C 6.153874 6.681753 8.288736 6.582517 4.722022 27 C 5.201004 5.764173 6.971769 5.366087 4.115987 28 C 7.344221 7.808727 9.383222 7.655241 5.970231 29 C 6.562609 7.036564 8.237326 6.632696 5.501482 30 C 7.522473 7.966078 9.363475 7.679676 6.298551 31 C 8.895640 9.288902 10.657311 8.982729 7.708735 32 H 1.094761 2.806503 2.638871 2.154697 2.114106 33 H 2.845160 1.092472 3.455619 4.188238 2.618170 34 H 2.745597 1.088787 2.860926 4.219432 3.077456 35 H 2.164050 4.187980 3.522115 1.090996 2.739952 36 H 2.169354 4.235395 2.686530 1.093188 3.442205 37 H 2.165054 4.704737 4.007812 1.093086 2.733423 38 H 3.225352 2.418307 2.702966 3.786180 3.728807 39 H 3.746263 3.881244 2.131205 3.615107 4.907478 40 H 5.161753 5.050016 3.426978 5.635957 6.479666 41 H 5.624133 5.704418 3.426550 5.379987 7.007108 42 H 4.969892 2.862359 3.712210 6.238837 5.568706 43 H 4.949649 5.363879 7.153176 5.830923 3.498211 44 H 6.419635 4.448507 4.798797 7.183383 6.978363 45 H 6.339348 6.868637 8.570375 6.882494 4.848912 46 H 4.547529 5.149040 6.111819 4.616795 3.709373 47 H 8.285454 8.720773 10.375364 8.627003 6.868152 48 H 7.028037 7.464073 8.477038 6.968382 6.135662 16 17 18 19 20 16 C 0.000000 17 C 2.374534 0.000000 18 C 6.620764 6.751784 0.000000 19 C 1.385825 2.786131 7.983843 0.000000 20 C 2.762033 1.392004 8.096797 2.428523 0.000000 21 C 3.440786 4.090697 6.841039 4.148186 4.710249 22 C 6.648685 7.243099 1.373368 8.011575 8.523863 23 C 2.370387 2.387631 8.614041 1.388703 1.387846 24 C 7.881369 7.709994 1.467732 9.232784 9.085790 25 C 4.603517 4.080628 7.280017 5.198763 4.728672 26 C 9.107168 9.076886 2.508169 10.473867 10.449698 27 C 8.053995 7.461166 2.478586 9.351020 8.835838 28 C 10.293639 10.057585 3.777455 11.650083 11.440423 29 C 9.370391 8.619982 3.758558 10.647139 9.980299 30 C 10.414828 9.856687 4.267109 11.732129 11.231230 31 C 11.754473 11.065599 5.695615 13.054837 12.427205 32 H 2.755220 3.857389 4.315319 3.989383 4.830725 33 H 4.123388 4.468670 3.613673 5.446805 5.718566 34 H 2.909115 4.161018 4.714732 4.188987 5.155777 35 H 4.550532 3.809542 4.075210 5.572179 4.968392 36 H 3.361559 2.986812 5.339745 4.148425 3.837378 37 H 4.552391 4.617065 4.323300 5.521533 5.572992 38 H 3.982366 2.865869 4.858708 5.029527 4.178338 39 H 3.355170 1.084344 6.524419 3.870424 2.149141 40 H 2.154294 3.869943 8.651895 1.083860 3.414807 41 H 3.846551 2.167043 8.857420 3.404510 1.084610 42 H 3.349175 4.591523 7.110656 3.981827 5.090530 43 H 7.567457 8.278870 2.219686 8.922129 9.548396 44 H 5.484238 4.605551 7.995271 5.958948 5.139956 45 H 9.246250 9.484453 2.740869 10.618417 10.833912 46 H 7.275109 6.488361 2.666094 8.525950 7.851188 47 H 11.235015 11.094765 4.655263 12.601283 12.476974 48 H 9.697716 8.689467 4.628207 10.915894 10.012301 21 22 23 24 25 21 C 0.000000 22 C 6.853918 0.000000 23 C 4.712474 8.835228 0.000000 24 C 7.861400 2.536271 9.745686 0.000000 25 C 2.089875 7.649401 5.230010 8.001328 0.000000 26 C 8.958160 3.029887 11.059476 1.403626 9.171330 27 C 7.984126 3.768064 9.670303 1.403634 7.769334 28 C 10.005436 4.411476 12.148722 2.425147 10.006864 29 C 9.140322 4.951137 10.892922 2.426020 8.734249 30 C 10.090366 5.212379 12.076367 2.799612 9.810725 31 C 11.325894 6.617202 13.335767 4.228144 10.896842 32 H 4.798311 4.233767 4.857499 5.688927 5.924893 33 H 3.247053 3.775058 6.101323 4.632758 3.889945 34 H 2.645728 4.498000 5.139540 5.983148 4.132624 35 H 6.305251 4.871783 5.719055 4.864102 6.452394 36 H 5.962171 5.803292 4.322720 6.375179 6.415732 37 H 6.876525 4.698015 5.948828 5.369974 7.497066 38 H 3.671163 5.579370 5.075776 5.537301 3.129179 39 H 4.554442 7.206423 3.374999 7.310241 4.102986 40 H 4.638707 8.531061 2.164088 9.965913 5.933514 41 H 5.520107 9.390041 2.146743 9.746271 5.203845 42 H 1.080766 6.922565 4.804227 8.248956 3.149777 43 H 7.584017 1.081203 9.808090 2.945735 8.442754 44 H 3.135229 8.478169 5.778575 8.579807 1.081217 45 H 9.137313 2.738694 11.322872 2.164557 9.574974 46 H 7.325533 4.028884 8.749044 2.148172 7.001380 47 H 10.888592 5.076571 13.148990 3.409851 10.949543 48 H 9.442443 5.892677 11.027921 3.411087 8.807500 26 27 28 29 30 26 C 0.000000 27 C 2.418023 0.000000 28 C 1.385736 2.792229 0.000000 29 C 2.793164 1.386299 2.430958 0.000000 30 C 2.411897 2.411137 1.403379 1.402445 0.000000 31 C 3.717219 3.717169 2.451702 2.451515 1.428532 32 H 6.810108 6.134679 8.076308 7.513020 8.386320 33 H 5.733695 4.912485 6.827809 6.152010 7.010187 34 H 7.026526 6.429362 8.246484 7.742429 8.564880 35 H 6.187401 4.661265 7.125344 5.841809 6.979734 36 H 7.660644 6.340737 8.715104 7.574712 8.680276 37 H 6.509360 5.573969 7.605924 6.818058 7.743203 38 H 6.875963 5.164627 7.723356 6.240950 7.449795 39 H 8.704405 6.881950 9.575910 7.946830 9.242019 40 H 11.150499 10.191170 12.376107 11.515329 12.546284 41 H 11.133267 9.364184 12.048209 10.426731 11.729673 42 H 9.281006 8.532079 10.410178 9.746173 10.624183 43 H 2.927590 4.310874 4.259353 5.311941 5.292354 44 H 9.752536 8.197435 10.479821 9.043902 10.157708 45 H 1.085275 3.406946 2.133567 3.878308 3.390365 46 H 3.396518 1.084712 3.876845 2.149138 3.398944 47 H 2.149323 3.877425 1.085224 3.413132 2.159984 48 H 3.878480 2.150584 3.413217 1.085336 2.158956 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.325156 3.300836 0.000000 34 H 9.927907 2.578064 1.778434 0.000000 35 H 8.218968 3.061670 4.290106 4.728006 0.000000 36 H 9.955174 2.501103 4.743248 4.519901 1.775654 37 H 9.049005 2.483738 4.906165 4.855843 1.774296 38 H 8.615124 4.033252 2.567015 3.473988 3.487189 39 H 10.381840 4.310800 4.507718 4.621140 3.491291 40 H 13.895982 4.521223 6.126013 4.662446 6.452164 41 H 12.859844 5.809024 6.569874 6.159195 5.525911 42 H 11.907508 4.727480 3.640681 2.544126 6.712445 43 H 6.626338 5.172339 4.590235 5.263300 5.934564 44 H 11.149545 6.857953 4.779937 5.184239 7.047651 45 H 4.583069 6.842204 5.945367 7.049505 6.646933 46 H 4.597578 5.563561 4.413824 5.916750 3.818498 47 H 2.673717 8.956972 7.722862 9.092567 8.141270 48 H 2.673380 8.041996 6.638520 8.268451 6.067039 36 37 38 39 40 36 H 0.000000 37 H 1.774324 0.000000 38 H 3.983572 4.821988 0.000000 39 H 3.134597 4.672778 2.394242 0.000000 40 H 4.960410 6.180242 6.006785 4.954206 0.000000 41 H 4.505579 6.274723 4.731210 2.501021 4.303208 42 H 6.196192 7.016516 4.496777 5.225056 4.235659 43 H 6.849366 5.675305 6.556167 8.261020 9.376379 44 H 7.091910 8.242789 3.647887 4.459566 6.724981 45 H 7.969297 6.710886 7.410624 9.223471 11.207584 46 H 5.514569 4.975287 4.243299 5.854370 9.416776 47 H 9.699789 8.514242 8.759012 10.638319 13.291004 48 H 7.822516 7.237987 6.325829 7.911000 11.840608 41 42 43 44 45 41 H 0.000000 42 H 5.990123 0.000000 43 H 10.432866 7.586882 0.000000 44 H 5.408926 4.166944 9.274030 0.000000 45 H 11.589802 9.339671 2.281622 10.238557 0.000000 46 H 8.334886 7.936186 4.777287 7.400912 4.298901 47 H 13.105369 11.248726 4.716155 11.431698 2.459461 48 H 10.352282 10.137397 6.331722 8.996817 4.963593 46 47 48 46 H 0.000000 47 H 4.962057 0.000000 48 H 2.484763 4.307741 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865858 0.0627931 0.0601827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1110980650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0568420030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000006 0.000007 0.000004 Rot= 1.000000 -0.000024 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2611 2173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278749 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000001735 -0.000013264 2 9 0.000003505 -0.000000089 -0.000005822 3 9 -0.000014755 -0.000001073 -0.000000937 4 8 0.000004321 0.000005415 -0.000012262 5 7 -0.000002453 0.000013647 0.000018665 6 7 0.000004776 0.000002586 0.000004346 7 7 0.000003596 -0.000003415 -0.000003906 8 7 0.000003093 0.000004288 -0.000000199 9 7 -0.000009891 -0.000012770 -0.000000190 10 6 -0.000013789 -0.000014185 0.000018486 11 6 0.000001424 0.000015223 -0.000014512 12 6 0.000002123 -0.000006850 -0.000003938 13 6 0.000002334 0.000005079 -0.000012279 14 6 -0.000002309 -0.000002001 0.000004401 15 6 0.000005025 -0.000004441 0.000015143 16 6 0.000007756 -0.000001832 0.000016875 17 6 0.000007650 0.000000212 0.000007368 18 6 -0.000003268 0.000002788 -0.000005491 19 6 -0.000011865 -0.000000236 -0.000008226 20 6 -0.000013719 -0.000001668 0.000001376 21 6 0.000007217 -0.000017584 -0.000008062 22 6 0.000001694 -0.000007033 0.000001007 23 6 0.000024952 0.000004463 0.000008670 24 6 -0.000000745 -0.000001797 -0.000006424 25 6 -0.000004935 -0.000001842 0.000009780 26 6 0.000003188 0.000005302 -0.000008667 27 6 -0.000001267 -0.000002365 0.000004193 28 6 -0.000010647 -0.000003330 -0.000006569 29 6 0.000004424 -0.000001862 0.000002848 30 6 -0.000000361 -0.000008474 -0.000002836 31 6 0.000011634 0.000026987 -0.000008386 32 1 -0.000003525 -0.000000867 0.000005891 33 1 0.000000361 -0.000001167 -0.000001780 34 1 -0.000003389 -0.000002586 0.000001907 35 1 -0.000000874 0.000002907 0.000000446 36 1 -0.000002320 -0.000000241 -0.000002725 37 1 0.000000349 -0.000000768 -0.000004066 38 1 -0.000000695 0.000003345 0.000000599 39 1 -0.000000956 0.000001949 0.000001851 40 1 0.000003453 -0.000000518 0.000003780 41 1 0.000000091 0.000002405 0.000003199 42 1 -0.000001483 0.000002898 0.000005590 43 1 0.000002089 -0.000001758 -0.000002581 44 1 -0.000002146 0.000001901 0.000005033 45 1 0.000001490 -0.000001678 0.000000584 46 1 -0.000001218 0.000001920 -0.000003589 47 1 0.000001746 -0.000000969 -0.000002256 48 1 -0.000001632 0.000001815 -0.000003072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026987 RMS 0.000007087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019020 RMS 0.000003388 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.39D-08 DEPred=-1.87D-08 R= 7.47D-01 Trust test= 7.47D-01 RLast= 1.68D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00348 0.00399 0.00616 0.00674 Eigenvalues --- 0.01011 0.01025 0.01330 0.01515 0.01703 Eigenvalues --- 0.01760 0.01803 0.01892 0.01990 0.02050 Eigenvalues --- 0.02059 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02172 0.02178 0.02194 0.02197 0.02201 Eigenvalues --- 0.02222 0.02227 0.02243 0.02250 0.02261 Eigenvalues --- 0.02419 0.02459 0.02503 0.02584 0.02737 Eigenvalues --- 0.03378 0.04092 0.04909 0.05180 0.05544 Eigenvalues --- 0.05646 0.05688 0.05890 0.05920 0.06633 Eigenvalues --- 0.06978 0.07876 0.08511 0.09218 0.12713 Eigenvalues --- 0.14788 0.15849 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16037 0.16075 0.16190 0.16415 0.16983 Eigenvalues --- 0.17382 0.19095 0.20370 0.21977 0.22367 Eigenvalues --- 0.22718 0.23390 0.23474 0.24075 0.24220 Eigenvalues --- 0.24454 0.24672 0.24761 0.24964 0.25003 Eigenvalues --- 0.25118 0.25154 0.25823 0.26023 0.27336 Eigenvalues --- 0.27539 0.29337 0.29503 0.29886 0.31418 Eigenvalues --- 0.32177 0.33101 0.33631 0.34236 0.34452 Eigenvalues --- 0.34462 0.34518 0.34766 0.34830 0.35329 Eigenvalues --- 0.35342 0.35394 0.35407 0.35460 0.35488 Eigenvalues --- 0.35562 0.35889 0.35894 0.36051 0.36155 Eigenvalues --- 0.36997 0.41093 0.41538 0.41670 0.42319 Eigenvalues --- 0.42852 0.43626 0.45106 0.45654 0.46133 Eigenvalues --- 0.46555 0.47025 0.47378 0.47416 0.47763 Eigenvalues --- 0.47920 0.48890 0.49151 0.49804 0.52068 Eigenvalues --- 0.52956 0.53654 0.55740 0.56620 0.60646 Eigenvalues --- 0.62717 0.65145 1.26697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.36385882D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54130 -0.36286 -0.17843 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032481 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30548 -0.00001 0.00004 -0.00003 0.00001 3.30549 R2 3.23616 0.00000 -0.00001 0.00000 -0.00001 3.23615 R3 2.55780 -0.00001 0.00001 -0.00001 0.00000 2.55780 R4 2.53740 0.00001 -0.00001 0.00002 0.00002 2.53742 R5 2.66294 0.00002 -0.00002 0.00003 0.00001 2.66295 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55270 0.00000 -0.00001 0.00000 -0.00001 2.55269 R8 2.73028 0.00000 -0.00000 0.00000 0.00000 2.73029 R9 2.53366 -0.00001 -0.00001 -0.00001 -0.00002 2.53365 R10 2.45210 -0.00000 -0.00002 0.00000 -0.00001 2.45209 R11 2.59997 -0.00001 0.00002 -0.00001 0.00001 2.59998 R12 2.50110 0.00000 -0.00001 0.00000 -0.00000 2.50110 R13 2.50227 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55799 -0.00001 0.00001 -0.00001 0.00000 2.55799 R15 2.19879 -0.00001 0.00000 -0.00001 -0.00000 2.19879 R16 2.94150 -0.00001 0.00003 -0.00003 0.00000 2.94150 R17 2.92870 -0.00001 -0.00001 -0.00001 -0.00002 2.92868 R18 2.89468 -0.00001 0.00001 -0.00003 -0.00002 2.89466 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00001 2.89073 R20 2.83989 0.00001 -0.00001 0.00001 -0.00000 2.83989 R21 2.06880 0.00001 -0.00000 0.00001 0.00001 2.06881 R22 2.06447 -0.00000 0.00001 -0.00000 0.00000 2.06448 R23 2.05751 0.00000 -0.00000 0.00001 0.00000 2.05751 R24 2.63692 -0.00000 -0.00002 -0.00000 -0.00002 2.63690 R25 2.63786 -0.00001 0.00001 -0.00001 0.00000 2.63787 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06583 0.00000 0.00000 0.00000 0.00001 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00001 0.00001 0.00002 2.61885 R30 2.63051 0.00001 -0.00001 0.00001 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59529 0.00000 -0.00000 0.00000 0.00000 2.59529 R33 2.77361 -0.00000 -0.00001 -0.00000 -0.00001 2.77360 R34 2.62427 -0.00000 -0.00001 -0.00001 -0.00002 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62265 -0.00000 0.00001 -0.00001 0.00001 2.62265 R37 2.04962 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R41 2.65248 -0.00000 -0.00001 -0.00000 -0.00001 2.65247 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61866 -0.00000 0.00001 -0.00001 -0.00000 2.61866 R44 2.05087 0.00000 -0.00000 0.00001 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00001 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00001 -0.00000 -0.00001 2.65199 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65024 -0.00000 -0.00000 -0.00000 -0.00001 2.65023 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69954 0.00001 0.00000 0.00001 0.00001 2.69955 A1 1.56208 0.00000 -0.00001 0.00001 -0.00000 1.56208 A2 1.85972 0.00000 0.00002 0.00000 0.00002 1.85974 A3 2.09169 -0.00000 -0.00001 -0.00002 -0.00003 2.09167 A4 1.91269 0.00000 0.00001 0.00000 0.00001 1.91270 A5 2.26709 0.00000 0.00003 -0.00001 0.00002 2.26711 A6 1.95532 0.00000 0.00001 0.00000 0.00001 1.95533 A7 1.79113 -0.00000 0.00001 -0.00002 -0.00001 1.79112 A8 1.79068 0.00000 0.00001 -0.00002 -0.00001 1.79067 A9 1.87899 0.00000 0.00002 0.00002 0.00004 1.87903 A10 1.90092 0.00000 0.00001 0.00002 0.00002 1.90095 A11 1.93596 -0.00000 -0.00000 0.00000 0.00000 1.93596 A12 1.92275 -0.00000 -0.00003 -0.00001 -0.00004 1.92271 A13 1.90966 -0.00000 -0.00001 -0.00001 -0.00002 1.90964 A14 1.91530 -0.00000 0.00001 -0.00001 -0.00000 1.91530 A15 1.94106 -0.00000 -0.00000 0.00000 0.00000 1.94106 A16 1.94622 0.00000 -0.00002 0.00003 0.00001 1.94623 A17 1.85782 -0.00000 -0.00001 -0.00001 -0.00002 1.85779 A18 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92594 A19 1.90676 0.00000 0.00002 -0.00001 0.00001 1.90676 A20 1.88359 -0.00000 0.00002 -0.00002 -0.00000 1.88358 A21 1.91741 -0.00000 0.00001 -0.00001 0.00000 1.91742 A22 1.90172 0.00000 -0.00001 0.00001 -0.00000 1.90172 A23 1.88251 0.00000 0.00001 -0.00002 -0.00000 1.88250 A24 1.89997 -0.00000 -0.00001 0.00000 -0.00000 1.89997 A25 1.95500 -0.00000 0.00001 -0.00001 -0.00000 1.95499 A26 1.90658 0.00000 -0.00002 0.00002 0.00000 1.90658 A27 2.14230 -0.00001 0.00003 -0.00005 -0.00002 2.14229 A28 2.10623 0.00001 -0.00002 0.00003 0.00001 2.10624 A29 2.03460 0.00001 -0.00001 0.00002 0.00000 2.03461 A30 1.92344 -0.00000 0.00000 -0.00002 -0.00002 1.92342 A31 1.92850 0.00000 0.00001 0.00001 0.00002 1.92852 A32 1.92267 0.00000 0.00001 0.00002 0.00002 1.92269 A33 1.89843 0.00000 -0.00001 -0.00000 -0.00001 1.89842 A34 1.89643 0.00000 -0.00000 -0.00000 -0.00001 1.89642 A35 1.89368 -0.00000 -0.00000 -0.00000 -0.00001 1.89368 A36 1.98368 -0.00000 -0.00001 0.00000 -0.00001 1.98367 A37 2.12102 0.00000 -0.00003 0.00001 -0.00002 2.12100 A38 2.17844 -0.00000 0.00004 -0.00001 0.00003 2.17846 A39 2.08190 -0.00000 -0.00000 -0.00001 -0.00001 2.08189 A40 2.04591 0.00001 -0.00001 0.00002 0.00001 2.04592 A41 2.15534 -0.00000 0.00001 -0.00001 0.00000 2.15534 A42 2.13216 -0.00000 0.00000 -0.00001 -0.00001 2.13215 A43 2.05817 0.00000 -0.00000 0.00001 0.00001 2.05818 A44 2.09283 0.00000 -0.00000 0.00000 -0.00000 2.09283 A45 2.00217 -0.00000 -0.00001 0.00000 -0.00001 2.00215 A46 2.07486 -0.00000 -0.00001 -0.00001 -0.00002 2.07484 A47 2.20608 0.00000 0.00002 0.00001 0.00003 2.20611 A48 2.04855 -0.00000 -0.00000 -0.00001 -0.00001 2.04855 A49 2.11127 -0.00000 -0.00000 -0.00001 -0.00002 2.11125 A50 2.12336 0.00000 0.00000 0.00002 0.00002 2.12338 A51 2.06626 -0.00000 0.00001 -0.00001 0.00000 2.06626 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09468 0.00000 -0.00001 0.00001 0.00000 2.09468 A54 1.92662 0.00000 -0.00001 0.00001 0.00000 1.92662 A55 2.14136 0.00000 -0.00002 0.00002 -0.00000 2.14136 A56 2.21517 -0.00000 0.00003 -0.00003 -0.00000 2.21517 A57 1.92151 -0.00000 0.00002 -0.00001 0.00001 1.92152 A58 2.10886 0.00000 -0.00002 0.00001 -0.00001 2.10885 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06873 -0.00000 0.00001 -0.00001 0.00000 2.06873 A61 2.08501 -0.00000 -0.00000 -0.00001 -0.00001 2.08500 A62 2.12945 0.00000 -0.00001 0.00002 0.00001 2.12945 A63 2.12447 0.00000 0.00001 -0.00000 0.00001 2.12448 A64 2.08289 0.00000 0.00000 0.00001 0.00001 2.08289 A65 2.07583 -0.00000 -0.00001 -0.00001 -0.00002 2.07581 A66 2.00345 0.00000 -0.00001 0.00002 0.00001 2.00346 A67 2.12246 0.00000 0.00001 -0.00000 0.00001 2.12247 A68 2.15726 -0.00000 -0.00000 -0.00002 -0.00002 2.15724 A69 2.10806 0.00000 0.00001 0.00000 0.00001 2.10807 A70 2.09971 -0.00000 0.00001 0.00000 0.00001 2.09972 A71 2.07535 -0.00000 -0.00001 -0.00000 -0.00002 2.07533 A72 2.10861 0.00000 0.00001 0.00000 0.00001 2.10862 A73 2.07378 0.00000 -0.00001 0.00001 0.00000 2.07378 A74 2.10079 -0.00000 -0.00000 -0.00001 -0.00001 2.10078 A75 2.08930 0.00000 0.00000 0.00001 0.00001 2.08931 A76 2.10123 -0.00000 -0.00000 -0.00001 -0.00001 2.10122 A77 2.09264 -0.00000 -0.00000 0.00000 0.00000 2.09264 A78 2.08867 0.00000 -0.00000 0.00001 0.00000 2.08868 A79 2.10233 -0.00000 0.00001 -0.00001 -0.00000 2.10233 A80 2.09218 -0.00000 -0.00001 0.00000 -0.00000 2.09218 A81 2.09588 -0.00000 -0.00001 -0.00001 -0.00002 2.09587 A82 2.09321 0.00000 -0.00000 0.00001 0.00001 2.09322 A83 2.09409 0.00000 0.00001 -0.00000 0.00001 2.09409 A84 3.14169 -0.00000 -0.00003 -0.00001 -0.00004 3.14165 A85 3.14100 0.00002 -0.00024 0.00058 0.00034 3.14134 D1 0.00514 -0.00000 0.00001 0.00003 0.00004 0.00518 D2 -3.12652 -0.00000 0.00002 -0.00003 -0.00001 -3.12653 D3 -0.00437 0.00000 -0.00000 -0.00002 -0.00002 -0.00439 D4 3.12611 -0.00000 0.00005 -0.00003 0.00002 3.12613 D5 -2.85340 0.00000 0.00015 0.00001 0.00016 -2.85324 D6 -0.76877 0.00000 0.00013 0.00002 0.00015 -0.76863 D7 1.34095 -0.00000 0.00015 0.00001 0.00016 1.34111 D8 3.00656 -0.00000 0.00014 -0.00005 0.00009 3.00665 D9 0.01300 0.00000 -0.00004 0.00012 0.00008 0.01308 D10 -1.01143 0.00000 -0.00011 0.00002 -0.00010 -1.01153 D11 1.06861 -0.00000 -0.00012 0.00002 -0.00010 1.06851 D12 3.13636 0.00000 -0.00014 0.00005 -0.00009 3.13626 D13 1.94803 -0.00000 0.00011 -0.00020 -0.00009 1.94794 D14 -2.25511 -0.00000 0.00010 -0.00019 -0.00009 -2.25520 D15 -0.18736 -0.00000 0.00008 -0.00017 -0.00009 -0.18745 D16 -0.02023 -0.00000 0.00005 -0.00014 -0.00008 -0.02032 D17 3.12995 0.00000 -0.00005 -0.00001 -0.00006 3.12989 D18 -2.99429 0.00000 -0.00015 0.00006 -0.00009 -2.99438 D19 0.15589 0.00000 -0.00025 0.00019 -0.00006 0.15583 D20 -0.00434 -0.00000 -0.00001 -0.00004 -0.00005 -0.00438 D21 3.12695 0.00000 -0.00003 0.00003 0.00000 3.12695 D22 0.00086 0.00000 0.00000 0.00003 0.00003 0.00088 D23 -3.12776 0.00000 -0.00003 0.00003 0.00000 -3.12776 D24 -0.00194 -0.00000 0.00001 -0.00007 -0.00005 -0.00199 D25 3.13260 -0.00000 0.00002 -0.00005 -0.00002 3.13258 D26 0.01758 0.00000 -0.00004 0.00009 0.00005 0.01763 D27 -3.13305 -0.00000 0.00006 -0.00004 0.00002 -3.13303 D28 -0.00966 -0.00000 0.00002 -0.00001 0.00001 -0.00966 D29 3.13914 -0.00000 0.00001 -0.00003 -0.00003 3.13912 D30 -0.93697 -0.00000 0.00004 -0.00007 -0.00004 -0.93701 D31 1.22087 0.00000 0.00002 -0.00004 -0.00002 1.22085 D32 -3.01219 0.00000 0.00003 -0.00006 -0.00003 -3.01222 D33 -3.00765 -0.00000 0.00003 -0.00010 -0.00006 -3.00771 D34 -0.84981 -0.00000 0.00002 -0.00007 -0.00005 -0.84985 D35 1.20032 -0.00000 0.00002 -0.00008 -0.00006 1.20026 D36 1.16850 -0.00000 0.00004 -0.00006 -0.00002 1.16847 D37 -2.95685 0.00000 0.00003 -0.00004 -0.00001 -2.95686 D38 -0.90672 0.00000 0.00003 -0.00005 -0.00002 -0.90674 D39 1.23614 -0.00000 -0.00003 -0.00003 -0.00005 1.23608 D40 -0.84498 -0.00000 -0.00002 -0.00004 -0.00005 -0.84503 D41 -2.95525 -0.00000 0.00000 -0.00006 -0.00006 -2.95531 D42 -2.98986 0.00000 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-0.00000 0.00001 -0.00004 -0.00003 -3.12177 D61 1.06283 0.00000 0.00001 -0.00003 -0.00002 1.06282 D62 -1.02936 -0.00000 0.00001 -0.00005 -0.00004 -1.02940 D63 1.87831 0.00000 0.00017 0.00020 0.00037 1.87868 D64 -1.25221 0.00000 0.00019 0.00013 0.00032 -1.25189 D65 -2.23849 0.00000 0.00016 0.00023 0.00039 -2.23811 D66 0.91418 0.00000 0.00018 0.00015 0.00033 0.91451 D67 -0.15619 0.00000 0.00019 0.00021 0.00040 -0.15580 D68 2.99648 0.00000 0.00021 0.00014 0.00035 2.99682 D69 -0.00745 -0.00000 0.00003 -0.00001 0.00002 -0.00743 D70 3.12612 0.00000 0.00002 0.00000 0.00002 3.12614 D71 -3.13802 -0.00000 0.00002 -0.00003 -0.00000 -3.13803 D72 -0.00446 -0.00000 0.00001 -0.00001 -0.00000 -0.00446 D73 -3.12833 -0.00000 -0.00003 0.00000 -0.00003 -3.12835 D74 0.01984 -0.00000 -0.00003 -0.00001 -0.00004 0.01980 D75 0.00249 0.00000 -0.00002 0.00002 -0.00000 0.00249 D76 -3.13253 -0.00000 -0.00002 0.00000 -0.00001 -3.13254 D77 3.13664 0.00000 -0.00001 0.00001 0.00001 3.13665 D78 -0.00260 0.00000 -0.00001 0.00001 0.00001 -0.00259 D79 0.00292 0.00000 0.00000 -0.00000 0.00000 0.00292 D80 -3.13632 -0.00000 0.00001 -0.00000 0.00000 -3.13632 D81 0.00083 -0.00000 0.00001 -0.00001 0.00000 0.00083 D82 -3.14083 -0.00000 0.00001 -0.00001 -0.00000 -3.14083 D83 3.13572 0.00000 0.00001 0.00000 0.00002 3.13573 D84 -0.00594 0.00000 0.00001 0.00000 0.00001 -0.00593 D85 0.00302 -0.00000 0.00000 -0.00000 0.00000 0.00302 D86 -3.12629 -0.00000 -0.00006 0.00001 -0.00005 -3.12633 D87 3.13049 -0.00000 0.00003 -0.00000 0.00003 3.13053 D88 0.00119 0.00000 -0.00003 0.00001 -0.00002 0.00117 D89 -2.96622 -0.00000 -0.00048 -0.00006 -0.00054 -2.96677 D90 0.17736 -0.00000 -0.00047 -0.00006 -0.00052 0.17684 D91 0.19001 -0.00000 -0.00051 -0.00006 -0.00057 0.18944 D92 -2.94959 -0.00000 -0.00050 -0.00005 -0.00055 -2.95014 D93 -3.14081 -0.00000 0.00000 -0.00001 -0.00001 -3.14081 D94 0.00072 0.00000 -0.00001 0.00001 0.00000 0.00072 D95 -0.00159 -0.00000 -0.00000 -0.00000 -0.00001 -0.00160 D96 3.13994 0.00000 -0.00001 0.00001 -0.00000 3.13994 D97 3.13901 0.00000 -0.00001 0.00001 0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00001 -0.00000 -0.00252 D99 -0.00252 0.00000 -0.00000 0.00001 0.00001 -0.00251 D100 3.13914 0.00000 0.00001 -0.00000 0.00000 3.13915 D101 -3.13170 0.00000 -0.00002 0.00000 -0.00001 -3.13172 D102 0.02254 -0.00000 -0.00005 0.00000 -0.00005 0.02249 D103 0.00791 -0.00000 -0.00003 -0.00000 -0.00004 0.00787 D104 -3.12103 -0.00000 -0.00007 -0.00001 -0.00007 -3.12111 D105 3.13344 -0.00000 0.00001 -0.00000 0.00001 3.13345 D106 -0.00452 -0.00000 0.00001 -0.00000 0.00001 -0.00451 D107 -0.00621 0.00000 0.00003 0.00000 0.00003 -0.00618 D108 3.13901 0.00000 0.00003 0.00000 0.00003 3.13904 D109 -0.00431 0.00000 0.00001 0.00001 0.00002 -0.00429 D110 -3.13959 -0.00000 -0.00000 -0.00001 -0.00001 -3.13960 D111 3.12480 0.00000 0.00004 0.00002 0.00006 3.12486 D112 -0.01048 -0.00000 0.00003 -0.00000 0.00003 -0.01045 D113 0.00096 -0.00000 -0.00000 -0.00001 -0.00001 0.00094 D114 -3.13837 0.00000 -0.00001 0.00001 -0.00001 -3.13838 D115 3.13887 -0.00000 -0.00000 -0.00001 -0.00001 3.13885 D116 -0.00046 0.00000 -0.00001 0.00001 -0.00001 -0.00047 D117 -0.00108 -0.00000 0.00002 -0.00002 -0.00000 -0.00108 D118 -3.13989 -0.00000 0.00001 -0.00003 -0.00002 -3.13991 D119 3.13424 0.00000 0.00003 0.00000 0.00003 3.13426 D120 -0.00457 -0.00000 0.00002 -0.00001 0.00001 -0.00456 D121 0.00274 0.00000 -0.00002 0.00002 -0.00000 0.00274 D122 3.14155 0.00000 -0.00001 0.00003 0.00002 3.14157 D123 -3.14110 0.00000 -0.00001 0.00000 -0.00001 -3.14111 D124 -0.00229 0.00000 0.00000 0.00001 0.00001 -0.00228 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001868 0.000006 NO RMS Displacement 0.000325 0.000004 NO Predicted change in Energy=-1.161661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761996 -1.631470 2.627401 2 9 0 -3.562769 -1.019468 1.751008 3 9 0 -6.953459 -0.907084 -1.481540 4 8 0 -0.769969 0.276134 -1.203091 5 7 0 -2.139732 1.986241 0.764157 6 7 0 1.556553 -1.068205 0.257536 7 7 0 -1.855969 2.696793 -0.349096 8 7 0 -3.726927 3.486639 0.631749 9 7 0 8.614352 0.926347 -1.746317 10 6 0 -1.498019 -0.215937 -0.101465 11 6 0 -0.872943 -1.582189 0.305430 12 6 0 -1.382692 0.793880 1.068503 13 6 0 -2.971811 -0.418801 -0.466369 14 6 0 -0.802180 -2.536014 -0.888398 15 6 0 0.489499 -1.405287 0.914434 16 6 0 -3.934395 -0.804294 0.467408 17 6 0 -3.417775 -0.207882 -1.772187 18 6 0 2.656151 -0.963647 1.077854 19 6 0 -5.274472 -0.975062 0.158270 20 6 0 -4.752242 -0.368030 -2.134436 21 6 0 -3.261711 2.459182 1.325489 22 6 0 2.412053 -1.232325 2.402379 23 6 0 -5.660246 -0.749233 -1.156511 24 6 0 3.943366 -0.572010 0.491409 25 6 0 -2.836592 3.585012 -0.383115 26 6 0 5.139957 -0.645814 1.221396 27 6 0 3.983277 -0.108713 -0.832953 28 6 0 6.342982 -0.259956 0.652091 29 6 0 5.180893 0.278296 -1.414138 30 6 0 6.368386 0.205621 -0.671560 31 6 0 7.606208 0.602694 -1.263888 32 1 0 -1.530739 -2.008618 1.069613 33 1 0 -0.332308 1.064105 1.199534 34 1 0 -1.766611 0.383559 2.001082 35 1 0 -0.133900 -2.135098 -1.651904 36 1 0 -1.793977 -2.674852 -1.326725 37 1 0 -0.424201 -3.510942 -0.569825 38 1 0 -0.985858 1.225705 -1.277600 39 1 0 -2.686431 0.084045 -2.517651 40 1 0 -5.988682 -1.271160 0.917860 41 1 0 -5.088604 -0.202349 -3.152172 42 1 0 -3.687897 2.036312 2.224157 43 1 0 3.095317 -1.207501 3.239956 44 1 0 -2.900856 4.328498 -1.165502 45 1 0 5.137564 -1.018652 2.240618 46 1 0 3.057792 -0.054717 -1.396129 47 1 0 7.264648 -0.321396 1.221712 48 1 0 5.204566 0.638462 -2.437696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454908 0.000000 3 F 8.771339 4.686019 0.000000 4 O 4.545167 4.266734 6.301833 0.000000 5 N 4.997953 3.468890 6.048674 2.944619 0.000000 6 N 2.562196 5.332944 8.687385 3.058330 4.821704 7 N 5.869168 4.597194 6.344664 2.787166 1.350828 8 N 7.094230 4.645933 5.846478 4.734720 2.188130 9 N 9.345123 12.817946 15.677637 9.422491 11.093970 10 C 3.815510 2.887994 5.669578 1.409174 2.451670 11 C 2.840247 3.105079 6.373516 2.395747 3.814299 12 C 3.593351 2.916638 6.358415 2.409072 1.444805 13 C 4.998330 2.372086 4.137936 2.423593 2.826796 14 C 3.952935 4.109407 6.390889 2.829884 4.997077 15 C 1.749192 4.155669 7.834955 2.982842 4.293937 16 C 5.235063 1.353527 3.594957 3.737845 3.331060 17 C 6.233255 3.618370 3.615857 2.751185 3.588957 18 C 2.536712 6.255495 9.944762 4.298611 5.639214 19 C 6.554878 2.338528 2.347892 4.869224 4.354654 20 C 7.394471 4.115325 2.358434 4.140151 4.557373 21 C 5.883760 3.517487 5.730634 4.167517 1.340748 22 C 1.712495 6.013991 10.144133 5.039854 5.810481 23 C 7.506099 3.595289 1.342744 4.996835 4.854463 24 C 3.975680 7.624229 11.079061 5.079980 6.604780 25 C 7.016034 5.126700 6.191451 3.986473 2.087562 26 C 4.702650 8.726829 12.394549 6.454095 7.754395 27 C 4.966840 8.028022 10.985002 4.783143 6.665646 28 C 6.077031 9.995417 13.482080 7.370424 8.775784 29 C 6.285531 9.389034 12.192300 5.954603 7.826467 30 C 6.759412 10.295509 13.392749 7.158464 8.810218 31 C 8.183939 11.681912 14.639355 8.382761 10.050399 32 H 2.797423 2.360479 6.093247 3.311200 4.052540 33 H 3.240746 3.883462 7.410357 2.566136 2.075252 34 H 3.293398 2.292860 6.379484 3.357314 2.058590 35 H 4.400992 4.957982 6.931337 2.533783 5.181327 36 H 4.822527 3.916805 5.456118 3.126052 5.120267 37 H 3.893807 4.630800 7.088195 3.855194 5.911140 38 H 5.144656 4.566590 6.340555 0.976650 2.465484 39 H 6.426990 4.495237 4.501488 2.331908 3.832427 40 H 6.973092 2.577312 2.611603 5.841877 5.044672 41 H 8.347178 5.199715 2.601028 4.762192 5.368744 42 H 5.780725 3.094724 5.749753 4.833070 2.128597 43 H 2.449359 6.825132 11.106785 6.073078 6.613267 44 H 7.957627 6.127390 6.628332 4.578619 3.128748 45 H 4.435171 8.714098 12.651472 6.959493 8.010515 46 H 4.893427 7.393716 10.047834 3.846879 5.987203 47 H 6.780615 10.862800 14.484653 8.413785 9.694168 48 H 7.109447 9.856984 12.293109 6.111513 8.124474 6 7 8 9 10 6 N 0.000000 7 N 5.117472 0.000000 8 N 6.985828 2.255304 0.000000 9 N 7.603038 10.710477 12.826435 0.000000 10 C 3.191497 2.945071 4.383457 10.308753 0.000000 11 C 2.483732 4.438967 5.826210 10.025526 1.556576 12 C 3.572701 2.419639 3.596824 10.386609 1.549792 13 C 4.631614 3.311462 4.126562 11.734005 1.531787 14 C 3.005204 5.365033 6.865663 10.069510 2.546804 15 C 1.297592 4.891297 6.464448 8.861678 2.529196 16 C 5.501291 4.152606 4.299088 12.859500 2.570157 17 C 5.440944 3.591874 4.418593 12.085496 2.544964 18 C 1.375852 5.982828 7.794083 6.859168 4.382578 19 C 6.832381 5.042429 4.746140 14.147163 3.860742 20 C 6.783264 4.579190 4.854021 13.434726 3.840061 21 C 6.066189 2.199273 1.324148 12.362299 3.507573 22 C 2.314988 6.420638 7.942973 7.767886 4.752993 23 C 7.360942 5.196108 4.987806 14.384699 4.326853 24 C 2.449037 6.709978 8.679039 5.391716 5.485158 25 C 6.431376 1.323523 1.353632 11.834312 4.039594 26 C 3.734732 7.910907 9.800330 4.832228 6.782145 27 C 2.828212 6.496290 8.632448 4.832436 5.530930 28 C 4.870199 8.773114 10.744321 3.509815 7.877250 29 C 4.212291 7.516706 9.686504 3.509837 6.824606 30 C 5.063554 8.599415 10.694813 2.592087 7.898294 31 C 6.457938 9.734213 11.846963 1.163547 9.214572 32 H 3.327945 4.925384 5.934039 10.930066 2.141542 33 H 3.000317 2.717622 4.208858 9.420177 2.165638 34 H 4.023803 3.298844 3.917527 11.049977 2.202780 35 H 2.764391 5.292447 7.051867 9.268941 2.819195 36 H 4.039462 5.460236 6.748028 11.021706 2.763172 37 H 3.251903 6.374531 7.830575 10.137510 3.497070 38 H 3.752669 1.945074 4.033719 9.616306 1.929750 39 H 5.199255 3.495533 4.751736 11.358350 2.709292 40 H 7.576793 5.867635 5.275799 15.005848 4.724254 41 H 7.518905 5.168384 5.457184 13.821048 4.711613 42 H 6.403896 3.227046 2.154237 12.974669 3.908543 43 H 3.358873 7.255345 8.682206 7.737957 5.766024 44 H 7.142684 2.102563 2.149705 12.021314 4.873604 45 H 4.093740 8.331906 10.072998 5.636198 7.082419 46 H 2.452648 5.728187 7.917442 5.653360 4.738941 47 H 5.836926 9.734606 11.647485 3.491097 8.862632 48 H 4.846131 7.645269 9.864338 3.491063 7.149309 11 12 13 14 15 11 C 0.000000 12 C 2.547122 0.000000 13 C 2.520793 2.520263 0.000000 14 C 1.529711 3.905720 3.060719 0.000000 15 C 1.502806 2.892260 3.854924 2.489414 0.000000 16 C 3.162886 3.070287 1.395389 3.827249 4.486854 17 C 3.561093 3.635190 1.395898 3.611457 4.890654 18 C 3.665205 4.404684 5.861351 4.277678 2.217235 19 C 4.445640 4.370770 2.449866 4.851132 5.829257 20 C 4.740896 4.791943 2.440279 4.675014 6.152021 21 C 4.804104 2.523883 3.402585 5.991876 5.401357 22 C 3.912901 4.503868 6.154473 4.781225 2.437235 23 C 5.074383 5.062544 2.795203 5.183172 6.522161 24 C 4.924619 5.528615 6.982871 5.318024 3.578058 25 C 5.570456 3.465753 4.006961 6.470016 6.135927 26 C 6.153922 6.681396 8.288599 6.582787 4.722053 27 C 5.200954 5.764012 6.971642 5.366140 4.115939 28 C 7.344252 7.808329 9.383046 7.655513 5.970248 29 C 6.562564 7.036333 8.237160 6.632790 5.501443 30 C 7.522474 7.965744 9.363295 7.679882 6.298548 31 C 8.895644 9.288538 10.657110 8.982954 7.708737 32 H 1.094766 2.806406 2.638835 2.154705 2.114107 33 H 2.845098 1.092473 3.455607 4.188209 2.618119 34 H 2.745549 1.088788 2.860874 4.219375 3.077467 35 H 2.164036 4.187960 3.522061 1.090996 2.739953 36 H 2.169366 4.235372 2.686499 1.093192 3.442217 37 H 2.165070 4.704712 4.007787 1.093088 2.733433 38 H 3.225369 2.418295 2.703055 3.786257 3.728781 39 H 3.746313 3.881250 2.131210 3.615186 4.907529 40 H 5.161647 5.049973 3.426969 5.635799 6.479570 41 H 5.624124 5.704415 3.426544 5.379972 7.007109 42 H 4.969812 2.862367 3.712046 6.238712 5.568718 43 H 4.949638 5.364075 7.153247 5.830844 3.498208 44 H 6.419680 4.448497 4.799028 7.183505 6.978318 45 H 6.339457 6.868250 8.570272 6.882854 4.848996 46 H 4.547433 5.149022 6.111721 4.616710 3.709295 47 H 8.285502 8.720310 10.375172 8.627329 6.868179 48 H 7.027954 7.463883 8.476856 6.968401 6.135596 16 17 18 19 20 16 C 0.000000 17 C 2.374529 0.000000 18 C 6.620674 6.751777 0.000000 19 C 1.385833 2.786136 7.983767 0.000000 20 C 2.762027 1.392004 8.096780 2.428521 0.000000 21 C 3.440797 4.090622 6.840919 4.148209 4.710191 22 C 6.648664 7.243161 1.373368 8.011546 8.523897 23 C 2.370381 2.387634 8.613989 1.388694 1.387849 24 C 7.881221 7.709919 1.467726 9.232657 9.085718 25 C 4.603756 4.080851 7.279764 5.199099 4.728994 26 C 9.107002 9.076789 2.508170 10.473728 10.449611 27 C 8.053838 7.461070 2.478580 9.350882 8.835745 28 C 10.293439 10.057445 3.777456 11.649912 11.440297 29 C 9.370202 8.619841 3.758559 10.646972 9.980167 30 C 10.414627 9.856536 4.267121 11.731955 11.231093 31 C 11.754256 11.065424 5.695634 13.054645 12.427045 32 H 2.755107 3.857381 4.315330 3.989276 4.830688 33 H 4.123343 4.468689 3.613512 5.446780 5.718583 34 H 2.909027 4.160974 4.714672 4.188901 5.155714 35 H 4.550416 3.809523 4.075323 5.572063 4.968344 36 H 3.361442 2.986821 5.339837 4.148294 3.837337 37 H 4.552280 4.617073 4.323438 5.521407 5.572956 38 H 3.982439 2.866009 4.858565 5.029642 4.178493 39 H 3.355165 1.084344 6.524453 3.870428 2.149139 40 H 2.154290 3.869946 8.651780 1.083858 3.414813 41 H 3.846543 2.167039 8.857422 3.404506 1.084609 42 H 3.349025 4.591311 7.110606 3.981642 5.090288 43 H 7.567460 8.278960 2.219689 8.922117 9.548455 44 H 5.484537 4.605867 7.994984 5.959376 5.140413 45 H 9.246116 9.484396 2.740886 10.618312 10.833867 46 H 7.274979 6.488285 2.666095 8.525832 7.851108 47 H 11.234800 11.094615 4.655258 12.601099 12.476840 48 H 9.697514 8.689302 4.628203 10.915710 10.012143 21 22 23 24 25 21 C 0.000000 22 C 6.854087 0.000000 23 C 4.712454 8.835219 0.000000 24 C 7.861103 2.536286 9.745584 0.000000 25 C 2.089868 7.649444 5.230377 8.000841 0.000000 26 C 8.957670 3.029881 11.059364 1.403624 9.170588 27 C 7.983910 3.768107 9.670186 1.403628 7.768950 28 C 10.004863 4.411486 12.148576 2.425150 10.005998 29 C 9.139988 4.951187 10.892772 2.426026 8.733696 30 C 10.089871 5.212424 12.076212 2.799630 9.809949 31 C 11.325329 6.617255 13.335593 4.228169 10.895966 32 H 4.798227 4.233734 4.857418 5.688935 5.924895 33 H 3.247076 3.775175 6.101317 4.632462 3.889883 34 H 2.645744 4.498150 5.139456 5.982981 4.132621 35 H 6.305195 4.871765 5.718962 4.864271 6.452444 36 H 5.962113 5.803258 4.322617 6.375317 6.415867 37 H 6.876486 4.697917 5.948731 5.370212 7.497136 38 H 3.671110 5.579423 5.075918 5.537005 3.129162 39 H 4.554333 7.206529 3.375001 7.310202 4.103117 40 H 4.638749 8.530982 2.164092 9.965754 5.933854 41 H 5.520031 9.390088 2.146746 9.746220 5.204166 42 H 1.080768 6.922799 4.803992 8.248754 3.149772 43 H 7.584296 1.081203 9.808099 2.945768 8.442889 44 H 3.135219 8.478180 5.779071 8.579261 1.081217 45 H 9.136772 2.738655 11.322799 2.164563 9.574177 46 H 7.325504 4.028946 8.748940 2.148170 7.001256 47 H 10.887911 5.076559 13.148835 3.409848 10.948541 48 H 9.442162 5.892733 11.027750 3.411088 8.807025 26 27 28 29 30 26 C 0.000000 27 C 2.418003 0.000000 28 C 1.385735 2.792210 0.000000 29 C 2.793151 1.386303 2.430940 0.000000 30 C 2.411900 2.411140 1.403374 1.402442 0.000000 31 C 3.717231 3.717181 2.451710 2.451523 1.428539 32 H 6.810173 6.134637 8.076361 7.512988 8.386340 33 H 5.733235 4.912309 6.827321 6.151761 7.009799 34 H 7.026250 6.429253 8.246173 7.742261 8.564627 35 H 6.187681 4.661337 7.125626 5.841920 6.979955 36 H 7.660899 6.340785 8.715362 7.574796 8.680469 37 H 6.509784 5.574070 7.606362 6.818230 7.743541 38 H 6.875549 5.164367 7.722874 6.240597 7.449346 39 H 8.704339 6.881887 9.575797 7.946713 9.241890 40 H 11.150327 10.191006 12.375908 11.515139 12.546086 41 H 11.133204 9.364111 12.048107 10.426617 11.729556 42 H 9.280643 8.531939 10.409744 9.745935 10.623815 43 H 2.927564 4.310963 4.259368 5.312044 5.292433 44 H 9.751704 8.196995 10.478840 9.043264 10.156817 45 H 1.085278 3.406936 2.133558 3.878298 3.390361 46 H 3.396505 1.084714 3.876828 2.149135 3.398942 47 H 2.149316 3.877406 1.085224 3.413117 2.159979 48 H 3.878466 2.150585 3.413199 1.085335 2.158950 31 32 33 34 35 31 C 0.000000 32 H 9.785090 0.000000 33 H 8.324746 3.300719 0.000000 34 H 9.927627 2.577941 1.778439 0.000000 35 H 8.219206 3.061668 4.290101 4.727968 0.000000 36 H 9.955388 2.501120 4.743234 4.519837 1.775650 37 H 9.049376 2.483779 4.906132 4.855796 1.774293 38 H 8.614635 4.033256 2.566990 3.473980 3.487253 39 H 10.381683 4.310838 4.507758 4.621117 3.491350 40 H 13.895769 4.521076 6.125959 4.662333 6.452019 41 H 12.859704 5.809000 6.569902 6.159136 5.525886 42 H 11.907080 4.727342 3.640744 2.544150 6.712333 43 H 6.626429 5.172288 4.590439 5.263518 5.934524 44 H 11.148529 6.857989 4.779864 5.184237 7.047745 45 H 4.583070 6.842335 5.944849 7.049198 6.647294 46 H 4.597583 5.563473 4.413843 5.916755 3.818417 47 H 2.673726 8.957046 7.722295 9.092195 8.141603 48 H 2.673386 8.041926 6.638342 8.268315 6.067069 36 37 38 39 40 36 H 0.000000 37 H 1.774325 0.000000 38 H 3.983694 4.822056 0.000000 39 H 3.134691 4.672862 2.394381 0.000000 40 H 4.960248 6.180071 6.006882 4.954209 0.000000 41 H 4.505562 6.274708 4.731372 2.501015 4.303216 42 H 6.196028 7.016414 4.496711 5.224847 4.235492 43 H 6.849299 5.675145 6.556279 8.261158 9.376311 44 H 7.092115 8.242904 3.647891 4.459784 6.725418 45 H 7.969643 6.711432 7.410216 9.223446 11.207444 46 H 5.514489 4.975193 4.243187 5.854328 9.416633 47 H 9.700102 8.514764 8.758478 10.638194 13.290791 48 H 7.822526 7.238060 6.325506 7.910853 11.840406 41 42 43 44 45 41 H 0.000000 42 H 5.989866 0.000000 43 H 10.432938 7.587237 0.000000 44 H 5.409406 4.166935 9.274127 0.000000 45 H 11.589782 9.339263 2.281472 10.237669 0.000000 46 H 8.334822 7.936195 4.777406 7.400760 4.298901 47 H 13.105261 11.248197 4.716123 11.430563 2.459436 48 H 10.352139 10.137197 6.331844 8.996261 4.963582 46 47 48 46 H 0.000000 47 H 4.962040 0.000000 48 H 2.484753 4.307729 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865651 0.0627965 0.0601840 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1154805700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0612251001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000023 -0.000025 -0.000008 Rot= 1.000000 -0.000019 -0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278750 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003768 0.000002616 -0.000013815 2 9 -0.000002106 -0.000001231 -0.000003860 3 9 -0.000009423 -0.000000370 0.000001244 4 8 0.000003978 0.000003050 -0.000009353 5 7 0.000003181 0.000001738 0.000012268 6 7 0.000008210 0.000004837 0.000002107 7 7 0.000006331 0.000007155 0.000000982 8 7 0.000004388 -0.000001525 -0.000002661 9 7 -0.000007776 0.000001115 0.000000145 10 6 -0.000009292 -0.000014525 0.000018010 11 6 -0.000000780 0.000013073 -0.000014466 12 6 0.000001031 -0.000003641 -0.000000936 13 6 0.000003453 0.000006015 -0.000017830 14 6 -0.000001448 -0.000004365 0.000000568 15 6 0.000002870 -0.000009368 0.000020523 16 6 -0.000001332 -0.000003840 0.000017841 17 6 0.000005635 0.000001385 0.000006530 18 6 -0.000010672 0.000000943 -0.000008233 19 6 -0.000002217 -0.000000101 0.000000479 20 6 -0.000012411 -0.000001149 0.000003605 21 6 0.000005217 -0.000010749 0.000002069 22 6 0.000005719 -0.000007809 0.000002347 23 6 0.000017513 0.000004398 -0.000000188 24 6 0.000002124 0.000000304 -0.000003549 25 6 -0.000011237 0.000000732 0.000003786 26 6 0.000006114 0.000002425 -0.000005231 27 6 -0.000002023 -0.000000267 -0.000005712 28 6 -0.000008314 -0.000003111 -0.000000248 29 6 0.000001436 -0.000000859 0.000003599 30 6 -0.000000021 0.000003530 -0.000005038 31 6 0.000007606 -0.000000190 -0.000008637 32 1 0.000000348 -0.000001418 0.000002473 33 1 -0.000001143 -0.000000191 -0.000001284 34 1 -0.000001304 -0.000002870 0.000000649 35 1 0.000000156 0.000003051 -0.000000806 36 1 -0.000000628 0.000000589 -0.000000640 37 1 -0.000000212 0.000001154 -0.000003087 38 1 -0.000002564 0.000001574 0.000001495 39 1 0.000000079 0.000001449 0.000002257 40 1 0.000001498 -0.000000871 0.000003168 41 1 -0.000000833 0.000002346 0.000002302 42 1 -0.000000185 0.000004242 0.000005670 43 1 0.000002500 -0.000002114 -0.000002773 44 1 -0.000000863 0.000001548 0.000004068 45 1 0.000001289 -0.000001612 -0.000001744 46 1 0.000000204 0.000001241 -0.000001979 47 1 0.000001961 -0.000000695 -0.000002269 48 1 -0.000002291 0.000002362 -0.000003844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020523 RMS 0.000005829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011603 RMS 0.000002486 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= -1.16D-08 DEPred=-1.16D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00297 0.00372 0.00633 0.00668 Eigenvalues --- 0.01013 0.01026 0.01332 0.01516 0.01730 Eigenvalues --- 0.01766 0.01814 0.01887 0.02015 0.02049 Eigenvalues --- 0.02059 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02172 0.02179 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02228 0.02243 0.02250 0.02262 Eigenvalues --- 0.02423 0.02502 0.02570 0.02601 0.02743 Eigenvalues --- 0.03970 0.04239 0.04943 0.05193 0.05578 Eigenvalues --- 0.05640 0.05683 0.05909 0.06507 0.06678 Eigenvalues --- 0.06996 0.07864 0.08579 0.09218 0.12738 Eigenvalues --- 0.14725 0.15915 0.15958 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16013 0.16070 0.16217 0.16392 0.16918 Eigenvalues --- 0.17371 0.19108 0.20389 0.22008 0.22378 Eigenvalues --- 0.22726 0.23314 0.23534 0.24022 0.24108 Eigenvalues --- 0.24574 0.24691 0.24886 0.24905 0.25004 Eigenvalues --- 0.25151 0.25389 0.25854 0.25925 0.27302 Eigenvalues --- 0.27479 0.29052 0.29353 0.30136 0.31622 Eigenvalues --- 0.32429 0.33143 0.33675 0.34248 0.34452 Eigenvalues --- 0.34469 0.34556 0.34622 0.34823 0.35318 Eigenvalues --- 0.35343 0.35360 0.35421 0.35460 0.35502 Eigenvalues --- 0.35572 0.35886 0.35904 0.36135 0.36248 Eigenvalues --- 0.36824 0.41107 0.41549 0.41643 0.42325 Eigenvalues --- 0.42855 0.43106 0.44879 0.45367 0.46201 Eigenvalues --- 0.46524 0.47076 0.47374 0.47545 0.47874 Eigenvalues --- 0.48061 0.49086 0.49344 0.51805 0.52335 Eigenvalues --- 0.53256 0.54613 0.55280 0.56370 0.61002 Eigenvalues --- 0.63014 0.65133 1.26059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.44407174D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81098 -0.81098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032169 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30549 -0.00001 0.00001 -0.00003 -0.00002 3.30547 R2 3.23615 0.00000 -0.00001 0.00001 -0.00000 3.23614 R3 2.55780 -0.00001 0.00000 -0.00001 -0.00001 2.55779 R4 2.53742 0.00001 0.00001 0.00001 0.00002 2.53744 R5 2.66295 0.00001 0.00001 0.00002 0.00003 2.66298 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55269 0.00001 -0.00000 0.00001 0.00001 2.55270 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53365 -0.00000 -0.00001 -0.00000 -0.00002 2.53363 R10 2.45209 0.00000 -0.00001 0.00001 -0.00000 2.45209 R11 2.59998 -0.00001 0.00001 -0.00002 -0.00001 2.59997 R12 2.50110 0.00000 -0.00000 0.00001 0.00000 2.50110 R13 2.50228 0.00000 0.00000 0.00001 0.00001 2.50229 R14 2.55799 -0.00001 0.00000 -0.00001 -0.00001 2.55799 R15 2.19879 -0.00001 -0.00000 -0.00000 -0.00001 2.19878 R16 2.94150 -0.00001 0.00000 -0.00002 -0.00002 2.94148 R17 2.92868 -0.00000 -0.00001 -0.00000 -0.00002 2.92867 R18 2.89466 -0.00000 -0.00002 -0.00001 -0.00002 2.89463 R19 2.89073 0.00000 -0.00000 -0.00000 -0.00001 2.89073 R20 2.83989 0.00000 -0.00000 0.00001 0.00001 2.83990 R21 2.06881 0.00000 0.00001 0.00000 0.00001 2.06882 R22 2.06448 -0.00000 0.00000 -0.00001 -0.00000 2.06447 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00001 -0.00002 0.00002 0.00000 2.63691 R25 2.63787 -0.00001 0.00000 -0.00001 -0.00001 2.63786 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00001 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61885 -0.00000 0.00001 -0.00000 0.00001 2.61885 R30 2.63051 0.00000 -0.00000 0.00001 0.00001 2.63051 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59529 0.00000 0.00000 0.00001 0.00001 2.59530 R33 2.77360 0.00000 -0.00001 0.00001 -0.00000 2.77360 R34 2.62425 0.00000 -0.00001 0.00000 -0.00001 2.62424 R35 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 -0.00001 0.00000 -0.00001 -0.00001 2.62265 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65247 0.00000 -0.00001 0.00000 -0.00001 2.65247 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61866 -0.00001 -0.00000 -0.00001 -0.00001 2.61865 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00001 -0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65199 0.00000 -0.00001 0.00000 -0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65023 -0.00000 -0.00001 -0.00000 -0.00001 2.65022 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00001 -0.00000 0.00001 2.69956 A1 1.56208 0.00000 -0.00000 0.00000 0.00000 1.56209 A2 1.85974 -0.00000 0.00002 -0.00002 -0.00000 1.85974 A3 2.09167 0.00000 -0.00002 0.00001 -0.00001 2.09166 A4 1.91270 -0.00000 0.00001 -0.00001 -0.00000 1.91270 A5 2.26711 -0.00000 0.00001 -0.00001 0.00000 2.26712 A6 1.95533 0.00000 0.00001 -0.00000 0.00001 1.95533 A7 1.79112 -0.00000 -0.00001 0.00001 0.00000 1.79112 A8 1.79067 0.00000 -0.00001 0.00001 0.00000 1.79067 A9 1.87903 0.00000 0.00003 -0.00001 0.00002 1.87905 A10 1.90095 0.00000 0.00002 -0.00001 0.00001 1.90096 A11 1.93596 -0.00000 0.00000 -0.00004 -0.00004 1.93592 A12 1.92271 -0.00000 -0.00003 0.00002 -0.00001 1.92270 A13 1.90964 0.00000 -0.00001 0.00003 0.00002 1.90966 A14 1.91530 0.00000 -0.00000 0.00001 0.00001 1.91530 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94623 0.00000 0.00001 0.00002 0.00003 1.94626 A17 1.85779 -0.00000 -0.00002 0.00001 -0.00001 1.85778 A18 1.92594 -0.00000 0.00000 -0.00001 -0.00000 1.92594 A19 1.90676 0.00000 0.00001 -0.00000 0.00000 1.90677 A20 1.88358 -0.00000 -0.00000 -0.00002 -0.00002 1.88356 A21 1.91742 0.00000 0.00000 -0.00001 -0.00001 1.91741 A22 1.90172 -0.00000 -0.00000 -0.00001 -0.00001 1.90171 A23 1.88250 0.00000 -0.00000 0.00001 0.00001 1.88251 A24 1.89997 0.00000 -0.00000 0.00000 -0.00000 1.89997 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90658 0.00000 0.00000 0.00001 0.00002 1.90660 A27 2.14229 -0.00000 -0.00001 0.00000 -0.00001 2.14228 A28 2.10624 -0.00000 0.00001 -0.00001 -0.00000 2.10624 A29 2.03461 0.00000 0.00000 0.00001 0.00001 2.03462 A30 1.92342 -0.00000 -0.00001 -0.00001 -0.00002 1.92340 A31 1.92852 0.00000 0.00001 -0.00000 0.00001 1.92853 A32 1.92269 0.00000 0.00002 0.00000 0.00002 1.92271 A33 1.89842 0.00000 -0.00001 0.00000 -0.00000 1.89842 A34 1.89642 0.00000 -0.00001 0.00000 -0.00000 1.89642 A35 1.89368 -0.00000 -0.00000 0.00000 -0.00000 1.89368 A36 1.98367 0.00000 -0.00000 0.00001 0.00000 1.98367 A37 2.12100 0.00001 -0.00002 0.00001 -0.00000 2.12100 A38 2.17846 -0.00001 0.00002 -0.00002 0.00000 2.17847 A39 2.08189 0.00000 -0.00001 0.00002 0.00001 2.08190 A40 2.04592 0.00000 0.00001 -0.00000 0.00000 2.04593 A41 2.15534 -0.00000 0.00000 -0.00001 -0.00001 2.15533 A42 2.13215 -0.00000 -0.00001 -0.00000 -0.00001 2.13215 A43 2.05818 -0.00000 0.00001 -0.00000 0.00000 2.05818 A44 2.09283 0.00000 -0.00000 0.00000 0.00000 2.09284 A45 2.00215 0.00000 -0.00001 0.00000 -0.00001 2.00215 A46 2.07484 -0.00000 -0.00001 -0.00000 -0.00002 2.07482 A47 2.20611 0.00000 0.00002 0.00000 0.00003 2.20614 A48 2.04855 -0.00000 -0.00001 0.00000 -0.00001 2.04854 A49 2.11125 -0.00000 -0.00001 -0.00001 -0.00002 2.11123 A50 2.12338 0.00000 0.00002 0.00000 0.00002 2.12341 A51 2.06626 -0.00000 0.00000 -0.00001 -0.00001 2.06625 A52 2.12224 0.00000 -0.00000 -0.00000 -0.00000 2.12224 A53 2.09468 0.00000 0.00000 0.00001 0.00001 2.09469 A54 1.92662 -0.00000 0.00000 -0.00000 0.00000 1.92662 A55 2.14136 0.00001 -0.00000 0.00002 0.00002 2.14138 A56 2.21517 -0.00000 -0.00000 -0.00002 -0.00002 2.21515 A57 1.92152 -0.00000 0.00001 -0.00001 -0.00000 1.92152 A58 2.10885 0.00000 -0.00001 0.00001 -0.00001 2.10884 A59 2.25275 0.00000 0.00000 0.00000 0.00001 2.25275 A60 2.06873 -0.00000 0.00000 -0.00001 -0.00000 2.06873 A61 2.08500 -0.00000 -0.00001 -0.00000 -0.00001 2.08499 A62 2.12945 0.00000 0.00000 0.00001 0.00002 2.12947 A63 2.12448 -0.00000 0.00001 0.00000 0.00001 2.12449 A64 2.08289 0.00000 0.00001 -0.00000 0.00000 2.08290 A65 2.07581 -0.00000 -0.00001 -0.00000 -0.00001 2.07579 A66 2.00346 -0.00000 0.00001 -0.00001 -0.00000 2.00345 A67 2.12247 0.00000 0.00001 0.00000 0.00001 2.12248 A68 2.15724 0.00000 -0.00002 0.00001 -0.00001 2.15723 A69 2.10807 0.00000 0.00001 0.00000 0.00001 2.10808 A70 2.09972 -0.00000 0.00001 0.00000 0.00001 2.09973 A71 2.07533 -0.00000 -0.00001 -0.00000 -0.00002 2.07532 A72 2.10862 -0.00000 0.00001 -0.00000 0.00001 2.10862 A73 2.07378 0.00000 0.00000 0.00001 0.00001 2.07379 A74 2.10078 -0.00000 -0.00001 -0.00000 -0.00001 2.10077 A75 2.08931 0.00000 0.00001 0.00000 0.00001 2.08932 A76 2.10122 -0.00000 -0.00001 -0.00000 -0.00001 2.10121 A77 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08868 0.00000 0.00000 0.00001 0.00001 2.08868 A79 2.10233 -0.00000 -0.00000 -0.00001 -0.00001 2.10232 A80 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A81 2.09587 -0.00000 -0.00001 -0.00000 -0.00002 2.09585 A82 2.09322 0.00000 0.00001 0.00001 0.00001 2.09323 A83 2.09409 -0.00000 0.00001 -0.00000 0.00000 2.09410 A84 3.14165 0.00000 -0.00004 0.00001 -0.00002 3.14163 A85 3.14134 -0.00000 0.00027 -0.00036 -0.00008 3.14126 D1 0.00518 -0.00000 0.00003 -0.00012 -0.00009 0.00509 D2 -3.12653 -0.00000 -0.00001 -0.00007 -0.00008 -3.12661 D3 -0.00439 0.00000 -0.00002 0.00012 0.00011 -0.00429 D4 3.12613 0.00000 0.00002 0.00004 0.00006 3.12619 D5 -2.85324 -0.00000 0.00013 -0.00003 0.00010 -2.85314 D6 -0.76863 -0.00000 0.00012 -0.00002 0.00010 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3.13258 0.00000 -0.00002 0.00002 0.00000 3.13258 D26 0.01763 -0.00000 0.00004 -0.00003 0.00001 0.01764 D27 -3.13303 -0.00000 0.00002 -0.00001 0.00001 -3.13302 D28 -0.00966 -0.00000 0.00000 -0.00005 -0.00005 -0.00971 D29 3.13912 0.00000 -0.00002 0.00004 0.00002 3.13914 D30 -0.93701 0.00000 -0.00003 0.00010 0.00007 -0.93694 D31 1.22085 0.00000 -0.00002 0.00010 0.00009 1.22093 D32 -3.01222 0.00000 -0.00003 0.00010 0.00007 -3.01215 D33 -3.00771 0.00000 -0.00005 0.00010 0.00005 -3.00766 D34 -0.84985 0.00000 -0.00004 0.00011 0.00007 -0.84978 D35 1.20026 0.00000 -0.00005 0.00010 0.00006 1.20032 D36 1.16847 -0.00000 -0.00002 0.00006 0.00004 1.16852 D37 -2.95686 -0.00000 -0.00001 0.00007 0.00006 -2.95680 D38 -0.90674 -0.00000 -0.00002 0.00006 0.00004 -0.90669 D39 1.23608 -0.00000 -0.00004 -0.00001 -0.00006 1.23603 D40 -0.84503 -0.00000 -0.00004 0.00000 -0.00004 -0.84507 D41 -2.95531 -0.00000 -0.00005 -0.00001 -0.00006 -2.95537 D42 -2.98988 -0.00000 -0.00002 -0.00002 -0.00003 -2.98991 D43 1.21219 -0.00000 -0.00002 0.00000 -0.00001 1.21218 D44 -0.89809 -0.00000 -0.00002 -0.00002 -0.00003 -0.89812 D45 -0.88628 0.00000 -0.00006 0.00004 -0.00002 -0.88629 D46 -2.96739 0.00000 -0.00006 0.00006 0.00000 -2.96739 D47 1.20552 0.00000 -0.00006 0.00004 -0.00002 1.20550 D48 -3.05742 0.00000 -0.00003 0.00003 -0.00000 -3.05742 D49 0.07274 -0.00000 -0.00001 0.00000 -0.00001 0.07273 D50 1.15532 0.00000 -0.00005 0.00004 -0.00001 1.15531 D51 -1.99770 0.00000 -0.00003 0.00002 -0.00002 -1.99772 D52 -0.95618 -0.00000 -0.00000 -0.00001 -0.00001 -0.95620 D53 2.17398 -0.00000 0.00002 -0.00004 -0.00002 2.17396 D54 1.11579 0.00000 -0.00001 -0.00003 -0.00004 1.11576 D55 -0.98280 0.00000 0.00001 -0.00003 -0.00002 -0.98283 D56 -3.07502 0.00000 -0.00001 -0.00003 -0.00004 -3.07506 D57 -1.05358 -0.00000 -0.00002 -0.00005 -0.00007 -1.05366 D58 3.13101 -0.00000 -0.00001 -0.00005 -0.00006 3.13095 D59 1.03879 -0.00000 -0.00003 -0.00005 -0.00008 1.03872 D60 -3.12177 0.00000 -0.00003 -0.00002 -0.00005 -3.12182 D61 1.06282 0.00000 -0.00001 -0.00002 -0.00003 1.06278 D62 -1.02940 0.00000 -0.00003 -0.00002 -0.00005 -1.02945 D63 1.87868 0.00000 0.00030 0.00001 0.00031 1.87899 D64 -1.25189 0.00000 0.00026 0.00006 0.00032 -1.25157 D65 -2.23811 0.00000 0.00031 0.00002 0.00033 -2.23777 D66 0.91451 0.00000 0.00027 0.00007 0.00034 0.91485 D67 -0.15580 0.00000 0.00032 -0.00000 0.00032 -0.15548 D68 2.99682 0.00000 0.00028 0.00005 0.00033 2.99715 D69 -0.00743 -0.00000 0.00002 -0.00002 -0.00001 -0.00744 D70 3.12614 -0.00000 0.00002 -0.00002 0.00000 3.12615 D71 -3.13803 -0.00000 -0.00000 0.00000 -0.00000 -3.13803 D72 -0.00446 -0.00000 -0.00000 0.00001 0.00001 -0.00445 D73 -3.12835 0.00000 -0.00002 0.00002 0.00000 -3.12835 D74 0.01980 0.00000 -0.00003 0.00003 -0.00000 0.01980 D75 0.00249 0.00000 -0.00000 -0.00000 -0.00000 0.00249 D76 -3.13254 0.00000 -0.00001 0.00000 -0.00001 -3.13255 D77 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D78 -0.00259 0.00000 0.00001 0.00000 0.00001 -0.00258 D79 0.00292 -0.00000 0.00000 -0.00001 -0.00001 0.00291 D80 -3.13632 -0.00000 0.00000 -0.00001 -0.00001 -3.13632 D81 0.00083 -0.00000 0.00000 -0.00001 -0.00000 0.00083 D82 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 0.00001 -0.00001 0.00000 3.13574 D84 -0.00593 -0.00000 0.00001 -0.00001 0.00000 -0.00593 D85 0.00302 -0.00000 0.00000 -0.00011 -0.00011 0.00291 D86 -3.12633 -0.00000 -0.00004 -0.00002 -0.00006 -3.12639 D87 3.13053 -0.00000 0.00003 -0.00007 -0.00004 3.13048 D88 0.00117 0.00000 -0.00001 0.00002 0.00001 0.00119 D89 -2.96677 -0.00000 -0.00044 -0.00006 -0.00050 -2.96727 D90 0.17684 -0.00000 -0.00042 -0.00008 -0.00050 0.17634 D91 0.18944 -0.00000 -0.00047 -0.00011 -0.00057 0.18886 D92 -2.95014 -0.00000 -0.00045 -0.00012 -0.00057 -2.95071 D93 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 0.00000 -0.00001 0.00000 -0.00000 -0.00160 D96 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 -0.00000 0.00001 0.00000 -0.00251 D99 -0.00251 0.00000 0.00001 -0.00000 0.00001 -0.00250 D100 3.13915 0.00000 0.00000 0.00000 0.00001 3.13915 D101 -3.13172 -0.00000 -0.00001 -0.00001 -0.00002 -3.13174 D102 0.02249 -0.00000 -0.00004 -0.00001 -0.00005 0.02244 D103 0.00787 -0.00000 -0.00003 0.00001 -0.00002 0.00785 D104 -3.12111 -0.00000 -0.00006 0.00001 -0.00005 -3.12116 D105 3.13345 0.00000 0.00001 0.00001 0.00002 3.13347 D106 -0.00451 0.00000 0.00001 0.00001 0.00002 -0.00449 D107 -0.00618 -0.00000 0.00002 -0.00001 0.00002 -0.00617 D108 3.13904 0.00000 0.00003 -0.00001 0.00002 3.13906 D109 -0.00429 0.00000 0.00002 -0.00001 0.00001 -0.00427 D110 -3.13960 -0.00000 -0.00001 -0.00000 -0.00001 -3.13961 D111 3.12486 0.00000 0.00005 -0.00001 0.00004 3.12491 D112 -0.01045 0.00000 0.00002 -0.00000 0.00002 -0.01043 D113 0.00094 0.00000 -0.00001 0.00001 -0.00000 0.00094 D114 -3.13838 0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13885 0.00000 -0.00001 0.00001 -0.00000 3.13885 D116 -0.00047 0.00000 -0.00001 0.00000 -0.00001 -0.00048 D117 -0.00108 0.00000 -0.00000 0.00001 0.00000 -0.00108 D118 -3.13991 0.00000 -0.00002 0.00002 -0.00000 -3.13991 D119 3.13426 0.00000 0.00002 0.00000 0.00002 3.13429 D120 -0.00456 0.00000 0.00001 0.00001 0.00002 -0.00454 D121 0.00274 -0.00000 -0.00000 -0.00001 -0.00001 0.00273 D122 3.14157 -0.00000 0.00001 -0.00002 -0.00000 3.14156 D123 -3.14111 -0.00000 -0.00001 -0.00000 -0.00001 -3.14111 D124 -0.00228 -0.00000 0.00001 -0.00001 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001942 0.000006 NO RMS Displacement 0.000322 0.000004 NO Predicted change in Energy=-6.418109D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762015 -1.632192 2.627281 2 9 0 -3.562689 -1.019374 1.751079 3 9 0 -6.953551 -0.906753 -1.481288 4 8 0 -0.769998 0.275952 -1.203231 5 7 0 -2.139447 1.986221 0.764045 6 7 0 1.556474 -1.068209 0.257565 7 7 0 -1.855629 2.696705 -0.349242 8 7 0 -3.726585 3.486665 0.631505 9 7 0 8.614099 0.927071 -1.746142 10 6 0 -1.497995 -0.216042 -0.101518 11 6 0 -0.873001 -1.582317 0.305388 12 6 0 -1.382513 0.793794 1.068408 13 6 0 -2.971810 -0.418784 -0.466341 14 6 0 -0.802314 -2.536165 -0.888422 15 6 0 0.489458 -1.405531 0.914398 16 6 0 -3.934369 -0.804182 0.467503 17 6 0 -3.417820 -0.207844 -1.772135 18 6 0 2.656103 -0.963879 1.077862 19 6 0 -5.274481 -0.974845 0.158436 20 6 0 -4.752324 -0.367885 -2.134308 21 6 0 -3.261405 2.459244 1.325331 22 6 0 2.412076 -1.233045 2.402305 23 6 0 -5.660296 -0.749001 -1.156324 24 6 0 3.943272 -0.572032 0.491456 25 6 0 -2.836252 3.584925 -0.383365 26 6 0 5.139834 -0.645458 1.221530 27 6 0 3.983181 -0.108909 -0.832963 28 6 0 6.342811 -0.259432 0.652250 29 6 0 5.180755 0.278273 -1.414122 30 6 0 6.368217 0.205958 -0.671465 31 6 0 7.605997 0.603209 -1.263776 32 1 0 -1.530824 -2.008686 1.069588 33 1 0 -0.332099 1.063927 1.199373 34 1 0 -1.766438 0.383537 2.001015 35 1 0 -0.134043 -2.135268 -1.651947 36 1 0 -1.794128 -2.674976 -1.326727 37 1 0 -0.424354 -3.511106 -0.569864 38 1 0 -0.985762 1.225555 -1.277696 39 1 0 -2.686492 0.084016 -2.517640 40 1 0 -5.988660 -1.270876 0.918081 41 1 0 -5.088725 -0.202185 -3.152026 42 1 0 -3.687629 2.036473 2.224030 43 1 0 3.095380 -1.208529 3.239859 44 1 0 -2.900488 4.328367 -1.165797 45 1 0 5.137463 -1.018108 2.240823 46 1 0 3.057727 -0.055178 -1.396219 47 1 0 7.264446 -0.320580 1.221956 48 1 0 5.204410 0.638300 -2.437731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454923 0.000000 3 F 8.771349 4.686025 0.000000 4 O 4.545427 4.266725 6.301780 0.000000 5 N 4.998304 3.468926 6.048670 2.944586 0.000000 6 N 2.562186 5.332804 8.687359 3.058295 4.821400 7 N 5.869506 4.597243 6.344703 2.787102 1.350833 8 N 7.094601 4.645933 5.846309 4.734590 2.188129 9 N 9.345153 12.817698 15.677525 9.422313 11.093313 10 C 3.815688 2.887979 5.669563 1.409187 2.451656 11 C 2.840238 3.105053 6.373514 2.395768 3.814278 12 C 3.593675 2.916639 6.358401 2.409083 1.444807 13 C 4.998431 2.372087 4.137933 2.423560 2.826787 14 C 3.952779 4.109415 6.390946 2.829868 4.997054 15 C 1.749180 4.155604 7.834952 2.982946 4.293918 16 C 5.235100 1.353522 3.594964 3.737818 3.331070 17 C 6.233350 3.618370 3.615862 2.751122 3.588922 18 C 2.536713 6.255372 9.944745 4.298690 5.639049 19 C 6.554890 2.338531 2.347894 4.869188 4.354665 20 C 7.394535 4.115326 2.358435 4.140091 4.557344 21 C 5.884117 3.517501 5.730531 4.167433 1.340739 22 C 1.712493 6.013948 10.144148 5.040095 5.810674 23 C 7.506116 3.595282 1.342757 4.996773 4.854444 24 C 3.975686 7.624055 11.079012 5.079956 6.604425 25 C 7.016397 5.126707 6.191345 3.986337 2.087568 26 C 4.702667 8.726634 12.394493 6.454036 7.753900 27 C 4.966849 8.027849 10.984943 4.783087 6.665326 28 C 6.077047 9.995192 13.481997 7.370312 8.775201 29 C 6.285546 9.388834 12.192218 5.954489 7.826037 30 C 6.759440 10.295293 13.392663 7.158337 8.809675 31 C 8.183974 11.681681 14.639253 8.382604 10.049799 32 H 2.797368 2.360433 6.093209 3.311213 4.052537 33 H 3.241152 3.883457 7.410341 2.566158 2.075246 34 H 3.293699 2.292846 6.379453 3.357329 2.058598 35 H 4.400887 4.957965 6.931382 2.533725 5.181248 36 H 4.822390 3.916851 5.456203 3.126031 5.120286 37 H 3.893524 4.630838 7.088284 3.855182 5.911130 38 H 5.144929 4.566590 6.340560 0.976650 2.465423 39 H 6.427113 4.495237 4.501494 2.331836 3.832375 40 H 6.973058 2.577300 2.611622 5.841839 5.044685 41 H 8.347244 5.199714 2.601030 4.762124 5.368703 42 H 5.781094 3.094752 5.749626 4.833024 2.128602 43 H 2.449354 6.825110 11.106813 6.073374 6.613584 44 H 7.957992 6.127398 6.628223 4.578478 3.128757 45 H 4.435199 8.713925 12.651447 6.959468 8.010011 46 H 4.893447 7.393583 10.047791 3.846865 5.987042 47 H 6.780625 10.862556 14.484563 8.413659 9.693514 48 H 7.109455 9.856776 12.293005 6.111369 8.124069 6 7 8 9 10 6 N 0.000000 7 N 5.117152 0.000000 8 N 6.985515 2.255300 0.000000 9 N 7.603030 10.709722 12.825647 0.000000 10 C 3.191381 2.945058 4.383375 10.308538 0.000000 11 C 2.483735 4.438934 5.826137 10.025511 1.556566 12 C 3.572418 2.419637 3.596820 10.386131 1.549784 13 C 4.631539 3.311472 4.126438 11.733819 1.531774 14 C 3.005339 5.364990 6.865568 10.069684 2.546794 15 C 1.297590 4.891274 6.464413 8.861677 2.529217 16 C 5.501195 4.152643 4.299004 12.859297 2.570139 17 C 5.440911 3.591862 4.418395 12.085355 2.544947 18 C 1.375847 5.982661 7.793926 6.859184 4.382548 19 C 6.832312 5.042476 4.746035 14.146991 3.860726 20 C 6.783247 4.579194 4.853805 13.434614 3.840045 21 C 6.065889 2.199270 1.324154 12.361598 3.507516 22 C 2.314981 6.420846 7.943209 7.767935 4.753113 23 C 7.360893 5.196130 4.987629 14.384556 4.326825 24 C 2.449020 6.709595 8.678671 5.391733 5.485046 25 C 6.431056 1.323525 1.353628 11.833507 4.039519 26 C 3.734758 7.910365 9.799794 4.832230 6.782008 27 C 2.828147 6.495934 8.632109 4.832449 5.530802 28 C 4.870207 8.772465 10.743668 3.509818 7.877073 29 C 4.212240 7.516215 9.686025 3.509847 6.824440 30 C 5.063543 8.598796 10.694194 2.592088 7.898114 31 C 6.457929 9.733522 11.846257 1.163544 9.214373 32 H 3.327955 4.925372 5.933984 10.930072 2.141528 33 H 2.999952 2.717594 4.208880 9.419620 2.165630 34 H 4.023547 3.298850 3.917542 11.049533 2.202771 35 H 2.764543 5.292340 7.051712 9.269131 2.819153 36 H 4.039581 5.460240 6.747954 11.021880 2.763185 37 H 3.252085 6.374492 7.830506 10.137785 3.497070 38 H 3.752512 1.944988 4.033582 9.615917 1.929762 39 H 5.199244 3.495487 4.751519 11.358226 2.709281 40 H 7.576702 5.867688 5.275729 15.005654 4.724228 41 H 7.518908 5.168373 5.456936 13.820967 4.711596 42 H 6.403644 3.227051 2.154231 12.974034 3.908515 43 H 3.358868 7.255686 8.682601 7.738039 5.766188 44 H 7.142374 2.102573 2.149695 12.020455 4.873533 45 H 4.093813 8.331363 10.072449 5.636188 7.082314 46 H 2.452549 5.728010 7.917273 5.653365 4.738854 47 H 5.836946 9.733881 11.646738 3.491104 8.862442 48 H 4.846053 7.644800 9.863876 3.491084 7.149127 11 12 13 14 15 11 C 0.000000 12 C 2.547098 0.000000 13 C 2.520788 2.520251 0.000000 14 C 1.529707 3.905693 3.060746 0.000000 15 C 1.502811 2.892235 3.854930 2.489411 0.000000 16 C 3.162871 3.070274 1.395391 3.827279 4.486823 17 C 3.561093 3.635166 1.395893 3.611496 4.890678 18 C 3.665209 4.404535 5.861322 4.277734 2.217235 19 C 4.445632 4.370760 2.449866 4.851176 5.829233 20 C 4.740897 4.791921 2.440274 4.675067 6.152040 21 C 4.804058 2.523879 3.402499 5.991823 5.401326 22 C 3.912900 4.504028 6.154542 4.781141 2.437228 23 C 5.074368 5.062516 2.795188 5.183215 6.522146 24 C 4.924609 5.528322 6.982780 5.318126 3.578048 25 C 5.570379 3.465748 4.006862 6.469909 6.135893 26 C 6.153958 6.681011 8.288490 6.582993 4.722080 27 C 5.200891 5.763745 6.971537 5.366154 4.115896 28 C 7.344269 7.807888 9.382900 7.655717 5.970260 29 C 6.562505 7.035994 8.237020 6.632838 5.501407 30 C 7.522460 7.965333 9.363145 7.680028 6.298545 31 C 8.895628 9.288095 10.656940 8.983109 7.708736 32 H 1.094771 2.806402 2.638808 2.154708 2.114100 33 H 2.845065 1.092472 3.455591 4.188156 2.618089 34 H 2.745535 1.088791 2.860854 4.219365 3.077429 35 H 2.164018 4.187889 3.522059 1.090998 2.739963 36 H 2.169373 4.235382 2.686559 1.093195 3.442223 37 H 2.165081 4.704696 4.007831 1.093089 2.733410 38 H 3.225371 2.418271 2.703061 3.786255 3.728829 39 H 3.746319 3.881222 2.131207 3.615222 4.907575 40 H 5.161624 5.049955 3.426962 5.635831 6.479519 41 H 5.624128 5.704388 3.426536 5.380027 7.007138 42 H 4.969805 2.862389 3.711977 6.238703 5.568714 43 H 4.949635 5.364329 7.153349 5.830723 3.498200 44 H 6.419601 4.448497 4.798934 7.183389 6.978290 45 H 6.339551 6.867870 8.570194 6.883140 4.849067 46 H 4.547334 5.148871 6.111645 4.616609 3.709234 47 H 8.285536 8.719823 10.375014 8.627579 6.868200 48 H 7.027856 7.463561 8.476696 6.968380 6.135535 16 17 18 19 20 16 C 0.000000 17 C 2.374535 0.000000 18 C 6.620602 6.751786 0.000000 19 C 1.385838 2.786141 7.983710 0.000000 20 C 2.762033 1.392007 8.096792 2.428523 0.000000 21 C 3.440740 4.090491 6.840754 4.148142 4.710053 22 C 6.648665 7.243250 1.373372 8.011540 8.523966 23 C 2.370376 2.387629 8.613957 1.388688 1.387846 24 C 7.881097 7.709873 1.467725 9.232557 9.085686 25 C 4.603704 4.080686 7.279612 5.199039 4.728831 26 C 9.106861 9.076727 2.508177 10.473615 10.449569 27 C 8.053708 7.461008 2.478580 9.350776 8.835701 28 C 10.293266 10.057346 3.777460 11.649770 11.440222 29 C 9.370044 8.619744 3.758563 10.646840 9.980093 30 C 10.414457 9.856430 4.267136 11.731813 11.231012 31 C 11.754068 11.065296 5.695654 13.054487 12.426944 32 H 2.755062 3.857354 4.315327 3.989234 4.830656 33 H 4.123326 4.468662 3.613324 5.446768 5.718558 34 H 2.908996 4.160943 4.714511 4.188873 5.155681 35 H 4.550422 3.809540 4.075405 5.572088 4.968383 36 H 3.361513 2.986889 5.339893 4.148375 3.837418 37 H 4.552338 4.617124 4.323492 5.521483 5.573029 38 H 3.982441 2.866010 4.858544 5.029647 4.178496 39 H 3.355171 1.084344 6.524495 3.870434 2.149144 40 H 2.154283 3.869950 8.651688 1.083857 3.414820 41 H 3.846548 2.167039 8.857454 3.404507 1.084607 42 H 3.348967 4.591196 7.110468 3.981558 5.090149 43 H 7.567485 8.279083 2.219695 8.922126 9.548550 44 H 5.484490 4.605702 7.994847 5.959320 5.140243 45 H 9.246002 9.484367 2.740906 10.618228 10.833856 46 H 7.274880 6.488246 2.666105 8.525751 7.851080 47 H 11.234613 11.094507 4.655257 12.600945 12.476758 48 H 9.697341 8.689179 4.628200 10.915561 10.012044 21 22 23 24 25 21 C 0.000000 22 C 6.854288 0.000000 23 C 4.712337 8.835232 0.000000 24 C 7.860747 2.536305 9.745512 0.000000 25 C 2.089870 7.649689 5.230258 8.000471 0.000000 26 C 8.957163 3.029876 11.059282 1.403624 9.170047 27 C 7.983587 3.768158 9.670104 1.403624 7.768604 28 C 10.004259 4.411496 12.148464 2.425152 10.005337 29 C 9.139546 4.951241 10.892665 2.426029 8.733201 30 C 10.089306 5.212470 12.076098 2.799646 9.809315 31 C 11.324697 6.617310 13.335461 4.228190 10.895242 32 H 4.798199 4.233700 4.857369 5.688931 5.924837 33 H 3.247092 3.775397 6.101287 4.632094 3.889894 34 H 2.645757 4.498261 5.139412 5.982697 4.132632 35 H 6.305086 4.871724 5.718990 4.864399 6.452273 36 H 5.962091 5.803188 4.322693 6.375415 6.415786 37 H 6.876460 4.697732 5.948802 5.370354 7.497045 38 H 3.671007 5.579644 5.075911 5.536839 3.129020 39 H 4.554192 7.206657 3.374998 7.310186 4.102916 40 H 4.638703 8.530928 2.164101 9.965624 5.933822 41 H 5.519876 9.390170 2.146748 9.746216 5.203972 42 H 1.080769 6.923000 4.803860 8.248440 3.149771 43 H 7.584635 1.081203 9.808132 2.945804 8.443293 44 H 3.135219 8.478443 5.778953 8.578895 1.081218 45 H 9.136251 2.738614 11.322748 2.164569 9.573630 46 H 7.325339 4.029022 8.748878 2.148172 7.001086 47 H 10.887223 5.076545 13.148715 3.409847 10.947790 48 H 9.441742 5.892793 11.027621 3.411086 8.806546 26 27 28 29 30 26 C 0.000000 27 C 2.417990 0.000000 28 C 1.385731 2.792198 0.000000 29 C 2.793138 1.386305 2.430924 0.000000 30 C 2.411901 2.411145 1.403372 1.402439 0.000000 31 C 3.717241 3.717191 2.451722 2.451527 1.428544 32 H 6.810224 6.134582 8.076397 7.512942 8.386344 33 H 5.732760 4.911982 6.826788 6.151355 7.009306 34 H 7.025882 6.429001 8.245756 7.741947 8.564245 35 H 6.187906 4.661373 7.125849 5.841988 6.980120 36 H 7.661095 6.340804 8.715559 7.574847 8.680611 37 H 6.510085 5.574094 7.606672 6.818314 7.743765 38 H 6.875300 5.164201 7.722555 6.240343 7.449033 39 H 8.704303 6.881852 9.575722 7.946638 9.241806 40 H 11.150184 10.190875 12.375737 11.514985 12.545920 41 H 11.133190 9.364093 12.048063 10.426571 11.729505 42 H 9.280187 8.531658 10.409198 9.745546 10.623310 43 H 2.927540 4.311059 4.259379 5.312147 5.292512 44 H 9.751156 8.196651 10.478157 9.042755 10.156156 45 H 1.085279 3.406930 2.133547 3.878287 3.390357 46 H 3.396500 1.084716 3.876818 2.149129 3.398941 47 H 2.149307 3.877396 1.085226 3.413107 2.159980 48 H 3.878453 2.150582 3.413189 1.085335 2.158949 31 32 33 34 35 31 C 0.000000 32 H 9.785094 0.000000 33 H 8.324225 3.300717 0.000000 34 H 9.927218 2.577945 1.778452 0.000000 35 H 8.219376 3.061662 4.290000 4.727919 0.000000 36 H 9.955541 2.501120 4.743217 4.519860 1.775650 37 H 9.049620 2.483817 4.906082 4.855806 1.774293 38 H 8.614280 4.033256 2.566958 3.473960 3.487208 39 H 10.381572 4.310821 4.507724 4.621088 3.491366 40 H 13.895589 4.521020 6.125938 4.662294 6.452035 41 H 12.859631 5.808970 6.569872 6.159098 5.525932 42 H 11.906512 4.727351 3.640790 2.544191 6.712271 43 H 6.626521 5.172242 4.590778 5.263714 5.934457 44 H 11.147763 6.857927 4.779877 5.184250 7.047562 45 H 4.583072 6.842447 5.944375 7.048827 6.647592 46 H 4.597583 5.563380 4.413662 5.916607 3.818320 47 H 2.673744 8.957102 7.721713 9.091731 8.141870 48 H 2.673391 8.041840 6.637967 8.268016 6.067060 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983717 4.822050 0.000000 39 H 3.134744 4.672901 2.394380 0.000000 40 H 4.960319 6.180139 6.006880 4.954213 0.000000 41 H 4.505639 6.274782 4.731371 2.501017 4.303226 42 H 6.196045 7.016440 4.496639 5.224729 4.235422 43 H 6.849194 5.674890 6.556583 8.261326 9.376264 44 H 7.092020 8.242798 3.647758 4.459573 6.725390 45 H 7.969917 6.711840 7.409985 9.223443 11.207326 46 H 5.514405 4.975057 4.243127 5.854316 9.416530 47 H 9.700346 8.515146 8.758123 10.638112 13.290607 48 H 7.822509 7.238057 6.325249 7.910748 11.840238 41 42 43 44 45 41 H 0.000000 42 H 5.989711 0.000000 43 H 10.433048 7.587566 0.000000 44 H 5.409195 4.166929 9.274559 0.000000 45 H 11.589800 9.338790 2.281322 10.237114 0.000000 46 H 8.334816 7.936059 4.777536 7.400601 4.298908 47 H 13.105212 11.247568 4.716089 11.429783 2.459409 48 H 10.352066 10.136827 6.331967 8.995765 4.963571 46 47 48 46 H 0.000000 47 H 4.962031 0.000000 48 H 2.484734 4.307726 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0628000 0.0601847 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1272547387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0729992275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000007 -0.000010 0.000010 Rot= 1.000000 -0.000018 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001576 -0.000004653 -0.000011386 2 9 -0.000001694 -0.000001244 -0.000001514 3 9 -0.000001581 0.000000613 0.000003654 4 8 0.000008576 -0.000000987 -0.000002390 5 7 0.000010695 0.000004014 0.000011238 6 7 0.000007266 0.000002481 -0.000001406 7 7 -0.000000585 0.000001821 -0.000004064 8 7 0.000002216 -0.000005890 -0.000000438 9 7 -0.000001495 0.000000447 -0.000004646 10 6 -0.000002082 -0.000008541 0.000006982 11 6 -0.000002694 0.000008924 -0.000007724 12 6 0.000001532 0.000000806 0.000001792 13 6 -0.000000662 0.000002039 -0.000010761 14 6 -0.000000115 -0.000004720 -0.000003817 15 6 -0.000002386 -0.000002344 0.000016865 16 6 -0.000007109 -0.000004612 0.000010415 17 6 0.000000118 0.000001631 0.000002828 18 6 -0.000009532 -0.000005335 -0.000007509 19 6 0.000005847 0.000000185 0.000006991 20 6 -0.000006694 -0.000000340 0.000004832 21 6 -0.000004834 -0.000005790 0.000001667 22 6 0.000005586 0.000002059 0.000002472 23 6 0.000003169 0.000003124 -0.000005937 24 6 0.000004302 -0.000000899 -0.000001065 25 6 -0.000004575 0.000006191 0.000009761 26 6 0.000004873 0.000000840 -0.000001988 27 6 -0.000001847 0.000002569 -0.000010395 28 6 -0.000003122 -0.000003214 0.000002317 29 6 -0.000000952 -0.000000447 0.000001608 30 6 0.000001490 0.000001860 -0.000008978 31 6 -0.000002099 0.000001791 0.000000364 32 1 0.000001891 -0.000001370 -0.000000273 33 1 -0.000000165 -0.000001356 0.000000268 34 1 0.000000192 -0.000001722 -0.000000220 35 1 -0.000000130 0.000001974 -0.000001106 36 1 0.000000296 0.000001331 0.000000386 37 1 -0.000000725 0.000001740 -0.000001891 38 1 -0.000003472 0.000002384 0.000001269 39 1 -0.000000343 0.000001018 0.000002824 40 1 -0.000000505 -0.000000954 0.000001969 41 1 -0.000001855 0.000002126 0.000001780 42 1 0.000001345 0.000002809 0.000004848 43 1 0.000002209 -0.000001720 -0.000002502 44 1 0.000000335 0.000000287 0.000003531 45 1 0.000000812 -0.000001002 -0.000003417 46 1 0.000000606 0.000000752 -0.000000458 47 1 0.000001454 -0.000000737 -0.000003198 48 1 -0.000001978 0.000002059 -0.000003575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016865 RMS 0.000004320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009780 RMS 0.000002031 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= -7.47D-09 DEPred=-6.42D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.44D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00283 0.00371 0.00624 0.00676 Eigenvalues --- 0.01014 0.01021 0.01334 0.01517 0.01591 Eigenvalues --- 0.01808 0.01813 0.01867 0.02048 0.02059 Eigenvalues --- 0.02091 0.02122 0.02129 0.02165 0.02167 Eigenvalues --- 0.02173 0.02183 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02229 0.02244 0.02251 0.02262 Eigenvalues --- 0.02424 0.02499 0.02532 0.02732 0.02882 Eigenvalues --- 0.04000 0.04627 0.04932 0.05164 0.05585 Eigenvalues --- 0.05649 0.05683 0.05906 0.06612 0.06629 Eigenvalues --- 0.07221 0.07849 0.08623 0.09206 0.12729 Eigenvalues --- 0.14776 0.15742 0.15945 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16025 0.16097 0.16186 0.16427 0.16926 Eigenvalues --- 0.17502 0.19112 0.20388 0.22020 0.22330 Eigenvalues --- 0.22729 0.22985 0.23534 0.23902 0.24176 Eigenvalues --- 0.24518 0.24772 0.24817 0.25000 0.25033 Eigenvalues --- 0.25145 0.25214 0.25771 0.25975 0.27201 Eigenvalues --- 0.27516 0.28698 0.29418 0.30200 0.31773 Eigenvalues --- 0.32692 0.33046 0.34221 0.34304 0.34452 Eigenvalues --- 0.34498 0.34570 0.34685 0.34863 0.35333 Eigenvalues --- 0.35343 0.35365 0.35418 0.35469 0.35526 Eigenvalues --- 0.35609 0.35887 0.35907 0.36140 0.36233 Eigenvalues --- 0.37350 0.41281 0.41573 0.41650 0.42345 Eigenvalues --- 0.42830 0.43014 0.44842 0.45341 0.46209 Eigenvalues --- 0.46514 0.46899 0.47379 0.47537 0.47896 Eigenvalues --- 0.48356 0.49112 0.49246 0.52010 0.52596 Eigenvalues --- 0.53295 0.54375 0.56156 0.57809 0.61451 Eigenvalues --- 0.63629 0.66719 1.26310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.30380010D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70431 -0.70431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024887 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 3.30547 -0.00001 -0.00002 -0.00002 -0.00003 3.30544 R2 3.23614 0.00000 -0.00000 0.00001 0.00000 3.23615 R3 2.55779 -0.00000 -0.00001 -0.00000 -0.00001 2.55777 R4 2.53744 0.00000 0.00002 -0.00000 0.00002 2.53746 R5 2.66298 0.00001 0.00002 0.00001 0.00003 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55270 0.00001 0.00001 0.00001 0.00002 2.55272 R8 2.73029 0.00000 0.00000 0.00001 0.00001 2.73030 R9 2.53363 0.00000 -0.00001 0.00000 -0.00001 2.53362 R10 2.45209 0.00000 -0.00000 0.00001 0.00000 2.45209 R11 2.59997 -0.00001 -0.00001 -0.00001 -0.00001 2.59996 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50110 R13 2.50229 -0.00000 0.00001 -0.00000 0.00001 2.50229 R14 2.55799 -0.00000 -0.00001 -0.00001 -0.00001 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94148 -0.00000 -0.00001 -0.00001 -0.00003 2.94146 R17 2.92867 0.00001 -0.00001 0.00002 0.00001 2.92867 R18 2.89463 0.00001 -0.00002 0.00002 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83990 0.00000 0.00001 0.00000 0.00001 2.83991 R21 2.06882 -0.00000 0.00001 -0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63691 0.00001 0.00000 0.00001 0.00002 2.63692 R25 2.63786 -0.00000 -0.00001 -0.00000 -0.00001 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61885 -0.00000 0.00001 -0.00001 0.00000 2.61885 R30 2.63051 0.00000 0.00000 0.00000 0.00001 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00001 2.59530 R33 2.77360 0.00000 -0.00000 0.00001 0.00001 2.77360 R34 2.62424 0.00000 -0.00001 0.00001 -0.00000 2.62424 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00001 -0.00001 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65247 0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61865 -0.00000 -0.00001 -0.00000 -0.00001 2.61865 R44 2.05088 -0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 0.00000 -0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 -0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69956 -0.00000 0.00001 -0.00001 0.00000 2.69956 A1 1.56209 0.00000 0.00000 0.00000 0.00001 1.56209 A2 1.85974 -0.00000 -0.00000 -0.00002 -0.00002 1.85973 A3 2.09166 0.00001 -0.00001 0.00001 0.00000 2.09166 A4 1.91270 -0.00000 -0.00000 -0.00001 -0.00001 1.91269 A5 2.26712 -0.00000 0.00000 -0.00002 -0.00002 2.26710 A6 1.95533 0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00001 0.00001 1.79113 A8 1.79067 0.00000 0.00000 0.00001 0.00001 1.79068 A9 1.87905 -0.00000 0.00002 -0.00002 -0.00001 1.87904 A10 1.90096 -0.00000 0.00001 -0.00001 -0.00000 1.90095 A11 1.93592 0.00000 -0.00003 0.00002 -0.00001 1.93591 A12 1.92270 -0.00000 -0.00001 -0.00000 -0.00001 1.92268 A13 1.90966 0.00000 0.00001 0.00000 0.00002 1.90967 A14 1.91530 0.00000 0.00000 0.00001 0.00002 1.91532 A15 1.94106 0.00000 0.00000 0.00001 0.00001 1.94107 A16 1.94626 0.00000 0.00002 -0.00000 0.00002 1.94628 A17 1.85778 -0.00000 -0.00001 0.00001 0.00000 1.85778 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-3.13839 D115 3.13885 -0.00000 -0.00000 0.00000 -0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13991 -0.00000 -0.00000 -0.00001 -0.00001 -3.13992 D119 3.13429 0.00000 0.00002 0.00000 0.00002 3.13431 D120 -0.00454 -0.00000 0.00001 -0.00000 0.00001 -0.00453 D121 0.00273 0.00000 -0.00001 -0.00000 -0.00001 0.00273 D122 3.14156 0.00000 -0.00000 0.00001 0.00000 3.14157 D123 -3.14111 -0.00000 -0.00000 -0.00000 -0.00001 -3.14112 D124 -0.00228 0.00000 -0.00000 0.00001 0.00001 -0.00228 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001644 0.000006 NO RMS Displacement 0.000249 0.000004 NO Predicted change in Energy=-3.815936D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762058 -1.632683 2.627211 2 9 0 -3.562712 -1.019401 1.751065 3 9 0 -6.953575 -0.906490 -1.481285 4 8 0 -0.769952 0.275870 -1.203232 5 7 0 -2.139282 1.986212 0.764095 6 7 0 1.556430 -1.068240 0.257589 7 7 0 -1.855430 2.696703 -0.349190 8 7 0 -3.726446 3.486618 0.631456 9 7 0 8.613930 0.927366 -1.746185 10 6 0 -1.497977 -0.216102 -0.101511 11 6 0 -0.873033 -1.582389 0.305380 12 6 0 -1.382430 0.793719 1.068426 13 6 0 -2.971801 -0.418771 -0.466345 14 6 0 -0.802377 -2.536239 -0.888430 15 6 0 0.489437 -1.405682 0.914402 16 6 0 -3.934378 -0.804150 0.467501 17 6 0 -3.417803 -0.207768 -1.772126 18 6 0 2.656076 -0.964011 1.077864 19 6 0 -5.274500 -0.974729 0.158429 20 6 0 -4.752321 -0.367727 -2.134300 21 6 0 -3.261274 2.459214 1.325321 22 6 0 2.412088 -1.233376 2.402278 23 6 0 -5.660300 -0.748821 -1.156324 24 6 0 3.943216 -0.572052 0.491463 25 6 0 -2.836049 3.584929 -0.383345 26 6 0 5.139736 -0.645023 1.221655 27 6 0 3.983144 -0.109272 -0.833075 28 6 0 6.342680 -0.258915 0.652369 29 6 0 5.180691 0.277996 -1.414236 30 6 0 6.368109 0.206120 -0.671471 31 6 0 7.605854 0.603466 -1.263792 32 1 0 -1.530868 -2.008741 1.069583 33 1 0 -0.331998 1.063772 1.199401 34 1 0 -1.766398 0.383461 2.001016 35 1 0 -0.134107 -2.135338 -1.651956 36 1 0 -1.794197 -2.675030 -1.326727 37 1 0 -0.424426 -3.511187 -0.569886 38 1 0 -0.985681 1.225485 -1.277678 39 1 0 -2.686457 0.084072 -2.517622 40 1 0 -5.988689 -1.270745 0.918069 41 1 0 -5.088717 -0.201975 -3.152011 42 1 0 -3.687541 2.036473 2.224014 43 1 0 3.095411 -1.208986 3.239820 44 1 0 -2.900261 4.328374 -1.165778 45 1 0 5.137360 -1.017359 2.241063 46 1 0 3.057729 -0.055872 -1.396425 47 1 0 7.264277 -0.319710 1.222178 48 1 0 5.204349 0.637751 -2.437941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455040 0.000000 3 F 8.771436 4.686020 0.000000 4 O 4.545539 4.266744 6.301784 0.000000 5 N 4.998537 3.469002 6.048709 2.944607 0.000000 6 N 2.562173 5.332773 8.687350 3.058216 4.821256 7 N 5.869735 4.597315 6.344739 2.787128 1.350841 8 N 7.094853 4.645916 5.846147 4.734537 2.188127 9 N 9.345177 12.817616 15.677386 9.422128 11.092981 10 C 3.815806 2.887985 5.669565 1.409201 2.451679 11 C 2.840237 3.105049 6.373540 2.395760 3.814278 12 C 3.593893 2.916681 6.358411 2.409093 1.444812 13 C 4.998537 2.372096 4.137934 2.423566 2.826838 14 C 3.952670 4.109401 6.390994 2.829860 4.997070 15 C 1.749162 4.155614 7.834982 2.982960 4.293914 16 C 5.235201 1.353516 3.594967 3.737832 3.331135 17 C 6.233441 3.618373 3.615867 2.751119 3.588952 18 C 2.536711 6.255365 9.944745 4.298648 5.638947 19 C 6.554984 2.338526 2.347895 4.869196 4.354721 20 C 7.394625 4.115326 2.358435 4.140093 4.557378 21 C 5.884364 3.517511 5.730453 4.167404 1.340736 22 C 1.712496 6.013992 10.144189 5.040130 5.810711 23 C 7.506199 3.595274 1.342766 4.996769 4.854481 24 C 3.975692 7.624019 11.078973 5.079854 6.604227 25 C 7.016644 5.126753 6.191312 3.986332 2.087582 26 C 4.702672 8.726571 12.394452 6.453878 7.753506 27 C 4.966866 8.027830 10.984879 4.783019 6.665290 28 C 6.077054 9.995112 13.481923 7.370128 8.774780 29 C 6.285564 9.388795 12.192126 5.954384 7.825927 30 C 6.759461 10.295231 13.392572 7.158181 8.809386 31 C 8.183998 11.681606 14.639135 8.382429 10.049477 32 H 2.797344 2.360424 6.093245 3.311213 4.052548 33 H 3.241368 3.883485 7.410351 2.566172 2.075250 34 H 3.293941 2.292868 6.379436 3.357334 2.058598 35 H 4.400801 4.957943 6.931403 2.533689 5.181236 36 H 4.822297 3.916829 5.456263 3.126042 5.120331 37 H 3.893321 4.630837 7.088363 3.855168 5.911145 38 H 5.145082 4.566605 6.340548 0.976652 2.465428 39 H 6.427193 4.495237 4.501501 2.331823 3.832388 40 H 6.973145 2.577290 2.611625 5.841846 5.044741 41 H 8.347329 5.199714 2.601032 4.762122 5.368725 42 H 5.781367 3.094774 5.749544 4.833018 2.128614 43 H 2.449356 6.825169 11.106865 6.073429 6.613661 44 H 7.958237 6.127439 6.628175 4.578472 3.128773 45 H 4.435200 8.713860 12.651438 6.959306 8.009518 46 H 4.893474 7.393600 10.047735 3.846885 5.987226 47 H 6.780625 10.862457 14.484486 8.413451 9.692989 48 H 7.109472 9.856738 12.292885 6.111280 8.124057 6 7 8 9 10 6 N 0.000000 7 N 5.117008 0.000000 8 N 6.985363 2.255290 0.000000 9 N 7.603016 10.709326 12.825281 0.000000 10 C 3.191315 2.945089 4.383315 10.308401 0.000000 11 C 2.483732 4.438941 5.826072 10.025480 1.556552 12 C 3.572289 2.419651 3.596812 10.385909 1.549787 13 C 4.631498 3.311523 4.126344 11.733680 1.531776 14 C 3.005387 5.365014 6.865496 10.069714 2.546789 15 C 1.297592 4.891281 6.464389 8.861672 2.529227 16 C 5.501162 4.152707 4.298930 12.859183 2.570142 17 C 5.440878 3.591894 4.418252 12.085189 2.544947 18 C 1.375840 5.982558 7.793842 6.859197 4.382516 19 C 6.832290 5.042531 4.745929 14.146872 3.860727 20 C 6.783229 4.579227 4.853638 13.434454 3.840049 21 C 6.065745 2.199269 1.324157 12.361277 3.507475 22 C 2.314976 6.420889 7.943284 7.767972 4.753148 23 C 7.360868 5.196165 4.987473 14.384408 4.326818 24 C 2.449009 6.709378 8.678486 5.391743 5.484970 25 C 6.430914 1.323527 1.353622 11.833089 4.039518 26 C 3.734785 7.909933 9.799387 4.832236 6.781885 27 C 2.828092 6.495890 8.632094 4.832450 5.530757 28 C 4.870221 8.771991 10.743219 3.509829 7.876933 29 C 4.212199 7.516081 9.685929 3.509843 6.824367 30 C 5.063536 8.598457 10.693892 2.592088 7.898002 31 C 6.457920 9.733142 11.845909 1.163542 9.214246 32 H 3.327955 4.925390 5.933927 10.930059 2.141517 33 H 2.999774 2.717618 4.208922 9.419379 2.165631 34 H 4.023452 3.298861 3.917533 11.049369 2.202759 35 H 2.764594 5.292332 7.051614 9.269153 2.819129 36 H 4.039621 5.460296 6.747886 11.021902 2.763191 37 H 3.252152 6.374510 7.830443 10.137865 3.497066 38 H 3.752406 1.945003 4.033523 9.615659 1.929764 39 H 5.199203 3.495503 4.751377 11.358037 2.709277 40 H 7.576680 5.867744 5.275641 15.005547 4.724227 41 H 7.518894 5.168392 5.456749 13.820792 4.711599 42 H 6.403538 3.227059 2.154222 12.973773 3.908497 43 H 3.358865 7.255772 8.682741 7.738107 5.766240 44 H 7.142235 2.102579 2.149694 12.019997 4.873534 45 H 4.093875 8.330833 10.071926 5.636190 7.082185 46 H 2.452458 5.728220 7.917485 5.653358 4.738875 47 H 5.836972 9.733294 11.646161 3.491123 8.862278 48 H 4.845989 7.644779 9.863891 3.491081 7.149066 11 12 13 14 15 11 C 0.000000 12 C 2.547079 0.000000 13 C 2.520793 2.520268 0.000000 14 C 1.529707 3.905683 3.060756 0.000000 15 C 1.502816 2.892226 3.854948 2.489406 0.000000 16 C 3.162875 3.070299 1.395399 3.827285 4.486837 17 C 3.561105 3.635168 1.395888 3.611530 4.890700 18 C 3.665206 4.404456 5.861303 4.277746 2.217233 19 C 4.445644 4.370779 2.449867 4.851196 5.829252 20 C 4.740920 4.791928 2.440273 4.675114 6.152069 21 C 4.804012 2.523871 3.402449 5.991779 5.401306 22 C 3.912903 4.504070 6.154580 4.781109 2.437223 23 C 5.074381 5.062520 2.795180 5.183247 6.522165 24 C 4.924598 5.528175 6.982718 5.318156 3.578046 25 C 5.570363 3.465761 4.006860 6.469902 6.135895 26 C 6.153991 6.680727 8.288400 6.583150 4.722107 27 C 5.200827 5.763721 6.971481 5.366045 4.115865 28 C 7.344284 7.807591 9.382785 7.655854 5.970276 29 C 6.562445 7.035918 8.236936 6.632759 5.501381 30 C 7.522442 7.965135 9.363039 7.680070 6.298546 31 C 8.895605 9.287879 10.656814 8.983151 7.708736 32 H 1.094773 2.806388 2.638820 2.154708 2.114094 33 H 2.845023 1.092470 3.455605 4.188123 2.618050 34 H 2.745514 1.088791 2.860847 4.219346 3.077427 35 H 2.164008 4.187859 3.522043 1.090999 2.739963 36 H 2.169373 4.235389 2.686580 1.093195 3.442221 37 H 2.165087 4.704684 4.007853 1.093088 2.733387 38 H 3.225355 2.418271 2.703056 3.786249 3.728837 39 H 3.746324 3.881214 2.131199 3.615253 4.907592 40 H 5.161633 5.049974 3.426963 5.635845 6.479532 41 H 5.624152 5.704389 3.426534 5.380083 7.007169 42 H 4.969786 2.862404 3.711945 6.238683 5.568721 43 H 4.949638 5.364405 7.153402 5.830677 3.498194 44 H 6.419586 4.448513 4.798928 7.183380 6.978295 45 H 6.339633 6.867513 8.570114 6.883400 4.849125 46 H 4.547229 5.149011 6.111627 4.616351 3.709183 47 H 8.285571 8.719456 10.374884 8.627779 6.868225 48 H 7.027760 7.463551 8.476607 6.968211 6.135489 16 17 18 19 20 16 C 0.000000 17 C 2.374542 0.000000 18 C 6.620589 6.751767 0.000000 19 C 1.385838 2.786143 7.983703 0.000000 20 C 2.762040 1.392012 8.096784 2.428524 0.000000 21 C 3.440708 4.090412 6.840668 4.148094 4.709968 22 C 6.648702 7.243283 1.373376 8.011579 8.524005 23 C 2.370374 2.387624 8.613943 1.388686 1.387839 24 C 7.881049 7.709808 1.467728 9.232516 9.085634 25 C 4.603725 4.080649 7.279521 5.199043 4.728788 26 C 9.106790 9.076640 2.508186 10.473560 10.449503 27 C 8.053664 7.460933 2.478583 9.350725 8.835628 28 C 10.293172 10.057227 3.777467 11.649688 11.440123 29 C 9.369977 8.619637 3.758567 10.646765 9.979989 30 C 10.414372 9.856308 4.267149 11.731729 11.230901 31 C 11.753966 11.065149 5.695668 13.054383 12.426805 32 H 2.755069 3.857375 4.315325 3.989256 4.830689 33 H 4.123343 4.468666 3.613206 5.446782 5.718567 34 H 2.908991 4.160924 4.714464 4.188865 5.155663 35 H 4.550409 3.809544 4.075420 5.572086 4.968401 36 H 3.361520 2.986948 5.339904 4.148399 3.837488 37 H 4.552361 4.617171 4.323503 5.521528 5.573097 38 H 3.982447 2.865992 4.858483 5.029643 4.178481 39 H 3.355175 1.084343 6.524466 3.870435 2.149151 40 H 2.154279 3.869952 8.651682 1.083857 3.414822 41 H 3.846554 2.167042 8.857447 3.404508 1.084606 42 H 3.348941 4.591134 7.110418 3.981510 5.090072 43 H 7.567535 8.279130 2.219703 8.922178 9.548601 44 H 5.484505 4.605658 7.994758 5.959315 5.140188 45 H 9.245940 9.484299 2.740920 10.618192 10.833818 46 H 7.274868 6.488200 2.666111 8.525721 7.851025 47 H 11.234505 11.094377 4.655262 12.600854 12.476653 48 H 9.697269 8.689057 4.628199 10.915471 10.011916 21 22 23 24 25 21 C 0.000000 22 C 6.854349 0.000000 23 C 4.712258 8.835264 0.000000 24 C 7.860570 2.536320 9.745459 0.000000 25 C 2.089878 7.649752 5.230228 8.000263 0.000000 26 C 8.956785 3.029867 11.059220 1.403626 9.169605 27 C 7.983569 3.768201 9.670032 1.403624 7.768575 28 C 10.003851 4.411497 12.148371 2.425154 10.004844 29 C 9.139456 4.951282 10.892565 2.426029 8.733079 30 C 10.089035 5.212502 12.075993 2.799656 9.808970 31 C 11.324389 6.617346 13.335332 4.228200 10.894845 32 H 4.798159 4.233695 4.857393 5.688927 5.924833 33 H 3.247118 3.775422 6.101290 4.631905 3.889934 34 H 2.645745 4.498324 5.139390 5.982595 4.132642 35 H 6.305019 4.871701 5.718994 4.864429 6.452234 36 H 5.962057 5.803162 4.322738 6.375441 6.415801 37 H 6.876424 4.697659 5.948861 5.370407 7.497039 38 H 3.670969 5.579687 5.075892 5.536697 3.129005 39 H 4.554110 7.206681 3.374994 7.310106 4.102867 40 H 4.638669 8.530964 2.164105 9.965586 5.933835 41 H 5.519780 9.390207 2.146746 9.746162 5.203909 42 H 1.080769 6.923089 4.803782 8.248308 3.149774 43 H 7.584751 1.081203 9.808175 2.945832 8.443409 44 H 3.135229 8.478511 5.778912 8.578683 1.081219 45 H 9.135764 2.738569 11.322712 2.164573 9.573077 46 H 7.325528 4.029084 8.748821 2.148173 7.001313 47 H 10.886702 5.076530 13.148616 3.409848 10.947168 48 H 9.441750 5.892840 11.027499 3.411083 8.806544 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792195 0.000000 29 C 2.793128 1.386306 2.430916 0.000000 30 C 2.411902 2.411151 1.403374 1.402436 0.000000 31 C 3.717245 3.717196 2.451731 2.451526 1.428545 32 H 6.810272 6.134526 8.076430 7.512892 8.386341 33 H 5.732394 4.911968 6.826425 6.151283 7.009077 34 H 7.025658 6.429003 8.245523 7.741907 8.564102 35 H 6.188061 4.661252 7.125984 5.841898 6.980157 36 H 7.661241 6.340700 8.715688 7.574767 8.680647 37 H 6.510331 5.573954 7.606899 6.818224 7.743850 38 H 6.875041 5.164151 7.722266 6.240235 7.448813 39 H 8.704199 6.881762 9.575584 7.946514 9.241663 40 H 11.150137 10.190828 12.375665 11.514917 12.545845 41 H 11.133126 9.364011 12.047962 10.426455 11.729385 42 H 9.279868 8.531671 10.408852 9.745494 10.623093 43 H 2.927509 4.311138 4.259377 5.312227 5.292568 44 H 9.750696 8.196624 10.477636 9.042626 10.155787 45 H 1.085280 3.406928 2.133537 3.878277 3.390353 46 H 3.396497 1.084715 3.876814 2.149128 3.398942 47 H 2.149303 3.877394 1.085227 3.413101 2.159981 48 H 3.878444 2.150577 3.413184 1.085337 2.158949 31 32 33 34 35 31 C 0.000000 32 H 9.785088 0.000000 33 H 8.323983 3.300679 0.000000 34 H 9.927058 2.577921 1.778458 0.000000 35 H 8.219411 3.061657 4.289954 4.727889 0.000000 36 H 9.955575 2.501116 4.743204 4.519846 1.775652 37 H 9.049711 2.483831 4.906034 4.855792 1.774294 38 H 8.614033 4.033247 2.566977 3.473954 3.487176 39 H 10.381403 4.310834 4.507721 4.621064 3.491368 40 H 13.895496 4.521036 6.125951 4.662287 6.452030 41 H 12.859481 5.809006 6.569876 6.159077 5.525959 42 H 11.906262 4.727336 3.640831 2.544202 6.712231 43 H 6.626583 5.172233 4.590846 5.263811 5.934424 44 H 11.147332 6.857923 4.779924 5.184261 7.047521 45 H 4.583071 6.842548 5.943907 7.048531 6.647844 46 H 4.597582 5.563283 4.413860 5.916741 3.818023 47 H 2.673756 8.957158 7.721265 9.091432 8.142066 48 H 2.673393 8.041754 6.637988 8.268030 6.066870 36 37 38 39 40 36 H 0.000000 37 H 1.774328 0.000000 38 H 3.983732 4.822037 0.000000 39 H 3.134805 4.672938 2.394353 0.000000 40 H 4.960331 6.180180 6.006877 4.954214 0.000000 41 H 4.505721 6.274860 4.731350 2.501024 4.303228 42 H 6.196028 7.016433 4.496620 5.224667 4.235383 43 H 6.849153 5.674790 6.556656 8.261364 9.376312 44 H 7.092034 8.242789 3.647747 4.459517 6.725395 45 H 7.970162 6.712233 7.409690 9.223358 11.207296 46 H 5.514167 4.974714 4.243246 5.854259 9.416501 47 H 9.700536 8.515466 8.757780 10.637963 13.290525 48 H 7.822338 7.237847 6.325197 7.910609 11.840156 41 42 43 44 45 41 H 0.000000 42 H 5.989623 0.000000 43 H 10.433097 7.587707 0.000000 44 H 5.409115 4.166930 9.274682 0.000000 45 H 11.589769 9.338364 2.281182 10.236541 0.000000 46 H 8.334747 7.936255 4.777642 7.400842 4.298911 47 H 13.105107 11.247114 4.716051 11.429123 2.459394 48 H 10.351920 10.136861 6.332064 8.995766 4.963563 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.484723 4.307726 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865474 0.0628018 0.0601855 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1293865110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0751311862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000005 -0.000019 -0.000003 Rot= 1.000000 -0.000016 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2806 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 719. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001592 0.000003142 -0.000004021 2 9 0.000000600 -0.000001181 0.000001036 3 9 0.000004296 0.000001204 0.000004794 4 8 0.000002338 0.000000214 0.000003259 5 7 0.000011068 0.000001035 0.000002274 6 7 0.000003329 0.000002842 -0.000002803 7 7 0.000004783 0.000001722 -0.000000043 8 7 0.000002810 0.000000435 0.000010322 9 7 0.000001656 0.000003123 -0.000005489 10 6 0.000002972 -0.000000700 -0.000000899 11 6 -0.000001904 0.000001188 -0.000001496 12 6 -0.000001093 0.000001985 0.000002415 13 6 -0.000000695 0.000000820 -0.000000696 14 6 -0.000000222 -0.000002898 -0.000005798 15 6 -0.000002330 -0.000005074 0.000006756 16 6 -0.000006860 -0.000002401 0.000002608 17 6 -0.000002906 0.000001399 0.000000145 18 6 -0.000006322 -0.000001061 -0.000003526 19 6 0.000008931 -0.000000018 0.000008920 20 6 -0.000000485 0.000001105 0.000003883 21 6 -0.000012015 -0.000000632 -0.000001721 22 6 0.000005899 -0.000003641 -0.000001156 23 6 -0.000008005 0.000001534 -0.000006153 24 6 0.000003838 -0.000000156 0.000000509 25 6 -0.000005767 -0.000006003 0.000006323 26 6 0.000002535 -0.000001088 -0.000000638 27 6 -0.000000133 0.000003114 -0.000010570 28 6 0.000000840 -0.000001974 0.000002016 29 6 -0.000002778 0.000000356 -0.000001456 30 6 0.000000975 0.000002922 -0.000007589 31 6 -0.000005951 -0.000002876 0.000001427 32 1 0.000001719 -0.000001206 -0.000001740 33 1 0.000000449 -0.000001682 0.000000530 34 1 0.000001382 -0.000000861 0.000000542 35 1 -0.000000543 0.000000989 -0.000001294 36 1 0.000000478 0.000001249 0.000000158 37 1 -0.000000800 0.000001595 -0.000001211 38 1 -0.000001870 0.000001145 0.000000614 39 1 -0.000000679 0.000001331 0.000002072 40 1 -0.000001234 -0.000000897 0.000001312 41 1 -0.000002155 0.000001987 0.000001550 42 1 0.000002148 0.000000299 0.000003561 43 1 0.000002027 -0.000003087 -0.000002268 44 1 0.000000872 -0.000000225 0.000004129 45 1 0.000000748 -0.000000954 -0.000004046 46 1 0.000000302 0.000000689 0.000000012 47 1 0.000000796 -0.000000718 -0.000003697 48 1 -0.000001452 0.000001907 -0.000002855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012015 RMS 0.000003451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007381 RMS 0.000001572 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= -3.59D-09 DEPred=-3.82D-09 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00286 0.00375 0.00617 0.00686 Eigenvalues --- 0.01006 0.01025 0.01340 0.01352 0.01518 Eigenvalues --- 0.01810 0.01850 0.01856 0.02048 0.02060 Eigenvalues --- 0.02121 0.02127 0.02131 0.02165 0.02167 Eigenvalues --- 0.02179 0.02186 0.02197 0.02198 0.02201 Eigenvalues --- 0.02223 0.02231 0.02244 0.02251 0.02262 Eigenvalues --- 0.02426 0.02479 0.02511 0.02751 0.03591 Eigenvalues --- 0.04036 0.04903 0.05041 0.05162 0.05597 Eigenvalues --- 0.05655 0.05690 0.05922 0.06642 0.06694 Eigenvalues --- 0.07252 0.07868 0.08569 0.09188 0.12769 Eigenvalues --- 0.14912 0.15678 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16051 0.16140 0.16285 0.16488 0.17036 Eigenvalues --- 0.17529 0.19209 0.20380 0.21958 0.22216 Eigenvalues --- 0.22719 0.22741 0.23496 0.23867 0.24258 Eigenvalues --- 0.24529 0.24790 0.24923 0.24995 0.25067 Eigenvalues --- 0.25147 0.25202 0.25813 0.26010 0.27324 Eigenvalues --- 0.27491 0.28646 0.29441 0.30606 0.31783 Eigenvalues --- 0.32524 0.33124 0.34158 0.34250 0.34452 Eigenvalues --- 0.34461 0.34575 0.34722 0.34862 0.35340 Eigenvalues --- 0.35343 0.35391 0.35419 0.35476 0.35521 Eigenvalues --- 0.35599 0.35887 0.35912 0.36108 0.36209 Eigenvalues --- 0.37307 0.41321 0.41558 0.42230 0.42572 Eigenvalues --- 0.42949 0.43213 0.44827 0.45309 0.46181 Eigenvalues --- 0.46531 0.46809 0.47390 0.47531 0.48030 Eigenvalues --- 0.48372 0.49131 0.49336 0.51921 0.52044 Eigenvalues --- 0.53122 0.53461 0.56025 0.57623 0.61148 Eigenvalues --- 0.63992 0.67725 1.27091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.90252270D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33076 -0.33076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010944 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 3.30544 -0.00000 -0.00001 -0.00001 -0.00002 3.30541 R2 3.23615 0.00000 0.00000 0.00001 0.00001 3.23615 R3 2.55777 -0.00000 -0.00000 -0.00000 -0.00001 2.55777 R4 2.53746 -0.00001 0.00001 -0.00000 0.00000 2.53746 R5 2.66300 -0.00000 0.00001 0.00000 0.00001 2.66301 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84561 R7 2.55272 -0.00000 0.00001 0.00000 0.00001 2.55273 R8 2.73030 -0.00000 0.00000 -0.00000 -0.00000 2.73030 R9 2.53362 0.00001 -0.00000 0.00001 0.00001 2.53363 R10 2.45209 0.00000 0.00000 0.00000 0.00001 2.45210 R11 2.59996 -0.00000 -0.00000 -0.00000 -0.00001 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50229 -0.00001 0.00000 -0.00001 -0.00000 2.50229 R14 2.55798 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.19878 0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94146 -0.00000 -0.00001 -0.00001 -0.00002 2.94144 R17 2.92867 0.00000 0.00000 0.00000 0.00001 2.92868 R18 2.89464 0.00000 0.00000 0.00001 0.00001 2.89465 R19 2.89073 0.00000 0.00000 0.00001 0.00001 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00001 2.83992 R21 2.06882 -0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00001 0.00001 0.00001 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00001 -0.00001 2.61885 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63053 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77360 0.00000 0.00000 0.00001 0.00001 2.77361 R34 2.62424 0.00001 -0.00000 0.00001 0.00001 2.62424 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00001 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65246 0.00001 -0.00000 0.00001 0.00000 2.65247 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 0.00000 0.00000 0.00000 0.00001 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69956 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56209 0.00000 0.00000 0.00000 0.00001 1.56210 A2 1.85973 -0.00000 -0.00001 -0.00000 -0.00001 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A4 1.91269 0.00000 -0.00000 0.00000 0.00000 1.91269 A5 2.26710 -0.00000 -0.00001 -0.00001 -0.00002 2.26708 A6 1.95534 -0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79113 -0.00000 0.00000 -0.00001 -0.00001 1.79112 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87904 -0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 -0.00000 -0.00000 -0.00001 -0.00001 1.90095 A11 1.93591 0.00000 -0.00000 0.00002 0.00001 1.93593 A12 1.92268 0.00000 -0.00000 -0.00000 -0.00001 1.92268 A13 1.90967 -0.00000 0.00001 0.00000 0.00001 1.90968 A14 1.91532 -0.00000 0.00000 -0.00000 0.00000 1.91532 A15 1.94107 0.00000 0.00000 0.00001 0.00001 1.94108 A16 1.94628 -0.00000 0.00001 -0.00001 0.00000 1.94628 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92592 -0.00000 -0.00000 0.00000 -0.00000 1.92592 A19 1.90677 -0.00000 -0.00000 -0.00000 -0.00001 1.90676 A20 1.88355 0.00000 -0.00001 -0.00000 -0.00001 1.88354 A21 1.91743 -0.00000 0.00001 -0.00000 0.00000 1.91743 A22 1.90171 0.00000 0.00000 0.00001 0.00001 1.90173 A23 1.88250 -0.00000 -0.00000 -0.00001 -0.00001 1.88249 A24 1.89997 -0.00000 -0.00000 -0.00000 -0.00000 1.89997 A25 1.95497 0.00000 -0.00001 -0.00000 -0.00001 1.95496 A26 1.90661 -0.00000 0.00000 0.00000 0.00001 1.90662 A27 2.14227 -0.00000 -0.00000 -0.00001 -0.00001 2.14226 A28 2.10624 0.00000 0.00000 0.00001 0.00001 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92339 0.00000 -0.00000 0.00000 -0.00000 1.92338 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00001 -0.00000 1.92271 A33 1.89842 0.00000 0.00000 0.00000 0.00000 1.89842 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12102 0.00000 0.00000 0.00001 0.00002 2.12103 A38 2.17845 -0.00000 -0.00001 -0.00001 -0.00002 2.17843 A39 2.08191 0.00000 0.00000 -0.00000 0.00000 2.08191 A40 2.04593 -0.00000 -0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A43 2.05818 -0.00000 -0.00000 -0.00000 -0.00001 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00214 0.00000 -0.00000 0.00000 0.00000 2.00214 A46 2.07481 0.00000 -0.00000 0.00000 0.00000 2.07481 A47 2.20615 -0.00000 0.00000 -0.00001 -0.00000 2.20615 A48 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 A49 2.11123 0.00000 -0.00000 0.00001 0.00000 2.11123 A50 2.12342 -0.00000 0.00000 -0.00001 -0.00001 2.12341 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 -0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 0.00000 2.09470 A54 1.92662 0.00000 -0.00000 -0.00000 -0.00000 1.92662 A55 2.14140 0.00000 0.00001 0.00000 0.00001 2.14141 A56 2.21512 -0.00000 -0.00001 -0.00000 -0.00001 2.21511 A57 1.92152 -0.00000 -0.00000 -0.00001 -0.00001 1.92151 A58 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A59 2.25276 0.00000 0.00000 0.00000 0.00001 2.25277 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00001 2.06871 A61 2.08499 0.00000 -0.00000 0.00000 0.00000 2.08499 A62 2.12948 -0.00000 0.00000 -0.00000 0.00000 2.12948 A63 2.12450 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 0.00000 -0.00000 0.00000 0.00000 2.07579 A66 2.00344 0.00001 -0.00000 0.00001 0.00001 2.00345 A67 2.12249 -0.00000 0.00000 -0.00001 -0.00001 2.12248 A68 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 -0.00000 -0.00000 2.10862 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.10076 0.00000 -0.00000 0.00001 0.00000 2.10077 A75 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A76 2.10121 0.00000 -0.00000 0.00000 0.00000 2.10121 A77 2.09264 0.00000 -0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08870 A79 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09584 0.00000 -0.00000 0.00000 -0.00000 2.09584 A82 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09325 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14163 0.00000 0.00000 0.00001 0.00002 3.14165 A85 3.14130 -0.00000 0.00002 -0.00003 -0.00001 3.14129 D1 0.00518 -0.00000 0.00003 -0.00010 -0.00007 0.00510 D2 -3.12657 -0.00000 0.00001 -0.00005 -0.00004 -3.12662 D3 -0.00437 0.00000 -0.00003 0.00009 0.00007 -0.00430 D4 3.12618 0.00000 -0.00000 0.00005 0.00005 3.12623 D5 -2.85313 -0.00000 0.00000 -0.00005 -0.00004 -2.85317 D6 -0.76854 -0.00000 -0.00000 -0.00006 -0.00006 -0.76860 D7 1.34120 -0.00000 0.00000 -0.00006 -0.00006 1.34114 D8 3.00644 -0.00000 -0.00003 -0.00006 -0.00009 3.00635 D9 0.01306 -0.00000 0.00001 0.00001 0.00002 0.01308 D10 -1.01154 0.00000 0.00000 0.00003 0.00003 -1.01151 D11 1.06850 0.00000 0.00001 0.00003 0.00004 1.06854 D12 3.13628 0.00000 0.00001 0.00004 0.00005 3.13633 D13 1.94771 -0.00000 -0.00004 -0.00006 -0.00010 1.94761 D14 -2.25543 -0.00000 -0.00004 -0.00005 -0.00010 -2.25553 D15 -0.18765 -0.00000 -0.00004 -0.00005 -0.00009 -0.18774 D16 -0.02027 -0.00000 0.00000 -0.00006 -0.00006 -0.02033 D17 3.12995 0.00000 0.00001 0.00002 0.00003 3.12998 D18 -2.99413 -0.00000 0.00005 0.00001 0.00006 -2.99407 D19 0.15609 0.00000 0.00005 0.00010 0.00015 0.15624 D20 -0.00440 0.00000 -0.00002 0.00007 0.00005 -0.00435 D21 3.12697 0.00000 -0.00000 0.00003 0.00002 3.12699 D22 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D23 -3.12778 -0.00000 -0.00000 -0.00003 -0.00003 -3.12781 D24 -0.00198 0.00000 -0.00002 0.00005 0.00003 -0.00195 D25 3.13257 -0.00000 -0.00000 -0.00002 -0.00002 3.13255 D26 0.01759 0.00000 -0.00001 0.00009 0.00007 0.01767 D27 -3.13308 -0.00000 -0.00002 0.00000 -0.00002 -3.13310 D28 -0.00964 -0.00000 0.00002 -0.00009 -0.00007 -0.00971 D29 3.13914 -0.00000 0.00000 -0.00001 -0.00001 3.13913 D30 -0.93694 -0.00000 -0.00000 -0.00000 -0.00000 -0.93695 D31 1.22094 -0.00000 0.00000 0.00000 0.00000 1.22094 D32 -3.01215 -0.00000 -0.00000 -0.00000 -0.00001 -3.01216 D33 -3.00764 0.00000 0.00001 0.00001 0.00001 -3.00763 D34 -0.84976 0.00000 0.00001 0.00001 0.00002 -0.84974 D35 1.20033 0.00000 0.00000 0.00000 0.00001 1.20034 D36 1.16851 0.00000 -0.00000 0.00001 0.00001 1.16852 D37 -2.95680 0.00000 -0.00000 0.00002 0.00002 -2.95678 D38 -0.90670 0.00000 -0.00000 0.00001 0.00001 -0.90669 D39 1.23601 0.00000 -0.00000 0.00004 0.00003 1.23605 D40 -0.84509 0.00000 -0.00001 0.00002 0.00002 -0.84508 D41 -2.95539 0.00000 -0.00001 0.00003 0.00002 -2.95537 D42 -2.98995 0.00000 -0.00001 0.00003 0.00002 -2.98993 D43 1.21213 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0.00000 -0.00000 0.00002 0.00001 1.06279 D62 -1.02947 0.00000 -0.00001 0.00002 0.00001 -1.02945 D63 1.87920 -0.00000 0.00007 -0.00010 -0.00003 1.87917 D64 -1.25141 -0.00000 0.00005 -0.00005 0.00000 -1.25141 D65 -2.23755 -0.00000 0.00007 -0.00009 -0.00001 -2.23756 D66 0.91503 0.00000 0.00006 -0.00004 0.00002 0.91504 D67 -0.15527 -0.00000 0.00007 -0.00009 -0.00002 -0.15529 D68 2.99731 -0.00000 0.00005 -0.00004 0.00001 2.99731 D69 -0.00745 -0.00000 -0.00000 -0.00000 -0.00001 -0.00746 D70 3.12613 -0.00000 -0.00001 -0.00001 -0.00001 3.12612 D71 -3.13803 0.00000 -0.00000 0.00000 0.00000 -3.13803 D72 -0.00445 -0.00000 -0.00000 -0.00000 -0.00001 -0.00446 D73 -3.12834 0.00000 0.00000 0.00000 0.00001 -3.12833 D74 0.01981 0.00000 0.00001 0.00001 0.00001 0.01983 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 0.00000 0.00000 0.00001 -3.13254 D77 3.13665 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D78 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 -0.00000 0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00593 -0.00000 -0.00000 -0.00000 -0.00000 -0.00594 D85 0.00297 -0.00000 0.00002 -0.00007 -0.00005 0.00292 D86 -3.12641 -0.00000 -0.00001 -0.00003 -0.00003 -3.12644 D87 3.13054 -0.00000 0.00002 -0.00004 -0.00002 3.13052 D88 0.00116 -0.00000 -0.00001 0.00001 0.00000 0.00117 D89 -2.96775 -0.00000 -0.00016 -0.00003 -0.00019 -2.96793 D90 0.17587 -0.00000 -0.00015 -0.00002 -0.00018 0.17569 D91 0.18839 -0.00000 -0.00016 -0.00006 -0.00022 0.18817 D92 -2.95118 -0.00000 -0.00015 -0.00006 -0.00021 -2.95139 D93 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 -0.00000 -0.00000 -0.00000 3.13901 D98 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13175 -0.00000 -0.00001 0.00000 -0.00000 -3.13176 D102 0.02240 -0.00000 -0.00001 -0.00000 -0.00002 0.02238 D103 0.00782 0.00000 -0.00001 -0.00000 -0.00001 0.00781 D104 -3.12121 -0.00000 -0.00002 -0.00001 -0.00002 -3.12123 D105 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D106 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D107 -0.00615 0.00000 0.00001 0.00000 0.00001 -0.00614 D108 3.13907 0.00000 0.00001 0.00000 0.00001 3.13908 D109 -0.00426 -0.00000 0.00000 0.00000 0.00001 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D111 3.12495 0.00000 0.00001 0.00000 0.00002 3.12496 D112 -0.01041 0.00000 0.00001 0.00000 0.00001 -0.01040 D113 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13431 0.00000 0.00001 0.00000 0.00001 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000674 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-1.962762D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762051 -1.632647 2.627198 2 9 0 -3.562682 -1.019439 1.751039 3 9 0 -6.953585 -0.906402 -1.481260 4 8 0 -0.769923 0.275915 -1.203228 5 7 0 -2.139286 1.986212 0.764147 6 7 0 1.556432 -1.068193 0.257591 7 7 0 -1.855483 2.696716 -0.349145 8 7 0 -3.726552 3.486509 0.631507 9 7 0 8.613955 0.927298 -1.746202 10 6 0 -1.497965 -0.216079 -0.101521 11 6 0 -0.873022 -1.582362 0.305350 12 6 0 -1.382416 0.793720 1.068438 13 6 0 -2.971795 -0.418739 -0.466360 14 6 0 -0.802342 -2.536207 -0.888469 15 6 0 0.489439 -1.405660 0.914398 16 6 0 -3.934364 -0.804147 0.467490 17 6 0 -3.417811 -0.207693 -1.772127 18 6 0 2.656081 -0.963999 1.077859 19 6 0 -5.274487 -0.974706 0.158426 20 6 0 -4.752336 -0.367635 -2.134292 21 6 0 -3.261336 2.459113 1.325350 22 6 0 2.412104 -1.233417 2.402267 23 6 0 -5.660302 -0.748752 -1.156317 24 6 0 3.943230 -0.572055 0.491459 25 6 0 -2.836177 3.584859 -0.383307 26 6 0 5.139720 -0.644856 1.221719 27 6 0 3.983193 -0.109459 -0.833145 28 6 0 6.342670 -0.258774 0.652434 29 6 0 5.180749 0.277783 -1.414304 30 6 0 6.368137 0.206071 -0.671476 31 6 0 7.605886 0.603397 -1.263796 32 1 0 -1.530861 -2.008731 1.069540 33 1 0 -0.331983 1.063772 1.199413 34 1 0 -1.766381 0.383433 2.001016 35 1 0 -0.134058 -2.135298 -1.651978 36 1 0 -1.794155 -2.674997 -1.326782 37 1 0 -0.424395 -3.511154 -0.569921 38 1 0 -0.985690 1.225522 -1.277681 39 1 0 -2.686468 0.084163 -2.517619 40 1 0 -5.988674 -1.270742 0.918062 41 1 0 -5.088744 -0.201849 -3.151994 42 1 0 -3.687573 2.036367 2.224054 43 1 0 3.095436 -1.209090 3.239803 44 1 0 -2.900430 4.328303 -1.165738 45 1 0 5.137312 -1.017029 2.241185 46 1 0 3.057801 -0.056183 -1.396541 47 1 0 7.264243 -0.319434 1.222295 48 1 0 5.204434 0.637395 -2.438060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454997 0.000000 3 F 8.771425 4.686017 0.000000 4 O 4.545516 4.266749 6.301814 0.000000 5 N 4.998485 3.468999 6.048681 2.944628 0.000000 6 N 2.562165 5.332739 8.687357 3.058193 4.821237 7 N 5.869709 4.597294 6.344666 2.787144 1.350844 8 N 7.094794 4.645834 5.845955 4.734535 2.188127 9 N 9.345178 12.817605 15.677403 9.422117 11.093032 10 C 3.815789 2.887979 5.669569 1.409206 2.451685 11 C 2.840242 3.105024 6.373550 2.395753 3.814268 12 C 3.593846 2.916686 6.358404 2.409094 1.444812 13 C 4.998528 2.372098 4.137933 2.423584 2.826837 14 C 3.952677 4.109387 6.391045 2.829869 4.997082 15 C 1.749150 4.155577 7.834989 2.982956 4.293899 16 C 5.235176 1.353513 3.594965 3.737850 3.331128 17 C 6.233442 3.618373 3.615867 2.751151 3.588946 18 C 2.536709 6.255339 9.944752 4.298633 5.638945 19 C 6.554961 2.338523 2.347894 4.869215 4.354700 20 C 7.394627 4.115328 2.358435 4.140127 4.557365 21 C 5.884297 3.517435 5.730310 4.167397 1.340739 22 C 1.712499 6.013980 10.144203 5.040136 5.810731 23 C 7.506189 3.595275 1.342767 4.996794 4.854458 24 C 3.975693 7.624003 11.078988 5.079845 6.604248 25 C 7.016606 5.126676 6.191121 3.986325 2.087578 26 C 4.702668 8.726528 12.394455 6.453841 7.753439 27 C 4.966874 8.027846 10.984912 4.783052 6.665428 28 C 6.077050 9.995076 13.481931 7.370098 8.774737 29 C 6.285569 9.388811 12.192163 5.954415 7.826065 30 C 6.759462 10.295223 13.392595 7.158179 8.809435 31 C 8.183997 11.681599 14.639159 8.382427 10.049533 32 H 2.797353 2.360389 6.093246 3.311210 4.052532 33 H 3.241321 3.883488 7.410344 2.566162 2.075258 34 H 3.293880 2.292867 6.379421 3.357330 2.058592 35 H 4.400797 4.957936 6.931470 2.533703 5.181259 36 H 4.822307 3.916829 5.456328 3.126051 5.120348 37 H 3.893329 4.630804 7.088412 3.855174 5.911144 38 H 5.145076 4.566606 6.340530 0.976653 2.465460 39 H 6.427197 4.495234 4.501504 2.331853 3.832387 40 H 6.973121 2.577293 2.611617 5.841865 5.044723 41 H 8.347337 5.199716 2.601034 4.762159 5.368712 42 H 5.781293 3.094721 5.749442 4.833025 2.128623 43 H 2.449361 6.825168 11.106884 6.073447 6.613708 44 H 7.958207 6.127358 6.627952 4.578462 3.128767 45 H 4.435190 8.713791 12.651428 6.959247 8.009369 46 H 4.893484 7.393641 10.047781 3.846964 5.987459 47 H 6.780619 10.862408 14.484487 8.413407 9.692898 48 H 7.109480 9.856774 12.292933 6.111335 8.124264 6 7 8 9 10 6 N 0.000000 7 N 5.117014 0.000000 8 N 6.985345 2.255294 0.000000 9 N 7.603013 10.709423 12.825412 0.000000 10 C 3.191301 2.945083 4.383274 10.308406 0.000000 11 C 2.483727 4.438930 5.826016 10.025468 1.556543 12 C 3.572257 2.419654 3.596803 10.385927 1.549790 13 C 4.631495 3.311488 4.126249 11.733688 1.531781 14 C 3.005385 5.365022 6.865452 10.069669 2.546796 15 C 1.297595 4.891287 6.464358 8.861673 2.529223 16 C 5.501148 4.152672 4.298816 12.859186 2.570143 17 C 5.440892 3.591843 4.418134 12.085209 2.544956 18 C 1.375835 5.982590 7.793860 6.859198 4.382513 19 C 6.832279 5.042475 4.745771 14.146875 3.860726 20 C 6.783247 4.579166 4.853483 13.434479 3.840060 21 C 6.065714 2.199275 1.324155 12.361368 3.507434 22 C 2.314975 6.420943 7.943324 7.767976 4.753164 23 C 7.360872 5.196097 4.987297 14.384420 4.326821 24 C 2.449010 6.709437 8.678543 5.391740 5.484975 25 C 6.430915 1.323528 1.353620 11.833243 4.039474 26 C 3.734796 7.909904 9.799352 4.832239 6.781864 27 C 2.828081 6.496076 8.632286 4.832442 5.530799 28 C 4.870229 8.771989 10.743222 3.509837 7.876917 29 C 4.212192 7.516273 9.686138 3.509833 6.824407 30 C 5.063537 8.598554 10.694006 2.592086 7.898014 31 C 6.457919 9.733245 11.846040 1.163543 9.214257 32 H 3.327951 4.925371 5.933852 10.930049 2.141510 33 H 2.999736 2.717644 4.208951 9.419400 2.165632 34 H 4.023410 3.298859 3.917513 11.049380 2.202753 35 H 2.764584 5.292357 7.051598 9.269095 2.819142 36 H 4.039615 5.460296 6.747830 11.021851 2.763199 37 H 3.252155 6.374512 7.830387 10.137815 3.497066 38 H 3.752409 1.945027 4.033532 9.615697 1.929765 39 H 5.199223 3.495461 4.751287 11.358060 2.709283 40 H 7.576667 5.867692 5.275486 15.005548 4.724228 41 H 7.518922 5.168328 5.456595 13.820824 4.711611 42 H 6.403504 3.227068 2.154214 12.973841 3.908477 43 H 3.358865 7.255857 8.682821 7.738117 5.766268 44 H 7.142244 2.102573 2.149693 12.020185 4.873487 45 H 4.093894 8.330720 10.071793 5.636197 7.082140 46 H 2.452433 5.728512 7.917771 5.653348 4.738951 47 H 5.836985 9.733241 11.646107 3.491137 8.862250 48 H 4.845976 7.645051 9.864188 3.491066 7.149126 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520794 2.520276 0.000000 14 C 1.529712 3.905686 3.060780 0.000000 15 C 1.502819 2.892204 3.854951 2.489411 0.000000 16 C 3.162866 3.070303 1.395405 3.827299 4.486823 17 C 3.561120 3.635171 1.395886 3.611579 4.890720 18 C 3.665203 4.404443 5.861306 4.277730 2.217232 19 C 4.445641 4.370774 2.449867 4.851222 5.829242 20 C 4.740938 4.791930 2.440273 4.675172 6.152090 21 C 4.803953 2.523862 3.402366 5.991733 5.401265 22 C 3.912912 4.504083 6.154600 4.781095 2.437224 23 C 5.074389 5.062516 2.795178 5.183292 6.522170 24 C 4.924595 5.528178 6.982728 5.318134 3.578050 25 C 5.570315 3.465753 4.006756 6.469863 6.135882 26 C 6.154000 6.680662 8.288390 6.583175 4.722116 27 C 5.200811 5.763810 6.971517 5.365959 4.115867 28 C 7.344288 7.807544 9.382779 7.655866 5.970283 29 C 6.562431 7.036002 8.236973 6.632679 5.501384 30 C 7.522437 7.965155 9.363054 7.680035 6.298552 31 C 8.895597 9.287901 10.656829 8.983111 7.708739 32 H 1.094774 2.806381 2.638817 2.154709 2.114090 33 H 2.845013 1.092470 3.455611 4.188118 2.618026 34 H 2.745491 1.088791 2.860847 4.219335 3.077387 35 H 2.164010 4.187864 3.522076 1.090999 2.739965 36 H 2.169376 4.235399 2.686608 1.093194 3.442224 37 H 2.165087 4.704675 4.007868 1.093087 2.733387 38 H 3.225352 2.418288 2.703045 3.786253 3.728852 39 H 3.746338 3.881215 2.131193 3.615301 4.907617 40 H 5.161630 5.049974 3.426966 5.635867 6.479519 41 H 5.624175 5.704390 3.426535 5.380150 7.007198 42 H 4.969741 2.862406 3.711902 6.238653 5.568678 43 H 4.949647 5.364441 7.153432 5.830655 3.498195 44 H 6.419536 4.448503 4.798815 7.183338 6.978288 45 H 6.339652 6.867387 8.570086 6.883468 4.849136 46 H 4.547200 5.149173 6.111687 4.616207 3.709180 47 H 8.285582 8.719375 10.374869 8.627816 6.868235 48 H 7.027738 7.463683 8.476659 6.968095 6.135489 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620579 6.751783 0.000000 19 C 1.385835 2.786143 7.983695 0.000000 20 C 2.762044 1.392014 8.096802 2.428525 0.000000 21 C 3.440605 4.090319 6.840671 4.147964 4.709853 22 C 6.648706 7.243313 1.373378 8.011581 8.524034 23 C 2.370375 2.387621 8.613948 1.388690 1.387835 24 C 7.881049 7.709831 1.467732 9.232515 9.085660 25 C 4.603613 4.080511 7.279562 5.198891 4.728618 26 C 9.106769 9.076649 2.508189 10.473543 10.449518 27 C 8.053692 7.460978 2.478589 9.350749 8.835672 28 C 10.293156 10.057240 3.777468 11.649675 11.440142 29 C 9.370006 8.619684 3.758571 10.646792 9.980037 30 C 10.414380 9.856338 4.267153 11.731737 11.230934 31 C 11.753974 11.065177 5.695670 13.054391 12.426838 32 H 2.755053 3.857381 4.315324 3.989244 4.830697 33 H 4.123346 4.468669 3.613193 5.446778 5.718569 34 H 2.908987 4.160920 4.714441 4.188853 5.155658 35 H 4.550432 3.809610 4.075393 5.572123 4.968476 36 H 3.361545 2.987001 5.339888 4.148439 3.837555 37 H 4.552361 4.617217 4.323484 5.521544 5.573154 38 H 3.982444 2.865972 4.858505 5.029631 4.178464 39 H 3.355177 1.084343 6.524488 3.870434 2.149156 40 H 2.154279 3.869952 8.651672 1.083858 3.414821 41 H 3.846559 2.167045 8.857474 3.404510 1.084607 42 H 3.348873 4.591083 7.110408 3.981416 5.090003 43 H 7.567548 8.279168 2.219708 8.922187 9.548637 44 H 5.484387 4.605502 7.994811 5.959149 5.139989 45 H 9.245898 9.484294 2.740921 10.618156 10.833820 46 H 7.274919 6.488264 2.666115 8.525763 7.851085 47 H 11.234478 11.094382 4.655264 12.600831 12.476665 48 H 9.697314 8.689117 4.628203 10.915512 10.011975 21 22 23 24 25 21 C 0.000000 22 C 6.854375 0.000000 23 C 4.712124 8.835279 0.000000 24 C 7.860606 2.536323 9.745471 0.000000 25 C 2.089874 7.649815 5.230049 8.000345 0.000000 26 C 8.956735 3.029849 11.059219 1.403627 9.169598 27 C 7.983725 3.768222 9.670064 1.403626 7.768793 28 C 10.003832 4.411484 12.148374 2.425154 10.004874 29 C 9.139623 4.951297 10.892599 2.426028 8.733316 30 C 10.089115 5.212506 12.076013 2.799655 9.809110 31 C 11.324481 6.617347 13.335351 4.228198 10.895001 32 H 4.798085 4.233704 4.857393 5.688927 5.924768 33 H 3.247144 3.775441 6.101286 4.631909 3.889970 34 H 2.645726 4.498326 5.139379 5.982589 4.132625 35 H 6.304995 4.871677 5.719053 4.864393 6.452223 36 H 5.962006 5.803152 4.322797 6.375417 6.415743 37 H 6.876364 4.697629 5.948903 5.370380 7.496995 38 H 3.670978 5.579731 5.075873 5.536731 3.129006 39 H 4.554039 7.206715 3.374993 7.310134 4.102752 40 H 4.638543 8.530963 2.164105 9.965585 5.933689 41 H 5.519669 9.390243 2.146743 9.746196 5.203734 42 H 1.080769 6.923100 4.803692 8.248327 3.149767 43 H 7.584813 1.081203 9.808197 2.945839 8.443513 44 H 3.135225 8.478585 5.778708 8.578781 1.081219 45 H 9.135623 2.738527 11.322697 2.164573 9.572976 46 H 7.325770 4.029113 8.748868 2.148174 7.001630 47 H 10.886632 5.076510 13.148611 3.409849 10.947144 48 H 9.441990 5.892861 11.027546 3.411083 8.806872 26 27 28 29 30 26 C 0.000000 27 C 2.417989 0.000000 28 C 1.385725 2.792198 0.000000 29 C 2.793128 1.386306 2.430917 0.000000 30 C 2.411902 2.411152 1.403376 1.402436 0.000000 31 C 3.717243 3.717193 2.451732 2.451523 1.428543 32 H 6.810284 6.134512 8.076436 7.512879 8.386337 33 H 5.732316 4.912078 6.826369 6.151383 7.009100 34 H 7.025589 6.429075 8.245471 7.741975 8.564113 35 H 6.188076 4.661145 7.125985 5.841800 6.980110 36 H 7.661262 6.340616 8.715695 7.574685 8.680609 37 H 6.510377 5.573837 7.606925 6.818114 7.743809 38 H 6.875024 5.164260 7.722262 6.240340 7.448861 39 H 8.704214 6.881811 9.575603 7.946565 9.241698 40 H 11.150117 10.190851 12.375649 11.514942 12.545851 41 H 11.133152 9.364061 12.047992 10.426509 11.729428 42 H 9.279802 8.531804 10.408815 9.745635 10.623152 43 H 2.927477 4.311172 4.259356 5.312253 5.292575 44 H 9.750706 8.196866 10.477686 9.042895 10.155954 45 H 1.085279 3.406931 2.133534 3.878276 3.390353 46 H 3.396499 1.084713 3.876816 2.149129 3.398943 47 H 2.149302 3.877397 1.085227 3.413102 2.159983 48 H 3.878445 2.150575 3.413188 1.085338 2.158950 31 32 33 34 35 31 C 0.000000 32 H 9.785082 0.000000 33 H 8.324008 3.300674 0.000000 34 H 9.927072 2.577899 1.778461 0.000000 35 H 8.219359 3.061656 4.289948 4.727880 0.000000 36 H 9.955531 2.501119 4.743205 4.519845 1.775654 37 H 9.049664 2.483822 4.906020 4.855764 1.774295 38 H 8.614082 4.033243 2.567000 3.473966 3.487189 39 H 10.381437 4.310840 4.507722 4.621059 3.491438 40 H 13.895502 4.521026 6.125950 4.662279 6.452061 41 H 12.859523 5.809019 6.569879 6.159071 5.526046 42 H 11.906331 4.727275 3.640853 2.544193 6.712219 43 H 6.626589 5.172242 4.590893 5.263837 5.934392 44 H 11.147520 6.857856 4.779960 5.184245 7.047509 45 H 4.583070 6.842570 5.943755 7.048401 6.647901 46 H 4.597580 5.563257 4.414059 5.916873 3.817844 47 H 2.673759 8.957172 7.721168 9.091347 8.142092 48 H 2.673391 8.041732 6.638142 8.268141 6.066733 36 37 38 39 40 36 H 0.000000 37 H 1.774328 0.000000 38 H 3.983726 4.822041 0.000000 39 H 3.134849 4.672987 2.394326 0.000000 40 H 4.960368 6.180189 6.006869 4.954214 0.000000 41 H 4.505793 6.274930 4.731331 2.501032 4.303227 42 H 6.196001 7.016382 4.496642 5.224632 4.235287 43 H 6.849137 5.674743 6.556720 8.261406 9.376318 44 H 7.091966 8.242744 3.647740 4.459382 6.725235 45 H 7.970225 6.712345 7.409630 9.223361 11.207257 46 H 5.514030 4.974518 4.243432 5.854327 9.416542 47 H 9.700569 8.515532 8.757749 10.637975 13.290499 48 H 7.822220 7.237688 6.325347 7.910672 11.840195 41 42 43 44 45 41 H 0.000000 42 H 5.989556 0.000000 43 H 10.433139 7.587749 0.000000 44 H 5.408901 4.166923 9.274800 0.000000 45 H 11.589785 9.338208 2.281093 10.236454 0.000000 46 H 8.334808 7.936470 4.777688 7.401183 4.298912 47 H 13.105133 11.247026 4.716014 11.429118 2.459392 48 H 10.351983 10.137072 6.332102 8.996134 4.963563 46 47 48 46 H 0.000000 47 H 4.962031 0.000000 48 H 2.484722 4.307729 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865540 0.0628014 0.0601854 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1331743827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0789185081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000002 0.000004 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2609 2171. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 264 162. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001507 -0.000003526 -0.000000543 2 9 0.000000769 -0.000001306 0.000002727 3 9 0.000004852 0.000001332 0.000004428 4 8 -0.000003546 0.000000443 0.000004402 5 7 0.000007917 -0.000004195 -0.000000353 6 7 0.000001499 -0.000001514 -0.000003665 7 7 0.000000390 -0.000000231 0.000002404 8 7 -0.000003734 -0.000004330 0.000004722 9 7 0.000001965 0.000002417 -0.000005094 10 6 0.000003863 0.000002628 -0.000003594 11 6 -0.000000907 -0.000002528 0.000001425 12 6 -0.000003273 0.000001170 0.000002037 13 6 0.000000854 0.000000308 0.000003025 14 6 0.000000145 0.000000090 -0.000003697 15 6 -0.000001461 0.000001250 0.000000146 16 6 -0.000003989 -0.000000463 -0.000001383 17 6 -0.000002701 0.000001032 0.000000014 18 6 -0.000001582 -0.000002521 -0.000002294 19 6 0.000006565 -0.000000297 0.000006945 20 6 0.000002022 0.000002097 0.000002619 21 6 -0.000004531 0.000005748 0.000003547 22 6 0.000002036 0.000000927 -0.000002043 23 6 -0.000009588 0.000000365 -0.000002643 24 6 0.000001878 0.000000017 -0.000000212 25 6 0.000001194 0.000000677 0.000006353 26 6 0.000000915 -0.000001531 -0.000000919 27 6 0.000000443 0.000002002 -0.000006630 28 6 0.000002268 -0.000000990 -0.000000475 29 6 -0.000002821 0.000001052 -0.000003160 30 6 0.000000336 0.000001472 -0.000004839 31 6 -0.000005356 -0.000001254 0.000000177 32 1 0.000001679 -0.000001223 -0.000002273 33 1 0.000000179 -0.000000965 0.000000365 34 1 0.000002212 -0.000000602 0.000001411 35 1 -0.000000595 0.000000795 -0.000001600 36 1 -0.000000021 0.000001309 -0.000000124 37 1 -0.000000579 0.000001018 -0.000001305 38 1 -0.000001090 -0.000000257 0.000001156 39 1 -0.000000875 0.000001674 0.000001223 40 1 -0.000000874 -0.000000791 0.000001332 41 1 -0.000001938 0.000001946 0.000001773 42 1 0.000002529 -0.000001539 0.000003012 43 1 0.000001261 -0.000002484 -0.000001910 44 1 0.000000016 0.000000123 0.000004093 45 1 0.000001095 -0.000000969 -0.000004030 46 1 -0.000000310 0.000000705 -0.000000508 47 1 0.000000484 -0.000000761 -0.000003856 48 1 -0.000001102 0.000001682 -0.000002187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009588 RMS 0.000002665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005794 RMS 0.000001099 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= -1.97D-09 DEPred=-1.96D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.37D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00287 0.00376 0.00602 0.00683 Eigenvalues --- 0.00852 0.01026 0.01261 0.01379 0.01519 Eigenvalues --- 0.01808 0.01850 0.01861 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02145 0.02165 0.02168 Eigenvalues --- 0.02180 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02232 0.02244 0.02251 0.02263 Eigenvalues --- 0.02429 0.02482 0.02513 0.02751 0.03962 Eigenvalues --- 0.04483 0.04922 0.05198 0.05558 0.05628 Eigenvalues --- 0.05654 0.05700 0.05979 0.06658 0.06743 Eigenvalues --- 0.07552 0.07880 0.08538 0.09207 0.12769 Eigenvalues --- 0.14885 0.15774 0.15947 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16016 Eigenvalues --- 0.16059 0.16126 0.16321 0.16598 0.17028 Eigenvalues --- 0.17491 0.19266 0.20411 0.22001 0.22318 Eigenvalues --- 0.22726 0.22837 0.23446 0.23934 0.24217 Eigenvalues --- 0.24501 0.24815 0.24834 0.24983 0.25007 Eigenvalues --- 0.25172 0.25299 0.25877 0.26151 0.27415 Eigenvalues --- 0.27893 0.28794 0.29499 0.30851 0.31810 Eigenvalues --- 0.32513 0.33139 0.34103 0.34250 0.34453 Eigenvalues --- 0.34462 0.34606 0.34696 0.34842 0.35341 Eigenvalues --- 0.35343 0.35410 0.35416 0.35486 0.35527 Eigenvalues --- 0.35571 0.35886 0.35922 0.36055 0.36197 Eigenvalues --- 0.36967 0.41245 0.41552 0.42280 0.42713 Eigenvalues --- 0.43002 0.44238 0.45055 0.45668 0.46171 Eigenvalues --- 0.46549 0.46845 0.47390 0.47492 0.48156 Eigenvalues --- 0.48262 0.49149 0.49379 0.49894 0.52059 Eigenvalues --- 0.52977 0.53750 0.55945 0.57215 0.60906 Eigenvalues --- 0.63597 0.65512 1.26917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.68151523D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21472021D-03 Quartic linear search produced a step of -0.02461. Iteration 1 RMS(Cart)= 0.00010588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 -0.00001 -0.00001 3.30541 R2 3.23615 0.00000 -0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53746 -0.00001 -0.00000 -0.00001 -0.00001 2.53745 R5 2.66301 -0.00001 -0.00000 -0.00000 -0.00000 2.66301 R6 1.84561 -0.00000 -0.00000 -0.00000 -0.00000 1.84561 R7 2.55273 -0.00000 -0.00000 0.00000 0.00000 2.55273 R8 2.73030 -0.00000 0.00000 -0.00001 -0.00001 2.73029 R9 2.53363 0.00001 -0.00000 0.00001 0.00001 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50111 R13 2.50229 -0.00000 0.00000 -0.00001 -0.00001 2.50228 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.19878 0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00001 0.00001 2.89074 R20 2.83992 -0.00000 -0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 -0.00000 0.00001 0.00000 2.63694 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00001 -0.00001 2.61884 R30 2.63053 -0.00000 -0.00000 0.00000 0.00000 2.63053 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 -0.00000 0.00000 0.00000 2.59531 R33 2.77361 0.00000 -0.00000 0.00001 0.00001 2.77362 R34 2.62424 0.00000 -0.00000 0.00001 0.00001 2.62425 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65247 0.00000 -0.00000 0.00001 0.00001 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 -0.00000 0.00001 0.00001 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00001 -0.00001 2.69955 A1 1.56210 -0.00000 -0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 -0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 -0.00000 -0.00000 1.91269 A5 2.26708 -0.00000 0.00000 -0.00001 -0.00001 2.26707 A6 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00001 -0.00001 1.79112 A8 1.79068 -0.00000 0.00000 -0.00001 -0.00001 1.79067 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 -0.00001 -0.00001 1.90094 A11 1.93593 -0.00000 -0.00000 -0.00001 -0.00001 1.93592 A12 1.92268 0.00000 0.00000 0.00001 0.00001 1.92269 A13 1.90968 -0.00000 -0.00000 0.00000 0.00000 1.90968 A14 1.91532 -0.00000 -0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94109 A16 1.94628 0.00000 -0.00000 0.00000 0.00000 1.94629 A17 1.85778 0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00001 -0.00001 1.90675 A20 1.88354 0.00000 0.00000 -0.00000 -0.00000 1.88354 A21 1.91743 -0.00000 -0.00000 -0.00001 -0.00001 1.91742 A22 1.90173 0.00000 -0.00000 0.00000 0.00000 1.90173 A23 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A24 1.89997 0.00000 0.00000 -0.00000 -0.00000 1.89996 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95496 A26 1.90662 -0.00000 -0.00000 0.00000 0.00000 1.90662 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 0.00000 0.00000 2.03463 A30 1.92338 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92271 -0.00000 0.00000 -0.00001 -0.00001 1.92271 A33 1.89842 0.00000 -0.00000 0.00000 0.00000 1.89843 A34 1.89642 0.00000 -0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 -0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 -0.00000 0.00000 0.00000 1.98367 A37 2.12103 0.00000 -0.00000 0.00001 0.00001 2.12104 A38 2.17843 -0.00000 0.00000 -0.00001 -0.00001 2.17842 A39 2.08191 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-0.00000 1.92150 A58 2.10885 -0.00000 -0.00000 0.00000 0.00000 2.10885 A59 2.25277 0.00000 -0.00000 0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08499 0.00000 -0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 -0.00000 0.00000 0.00000 2.07579 A66 2.00345 0.00000 -0.00000 0.00001 0.00001 2.00346 A67 2.12248 -0.00000 0.00000 -0.00001 -0.00001 2.12247 A68 2.15723 -0.00000 -0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.10077 0.00000 -0.00000 0.00001 0.00001 2.10077 A75 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A76 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-0.00000 -0.00000 -3.13993 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D123 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000638 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-8.745175D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762069 -1.632551 2.627200 2 9 0 -3.562686 -1.019403 1.751044 3 9 0 -6.953558 -0.906395 -1.481284 4 8 0 -0.769930 0.276016 -1.203198 5 7 0 -2.139374 1.986222 0.764204 6 7 0 1.556470 -1.068172 0.257583 7 7 0 -1.855641 2.696744 -0.349094 8 7 0 -3.726822 3.486328 0.631527 9 7 0 8.614045 0.927107 -1.746227 10 6 0 -1.497959 -0.216018 -0.101503 11 6 0 -0.872990 -1.582300 0.305335 12 6 0 -1.382434 0.793772 1.068470 13 6 0 -2.971784 -0.418696 -0.466353 14 6 0 -0.802282 -2.536118 -0.888506 15 6 0 0.489465 -1.405592 0.914400 16 6 0 -3.934359 -0.804116 0.467490 17 6 0 -3.417791 -0.207650 -1.772123 18 6 0 2.656115 -0.963974 1.077852 19 6 0 -5.274473 -0.974685 0.158415 20 6 0 -4.752312 -0.367603 -2.134301 21 6 0 -3.261483 2.459010 1.325396 22 6 0 2.412130 -1.233341 2.402269 23 6 0 -5.660282 -0.748731 -1.156335 24 6 0 3.943280 -0.572075 0.491448 25 6 0 -2.836438 3.584773 -0.383270 26 6 0 5.139755 -0.644848 1.221735 27 6 0 3.983267 -0.109554 -0.833185 28 6 0 6.342718 -0.258812 0.652448 29 6 0 5.180835 0.277641 -1.414345 30 6 0 6.368209 0.205958 -0.671490 31 6 0 7.605970 0.603238 -1.263810 32 1 0 -1.530824 -2.008706 1.069508 33 1 0 -0.332013 1.063875 1.199421 34 1 0 -1.766357 0.383457 2.001053 35 1 0 -0.133984 -2.135191 -1.651994 36 1 0 -1.794086 -2.674902 -1.326838 37 1 0 -0.424338 -3.511068 -0.569966 38 1 0 -0.985759 1.225609 -1.277656 39 1 0 -2.686442 0.084215 -2.517605 40 1 0 -5.988671 -1.270731 0.918037 41 1 0 -5.088713 -0.201819 -3.152006 42 1 0 -3.687671 2.036235 2.224109 43 1 0 3.095459 -1.209007 3.239807 44 1 0 -2.900768 4.328194 -1.165715 45 1 0 5.137324 -1.016960 2.241223 46 1 0 3.057883 -0.056302 -1.396595 47 1 0 7.264283 -0.319448 1.222326 48 1 0 5.204543 0.637195 -2.438121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455009 0.000000 3 F 8.771423 4.686014 0.000000 4 O 4.545504 4.266748 6.301800 0.000000 5 N 4.998464 3.468926 6.048621 2.944631 0.000000 6 N 2.562163 5.332782 8.687370 3.058245 4.821333 7 N 5.869713 4.597209 6.344543 2.787146 1.350844 8 N 7.094772 4.645629 5.845666 4.734504 2.188130 9 N 9.345172 12.817667 15.677442 9.422197 11.093242 10 C 3.815771 2.887984 5.669566 1.409204 2.451678 11 C 2.840247 3.105059 6.373552 2.395753 3.814267 12 C 3.593825 2.916677 6.358398 2.409088 1.444809 13 C 4.998518 2.372101 4.137929 2.423577 2.826802 14 C 3.952698 4.109438 6.391055 2.829872 4.997082 15 C 1.749145 4.155604 7.834991 2.982969 4.293921 16 C 5.235178 1.353513 3.594961 3.737846 3.331065 17 C 6.233428 3.618375 3.615865 2.751141 3.588924 18 C 2.536707 6.255377 9.944763 4.298668 5.639037 19 C 6.554963 2.338521 2.347893 4.869204 4.354629 20 C 7.394619 4.115332 2.358434 4.140116 4.557331 21 C 5.884262 3.517280 5.730168 4.167383 1.340743 22 C 1.712501 6.014007 10.144209 5.040144 5.810768 23 C 7.506189 3.595278 1.342763 4.996783 4.854403 24 C 3.975694 7.624054 11.079012 5.079905 6.604389 25 C 7.016599 5.126516 6.190873 3.986303 2.087573 26 C 4.702661 8.726565 12.394472 6.453889 7.753553 27 C 4.966880 8.027918 10.984950 4.783143 6.665632 28 C 6.077042 9.995121 13.481956 7.370159 8.774882 29 C 6.285572 9.388886 12.192207 5.954511 7.826288 30 C 6.759458 10.295283 13.392631 7.158257 8.809626 31 C 8.183989 11.681660 14.639198 8.382509 10.049737 32 H 2.797367 2.360439 6.093248 3.311209 4.052529 33 H 3.241340 3.883501 7.410330 2.566139 2.075257 34 H 3.293826 2.292884 6.379455 3.357325 2.058590 35 H 4.400803 4.957988 6.931498 2.533726 5.181278 36 H 4.822327 3.916884 5.456338 3.126036 5.120328 37 H 3.893361 4.630843 7.088408 3.855182 5.911138 38 H 5.145083 4.566580 6.340467 0.976653 2.465472 39 H 6.427172 4.495235 4.501505 2.331839 3.832387 40 H 6.973138 2.577299 2.611607 5.841860 5.044650 41 H 8.347327 5.199721 2.601035 4.762149 5.368689 42 H 5.781234 3.094566 5.749350 4.833013 2.128626 43 H 2.449364 6.825193 11.106890 6.073452 6.613741 44 H 7.958207 6.127186 6.627640 4.578429 3.128761 45 H 4.435176 8.713808 12.651431 6.959273 8.009433 46 H 4.893490 7.393722 10.047825 3.847076 5.987691 47 H 6.780612 10.862446 14.484510 8.413461 9.693026 48 H 7.109487 9.856862 12.292991 6.111450 8.124523 6 7 8 9 10 6 N 0.000000 7 N 5.117143 0.000000 8 N 6.985448 2.255301 0.000000 9 N 7.603010 10.709711 12.825768 0.000000 10 C 3.191339 2.945068 4.383210 10.308466 0.000000 11 C 2.483723 4.438930 5.825954 10.025461 1.556543 12 C 3.572329 2.419652 3.596795 10.386043 1.549793 13 C 4.631521 3.311418 4.126092 11.733742 1.531782 14 C 3.005344 5.365014 6.865369 10.069599 2.546803 15 C 1.297598 4.891329 6.464362 8.861671 2.529229 16 C 5.501180 4.152578 4.298592 12.859242 2.570147 17 C 5.440908 3.591772 4.417975 12.085256 2.544955 18 C 1.375833 5.982723 7.793990 6.859194 4.382538 19 C 6.832302 5.042358 4.745492 14.146922 3.860725 20 C 6.783261 4.579071 4.853269 13.434522 3.840060 21 C 6.065798 2.199279 1.324151 12.361624 3.507397 22 C 2.314976 6.421015 7.943395 7.767967 4.753168 23 C 7.360891 5.195982 4.987027 14.384465 4.326822 24 C 2.449013 6.709632 8.678751 5.391733 5.485020 25 C 6.431037 1.323529 1.353620 11.833614 4.039423 26 C 3.734800 7.910077 9.799549 4.832238 6.781895 27 C 2.828085 6.496344 8.632567 4.832434 5.530870 28 C 4.870232 8.772200 10.743471 3.509839 7.876959 29 C 4.212194 7.516569 9.686466 3.509826 6.824481 30 C 5.063538 8.598817 10.694313 2.592084 7.898072 31 C 6.457917 9.733527 11.846378 1.163543 9.214318 32 H 3.327944 4.925363 5.933770 10.930038 2.141512 33 H 2.999842 2.717646 4.208980 9.419528 2.165631 34 H 4.023443 3.298858 3.917504 11.049452 2.202759 35 H 2.764534 5.292376 7.051555 9.269011 2.819162 36 H 4.039578 5.460252 6.747697 11.021776 2.763195 37 H 3.252103 6.374507 7.830296 10.137719 3.497066 38 H 3.752508 1.945035 4.033517 9.615867 1.929760 39 H 5.199228 3.495423 4.751189 11.358103 2.709278 40 H 7.576700 5.867574 5.275192 15.005603 4.724233 41 H 7.518931 5.168243 5.456399 13.820863 4.711612 42 H 6.403560 3.227070 2.154210 12.974049 3.908447 43 H 3.358866 7.255928 8.682904 7.738107 5.766269 44 H 7.142375 2.102567 2.149694 12.020619 4.873427 45 H 4.093894 8.330840 10.071932 5.636199 7.082150 46 H 2.452433 5.728808 7.918064 5.653341 4.739037 47 H 5.836990 9.733437 11.646346 3.491141 8.862285 48 H 4.845982 7.645389 9.864562 3.491056 7.149216 11 12 13 14 15 11 C 0.000000 12 C 2.547081 0.000000 13 C 2.520796 2.520276 0.000000 14 C 1.529715 3.905701 3.060789 0.000000 15 C 1.502820 2.892222 3.854956 2.489411 0.000000 16 C 3.162885 3.070300 1.395407 3.827331 4.486838 17 C 3.561110 3.635174 1.395886 3.611569 4.890717 18 C 3.665200 4.404502 5.861326 4.277699 2.217231 19 C 4.445653 4.370767 2.449864 4.851248 5.829252 20 C 4.740933 4.791931 2.440274 4.675168 6.152091 21 C 4.803916 2.523857 3.402276 5.991689 5.401267 22 C 3.912916 4.504100 6.154605 4.781095 2.437225 23 C 5.074395 5.062515 2.795178 5.183305 6.522178 24 C 4.924596 5.528266 6.982766 5.318091 3.578054 25 C 5.570274 3.465742 4.006618 6.469805 6.135905 26 C 6.154000 6.680724 8.288417 6.583147 4.722117 27 C 5.200811 5.763943 6.971576 5.365887 4.115874 28 C 7.344287 7.807624 9.382816 7.655827 5.970285 29 C 6.562430 7.036140 8.237037 6.632604 5.501389 30 C 7.522434 7.965265 9.363105 7.679975 6.298553 31 C 8.895591 9.288016 10.656883 8.983045 7.708738 32 H 1.094773 2.806404 2.638819 2.154706 2.114089 33 H 2.845046 1.092469 3.455606 4.188143 2.618078 34 H 2.745498 1.088791 2.860873 4.219349 3.077376 35 H 2.164014 4.187884 3.522103 1.090998 2.739960 36 H 2.169375 4.235405 2.686610 1.093193 3.442223 37 H 2.165084 4.704686 4.007865 1.093086 2.733387 38 H 3.225357 2.418293 2.703007 3.786250 3.728889 39 H 3.746315 3.881217 2.131191 3.615269 4.907603 40 H 5.161654 5.049972 3.426968 5.635907 6.479541 41 H 5.624167 5.704394 3.426536 5.380137 7.007196 42 H 4.969700 2.862400 3.711841 6.238610 5.568661 43 H 4.949652 5.364453 7.153436 5.830658 3.498195 44 H 6.419486 4.448490 4.798657 7.183263 6.978314 45 H 6.339649 6.867412 8.570095 6.883456 4.849133 46 H 4.547197 5.149329 6.111757 4.616115 3.709185 47 H 8.285582 8.719441 10.374901 8.627787 6.868238 48 H 7.027739 7.463844 8.476739 6.968010 6.135498 16 17 18 19 20 16 C 0.000000 17 C 2.374549 0.000000 18 C 6.620607 6.751793 0.000000 19 C 1.385831 2.786142 7.983715 0.000000 20 C 2.762048 1.392014 8.096812 2.428527 0.000000 21 C 3.440459 4.090249 6.840764 4.147800 4.709758 22 C 6.648723 7.243311 1.373378 8.011594 8.524036 23 C 2.370377 2.387620 8.613964 1.388694 1.387835 24 C 7.881091 7.709858 1.467735 9.232549 9.085685 25 C 4.603431 4.080363 7.279706 5.198663 4.728421 26 C 9.106799 9.076669 2.508189 10.473567 10.449537 27 C 8.053754 7.461024 2.478594 9.350800 8.835713 28 C 10.293196 10.057271 3.777468 11.649707 11.440170 29 C 9.370073 8.619738 3.758572 10.646848 9.980085 30 C 10.414433 9.856381 4.267151 11.731781 11.230973 31 C 11.754030 11.065226 5.695665 13.054439 12.426882 32 H 2.755075 3.857371 4.315321 3.989260 4.830692 33 H 4.123349 4.468654 3.613289 5.446773 5.718555 34 H 2.909016 4.160949 4.714459 4.188883 5.155692 35 H 4.550475 3.809623 4.075348 5.572161 4.968494 36 H 3.361580 2.986977 5.339859 4.148470 3.837541 37 H 4.552378 4.617197 4.323446 5.521557 5.573138 38 H 3.982406 2.865921 4.858594 5.029578 4.178407 39 H 3.355179 1.084343 6.524487 3.870434 2.149158 40 H 2.154280 3.869952 8.651703 1.083858 3.414819 41 H 3.846563 2.167046 8.857479 3.404513 1.084608 42 H 3.348755 4.591048 7.110470 3.981291 5.089954 43 H 7.567563 8.279165 2.219710 8.922200 9.548638 44 H 5.484185 4.605315 7.994972 5.958886 5.139736 45 H 9.245910 9.484299 2.740919 10.618164 10.833825 46 H 7.274990 6.488319 2.666116 8.525822 7.851131 47 H 11.234512 11.094410 4.655266 12.600859 12.476691 48 H 9.697395 8.689186 4.628207 10.915582 10.012037 21 22 23 24 25 21 C 0.000000 22 C 6.854413 0.000000 23 C 4.711988 8.835289 0.000000 24 C 7.860760 2.536322 9.745501 0.000000 25 C 2.089867 7.649896 5.229817 8.000568 0.000000 26 C 8.956868 3.029839 11.059241 1.403627 9.169810 27 C 7.983945 3.768226 9.670109 1.403630 7.769096 28 C 10.004004 4.411474 12.148405 2.425152 10.005138 29 C 9.139873 4.951297 10.892651 2.426027 8.733666 30 C 10.089338 5.212498 12.076055 2.799650 9.809434 31 C 11.324725 6.617336 13.335397 4.228190 10.895356 32 H 4.798036 4.233713 4.857400 5.688925 5.924711 33 H 3.247162 3.775495 6.101277 4.632028 3.889985 34 H 2.645720 4.498306 5.139416 5.982633 4.132614 35 H 6.304981 4.871661 5.719084 4.864335 6.452202 36 H 5.961934 5.803153 4.322809 6.375375 6.415634 37 H 6.876309 4.697635 5.948903 5.370322 7.496936 38 H 3.670978 5.579778 5.075815 5.536860 3.128993 39 H 4.554008 7.206702 3.374993 7.310152 4.102658 40 H 4.638369 8.530990 2.164104 9.965628 5.933455 41 H 5.519593 9.390242 2.146743 9.746216 5.203549 42 H 1.080768 6.923109 4.803606 8.248442 3.149761 43 H 7.584855 1.081203 9.808207 2.945837 8.443602 44 H 3.135219 8.478682 5.778423 8.579033 1.081219 45 H 9.135703 2.738511 11.322705 2.164573 9.573129 46 H 7.326009 4.029117 8.748919 2.148174 7.001949 47 H 10.886790 5.076501 13.148639 3.409849 10.947395 48 H 9.442281 5.892865 11.027610 3.411084 8.807271 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385724 2.792203 0.000000 29 C 2.793133 1.386304 2.430923 0.000000 30 C 2.411901 2.411149 1.403379 1.402436 0.000000 31 C 3.717239 3.717188 2.451730 2.451520 1.428540 32 H 6.810280 6.134510 8.076431 7.512874 8.386330 33 H 5.732407 4.912236 6.826472 6.151539 7.009229 34 H 7.025605 6.429162 8.245504 7.742068 8.564178 35 H 6.188034 4.661052 7.125934 5.841707 6.980034 36 H 7.661233 6.340544 8.715655 7.574609 8.680546 37 H 6.510341 5.573738 7.606873 6.818010 7.743725 38 H 6.875136 5.164439 7.722396 6.240530 7.449025 39 H 8.704227 6.881848 9.575628 7.946613 9.241735 40 H 11.150150 10.190910 12.375689 11.515005 12.545903 41 H 11.133169 9.364094 12.048018 10.426551 11.729463 42 H 9.279893 8.531983 10.408942 9.745840 10.623329 43 H 2.927462 4.311178 4.259341 5.312254 5.292566 44 H 9.750953 8.197201 10.477995 9.043290 10.156328 45 H 1.085278 3.406937 2.133534 3.878281 3.390354 46 H 3.396502 1.084712 3.876820 2.149130 3.398943 47 H 2.149303 3.877403 1.085228 3.413108 2.159986 48 H 3.878451 2.150575 3.413194 1.085338 2.158952 31 32 33 34 35 31 C 0.000000 32 H 9.785071 0.000000 33 H 8.324137 3.300724 0.000000 34 H 9.927141 2.577924 1.778461 0.000000 35 H 8.219280 3.061655 4.289966 4.727893 0.000000 36 H 9.955462 2.501119 4.743215 4.519865 1.775655 37 H 9.049573 2.483803 4.906053 4.855767 1.774296 38 H 8.614252 4.033245 2.566992 3.473972 3.487209 39 H 10.381480 4.310818 4.507699 4.621079 3.491430 40 H 13.895556 4.521057 6.125956 4.662317 6.452109 41 H 12.859563 5.809009 6.569862 6.159108 5.526056 42 H 11.906527 4.727223 3.640867 2.544185 6.712202 43 H 6.626575 5.172254 4.590940 5.263811 5.934377 44 H 11.147935 6.857789 4.779973 5.184232 7.047475 45 H 4.583067 6.842564 5.943810 7.048380 6.647877 46 H 4.597577 5.563252 4.414237 5.916983 3.817725 47 H 2.673756 8.957168 7.721258 9.091367 8.142051 48 H 2.673390 8.041730 6.638315 8.268258 6.066629 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822046 0.000000 39 H 3.134797 4.672951 2.394280 0.000000 40 H 4.960414 6.180216 6.006822 4.954214 0.000000 41 H 4.505768 6.274907 4.731275 2.501036 4.303225 42 H 6.195942 7.016322 4.496643 5.224624 4.235144 43 H 6.849141 5.674753 6.556765 8.261392 9.376345 44 H 7.091830 8.242672 3.647715 4.459249 6.724963 45 H 7.970212 6.712335 7.409708 9.223359 11.207274 46 H 5.513940 4.974393 4.243641 5.854373 9.416608 47 H 9.700538 8.515494 8.757871 10.637996 13.290535 48 H 7.822131 7.237568 6.325563 7.910736 11.840271 41 42 43 44 45 41 H 0.000000 42 H 5.989525 0.000000 43 H 10.433138 7.587759 0.000000 44 H 5.408648 4.166918 9.274910 0.000000 45 H 11.589789 9.338246 2.281067 10.236641 0.000000 46 H 8.334847 7.936669 4.777694 7.401529 4.298913 47 H 13.105156 11.247138 4.715998 11.429417 2.459396 48 H 10.352038 10.137316 6.332106 8.996585 4.963568 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484726 4.307734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865637 0.0628001 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1343265761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0800701317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000003 -0.000001 0.000003 Rot= 1.000000 0.000002 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2985 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001757 -0.000001763 0.000000776 2 9 0.000001395 -0.000001260 0.000002341 3 9 0.000002388 0.000001235 0.000003514 4 8 -0.000001193 0.000000486 0.000003268 5 7 0.000005117 -0.000002041 0.000003026 6 7 -0.000000407 -0.000000100 -0.000002747 7 7 -0.000002755 0.000000507 0.000004224 8 7 0.000000609 -0.000000423 0.000005453 9 7 0.000000922 0.000001857 -0.000004118 10 6 0.000001866 0.000002234 -0.000003501 11 6 -0.000000202 -0.000002646 0.000001768 12 6 -0.000001516 -0.000000614 0.000002398 13 6 -0.000000449 -0.000000949 0.000004377 14 6 -0.000000029 0.000001888 -0.000001894 15 6 0.000000023 -0.000000360 -0.000003727 16 6 -0.000001099 0.000000148 -0.000002167 17 6 -0.000001985 0.000000851 0.000000535 18 6 0.000001417 -0.000001178 -0.000001679 19 6 0.000002378 -0.000000246 0.000003494 20 6 0.000001253 0.000002072 0.000002068 21 6 -0.000003211 0.000000335 0.000002035 22 6 0.000000619 -0.000000989 -0.000002781 23 6 -0.000005868 -0.000000174 0.000001199 24 6 -0.000000035 0.000000167 -0.000001733 25 6 0.000000458 0.000001239 0.000001119 26 6 -0.000000231 -0.000001368 -0.000001976 27 6 0.000000192 0.000000517 -0.000002206 28 6 0.000002303 0.000000092 -0.000003330 29 6 -0.000001481 0.000001358 -0.000003339 30 6 -0.000000128 0.000000457 -0.000002418 31 6 -0.000003003 -0.000000062 -0.000002009 32 1 0.000000625 -0.000000699 -0.000001511 33 1 0.000000836 -0.000001175 0.000000729 34 1 0.000002115 -0.000000933 0.000001685 35 1 -0.000000735 0.000000758 -0.000001633 36 1 -0.000000520 0.000001127 -0.000000629 37 1 -0.000000260 0.000000486 -0.000001644 38 1 -0.000000570 -0.000000074 0.000001214 39 1 -0.000001434 0.000001563 0.000001034 40 1 -0.000000129 -0.000000664 0.000001556 41 1 -0.000001618 0.000001959 0.000002195 42 1 0.000002136 -0.000002459 0.000002995 43 1 0.000001020 -0.000002383 -0.000001944 44 1 -0.000000422 0.000000790 0.000004316 45 1 0.000001237 -0.000001182 -0.000003625 46 1 -0.000000812 0.000000799 -0.000001089 47 1 0.000000358 -0.000000724 -0.000003937 48 1 -0.000000929 0.000001541 -0.000001680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003189 RMS 0.000000575 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= -9.44D-10 DEPred=-8.75D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.25D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00289 0.00373 0.00519 0.00641 Eigenvalues --- 0.00787 0.01034 0.01306 0.01399 0.01520 Eigenvalues --- 0.01809 0.01852 0.01863 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02140 0.02165 0.02168 Eigenvalues --- 0.02178 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02233 0.02244 0.02252 0.02263 Eigenvalues --- 0.02431 0.02489 0.02528 0.02755 0.04082 Eigenvalues --- 0.04763 0.05014 0.05278 0.05581 0.05633 Eigenvalues --- 0.05658 0.05687 0.06020 0.06661 0.06736 Eigenvalues --- 0.07840 0.08075 0.08606 0.09209 0.12749 Eigenvalues --- 0.14785 0.15785 0.15952 0.15966 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16046 0.16099 0.16306 0.16372 0.17161 Eigenvalues --- 0.17428 0.19302 0.20492 0.22030 0.22364 Eigenvalues --- 0.22734 0.23262 0.23349 0.23978 0.24059 Eigenvalues --- 0.24398 0.24651 0.24845 0.25001 0.25009 Eigenvalues --- 0.25179 0.25332 0.25859 0.26193 0.27411 Eigenvalues --- 0.27850 0.28903 0.29641 0.31088 0.31978 Eigenvalues --- 0.32523 0.33495 0.34043 0.34290 0.34452 Eigenvalues --- 0.34474 0.34605 0.34711 0.34855 0.35342 Eigenvalues --- 0.35344 0.35389 0.35424 0.35492 0.35540 Eigenvalues --- 0.35590 0.35887 0.35923 0.36085 0.36299 Eigenvalues --- 0.36985 0.41135 0.41548 0.42280 0.42755 Eigenvalues --- 0.42918 0.43730 0.44862 0.45423 0.46286 Eigenvalues --- 0.46527 0.46976 0.47397 0.47532 0.47728 Eigenvalues --- 0.48283 0.49218 0.49454 0.51453 0.52055 Eigenvalues --- 0.53020 0.53878 0.55319 0.56296 0.60891 Eigenvalues --- 0.64578 0.65120 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.88309548D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42292871D-03 Quartic linear search produced a step of 0.13516. Iteration 1 RMS(Cart)= 0.00005261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 -0.00000 0.00000 0.00000 3.30541 R2 3.23616 -0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00001 -0.00001 2.53745 R5 2.66301 -0.00000 -0.00000 -0.00001 -0.00001 2.66300 R6 1.84561 -0.00000 -0.00000 -0.00000 -0.00000 1.84561 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00001 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45211 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92868 0.00000 0.00000 0.00001 0.00001 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 0.00000 -0.00000 -0.00000 2.83992 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63694 -0.00000 0.00000 -0.00000 0.00000 2.63694 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63053 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 -0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 -0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00001 0.00001 2.09167 A4 1.91269 -0.00000 -0.00000 -0.00001 -0.00001 1.91269 A5 2.26707 0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 -0.00000 0.00001 0.00001 1.79112 A8 1.79067 0.00000 -0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A11 1.93592 0.00000 -0.00000 0.00000 0.00000 1.93592 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90968 -0.00000 0.00000 -0.00001 -0.00001 1.90967 A14 1.91532 0.00000 -0.00000 0.00001 0.00001 1.91532 A15 1.94109 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94629 -0.00000 0.00000 -0.00001 -0.00001 1.94628 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 -0.00000 -0.00000 -0.00000 1.92592 A19 1.90675 -0.00000 -0.00000 0.00000 0.00000 1.90676 A20 1.88354 0.00000 -0.00000 0.00001 0.00001 1.88354 A21 1.91742 0.00000 -0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88249 0.00000 0.00000 0.00000 0.00001 1.88250 A24 1.89996 -0.00000 -0.00000 -0.00001 -0.00001 1.89996 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95497 A26 1.90662 -0.00000 0.00000 -0.00001 -0.00001 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A29 2.03463 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00001 1.92339 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92271 -0.00000 -0.00000 -0.00001 -0.00001 1.92270 A33 1.89843 -0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 0.00000 2.12104 A38 2.17842 0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 -0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A45 2.00215 -0.00000 0.00000 -0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11124 0.00000 0.00000 0.00001 0.00001 2.11124 A50 2.12340 -0.00000 -0.00000 -0.00001 -0.00001 2.12339 A51 2.06625 0.00000 -0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A54 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14141 -0.00000 -0.00000 -0.00001 -0.00001 2.14140 A56 2.21511 0.00000 -0.00000 0.00001 0.00001 2.21512 A57 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92151 A58 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25277 A60 2.06871 0.00000 -0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 -0.00000 0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 -0.00000 0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 0.00000 -0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A72 2.10862 0.00000 -0.00000 -0.00000 -0.00000 2.10862 A73 2.07379 -0.00000 -0.00000 -0.00000 -0.00000 2.07379 A74 2.10077 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08931 A76 2.10121 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 -0.00000 0.00000 0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A79 2.10230 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 0.00000 2.09218 A81 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09409 A84 3.14166 -0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12663 0.00000 -0.00000 0.00001 0.00001 -3.12661 D3 -0.00432 -0.00000 -0.00000 -0.00000 -0.00001 -0.00432 D4 3.12623 0.00000 0.00000 0.00000 0.00000 3.12624 D5 -2.85323 -0.00000 -0.00001 -0.00002 -0.00003 -2.85326 D6 -0.76864 -0.00000 -0.00001 -0.00002 -0.00003 -0.76867 D7 1.34108 0.00000 -0.00001 -0.00001 -0.00002 1.34106 D8 3.00627 0.00000 -0.00001 -0.00002 -0.00003 3.00625 D9 0.01307 0.00000 -0.00000 0.00001 0.00001 0.01308 D10 -1.01150 0.00000 0.00000 -0.00001 -0.00001 -1.01151 D11 1.06854 -0.00000 0.00000 -0.00002 -0.00002 1.06852 D12 3.13634 -0.00000 0.00000 -0.00002 -0.00002 3.13632 D13 1.94754 -0.00000 -0.00001 -0.00005 -0.00006 1.94748 D14 -2.25561 -0.00000 -0.00001 -0.00006 -0.00007 -2.25567 D15 -0.18781 -0.00000 -0.00001 -0.00006 -0.00007 -0.18788 D16 -0.02031 -0.00000 0.00000 -0.00002 -0.00002 -0.02033 D17 3.12999 -0.00000 0.00000 -0.00000 -0.00000 3.12999 D18 -2.99397 -0.00000 0.00001 0.00001 0.00002 -2.99395 D19 0.15633 0.00000 0.00001 0.00003 0.00004 0.15637 D20 -0.00437 -0.00000 -0.00000 0.00001 0.00000 -0.00436 D21 3.12701 -0.00000 0.00000 -0.00001 -0.00001 3.12700 D22 0.00093 -0.00000 0.00000 -0.00001 -0.00001 0.00092 D23 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D24 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D25 3.13256 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D26 0.01764 0.00000 -0.00000 0.00002 0.00002 0.01766 D27 -3.13312 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.14084 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 0.00000 0.00000 -0.00594 D85 0.00293 0.00000 0.00000 0.00001 0.00001 0.00294 D86 -3.12645 0.00000 -0.00000 -0.00000 -0.00000 -3.12645 D87 3.13054 0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 -0.00000 -0.00001 -0.00001 0.00114 D89 -2.96796 -0.00000 -0.00000 -0.00002 -0.00002 -2.96798 D90 0.17566 -0.00000 -0.00000 -0.00002 -0.00002 0.17564 D91 0.18815 0.00000 -0.00000 -0.00001 -0.00001 0.18814 D92 -2.95142 -0.00000 -0.00000 -0.00001 -0.00002 -2.95143 D93 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 -0.00000 0.00000 0.00000 -0.00252 D99 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13176 -0.00000 -0.00000 -0.00000 -0.00000 -3.13176 D102 0.02238 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 -0.00000 0.00000 0.00000 0.00781 D104 -3.12123 0.00000 -0.00000 0.00000 0.00000 -3.12123 D105 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D106 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D107 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D116 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13432 -0.00000 -0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.913272D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632479 2.627205 2 9 0 -3.562707 -1.019360 1.751048 3 9 0 -6.953538 -0.906417 -1.481322 4 8 0 -0.769924 0.276055 -1.203172 5 7 0 -2.139393 1.986224 0.764256 6 7 0 1.556478 -1.068175 0.257572 7 7 0 -1.855677 2.696777 -0.349028 8 7 0 -3.726902 3.486273 0.631577 9 7 0 8.614072 0.927017 -1.746248 10 6 0 -1.497956 -0.215996 -0.101491 11 6 0 -0.872983 -1.582283 0.305326 12 6 0 -1.382436 0.793781 1.068497 13 6 0 -2.971780 -0.418682 -0.466351 14 6 0 -0.802262 -2.536075 -0.888535 15 6 0 0.489469 -1.405574 0.914394 16 6 0 -3.934365 -0.804095 0.467485 17 6 0 -3.417774 -0.207657 -1.772130 18 6 0 2.656118 -0.963956 1.077845 19 6 0 -5.274473 -0.974675 0.158397 20 6 0 -4.752289 -0.367620 -2.134321 21 6 0 -3.261539 2.458955 1.325428 22 6 0 2.412122 -1.233275 2.402270 23 6 0 -5.660271 -0.748740 -1.156362 24 6 0 3.943290 -0.572077 0.491440 25 6 0 -2.836507 3.584771 -0.383206 26 6 0 5.139757 -0.644811 1.221746 27 6 0 3.983290 -0.109621 -0.833217 28 6 0 6.342725 -0.258798 0.652455 29 6 0 5.180863 0.277552 -1.414381 30 6 0 6.368226 0.205909 -0.671506 31 6 0 7.605992 0.603165 -1.263827 32 1 0 -1.530819 -2.008708 1.069486 33 1 0 -0.332016 1.063896 1.199434 34 1 0 -1.766332 0.383451 2.001083 35 1 0 -0.133951 -2.135140 -1.652007 36 1 0 -1.794062 -2.674844 -1.326880 37 1 0 -0.424330 -3.511033 -0.570003 38 1 0 -0.985774 1.225641 -1.277632 39 1 0 -2.686418 0.084199 -2.517609 40 1 0 -5.988683 -1.270714 0.918011 41 1 0 -5.088680 -0.201852 -3.152033 42 1 0 -3.687720 2.036143 2.224127 43 1 0 3.095444 -1.208918 3.239813 44 1 0 -2.900846 4.328205 -1.165637 45 1 0 5.137315 -1.016873 2.241251 46 1 0 3.057911 -0.056402 -1.396637 47 1 0 7.264285 -0.319403 1.222345 48 1 0 5.204583 0.637055 -2.438175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771410 4.686012 0.000000 4 O 4.545466 4.266749 6.301801 0.000000 5 N 4.998402 3.468879 6.048635 2.944638 0.000000 6 N 2.562167 5.332814 8.687364 3.058247 4.821364 7 N 5.869665 4.597167 6.344548 2.787170 1.350845 8 N 7.094712 4.645525 5.845619 4.734503 2.188135 9 N 9.345169 12.817699 15.677441 9.422212 11.093312 10 C 3.815741 2.887991 5.669568 1.409200 2.451680 11 C 2.840248 3.105094 6.373544 2.395748 3.814270 12 C 3.593768 2.916666 6.358415 2.409085 1.444807 13 C 4.998496 2.372102 4.137928 2.423579 2.826807 14 C 3.952723 4.109486 6.391039 2.829862 4.997083 15 C 1.749147 4.155632 7.834984 2.982956 4.293920 16 C 5.235172 1.353515 3.594958 3.737847 3.331048 17 C 6.233401 3.618377 3.615863 2.751145 3.588959 18 C 2.536709 6.255402 9.944755 4.298655 5.639045 19 C 6.554957 2.338520 2.347892 4.869205 4.354620 20 C 7.394596 4.115333 2.358433 4.140120 4.557363 21 C 5.884200 3.517177 5.730134 4.167376 1.340747 22 C 1.712502 6.014020 10.144196 5.040109 5.810728 23 C 7.506179 3.595281 1.342759 4.996788 4.854419 24 C 3.975696 7.624084 11.079009 5.079904 6.604420 25 C 7.016549 5.126444 6.190847 3.986315 2.087579 26 C 4.702661 8.726587 12.394467 6.453879 7.753559 27 C 4.966884 8.027958 10.984950 4.783164 6.665713 28 C 6.077043 9.995146 13.481952 7.370156 8.774905 29 C 6.285574 9.388926 12.192209 5.954534 7.826376 30 C 6.759456 10.295314 13.392628 7.158267 8.809684 31 C 8.183986 11.681691 14.639197 8.382521 10.049802 32 H 2.797380 2.360488 6.093238 3.311204 4.052531 33 H 3.241291 3.883504 7.410341 2.566120 2.075255 34 H 3.293747 2.292893 6.379500 3.357322 2.058592 35 H 4.400813 4.958035 6.931498 2.533728 5.181290 36 H 4.822351 3.916934 5.456316 3.126014 5.120318 37 H 3.893408 4.630887 7.088377 3.855174 5.911135 38 H 5.145049 4.566565 6.340455 0.976652 2.465488 39 H 6.427138 4.495237 4.501503 2.331845 3.832437 40 H 6.973146 2.577303 2.611600 5.841863 5.044633 41 H 8.347302 5.199722 2.601035 4.762153 5.368732 42 H 5.781160 3.094436 5.749312 4.832993 2.128622 43 H 2.449361 6.825198 11.106875 6.073412 6.613686 44 H 7.958159 6.127117 6.627612 4.578445 3.128765 45 H 4.435175 8.713821 12.651422 6.959252 8.009406 46 H 4.893490 7.393767 10.047826 3.847113 5.987800 47 H 6.780613 10.862468 14.484505 8.413454 9.693035 48 H 7.109491 9.856910 12.292998 6.111488 8.124642 6 7 8 9 10 6 N 0.000000 7 N 5.117190 0.000000 8 N 6.985484 2.255299 0.000000 9 N 7.603007 10.709805 12.825891 0.000000 10 C 3.191348 2.945078 4.383194 10.308483 0.000000 11 C 2.483721 4.438944 5.825938 10.025456 1.556544 12 C 3.572352 2.419655 3.596795 10.386083 1.549796 13 C 4.631526 3.311425 4.126055 11.733756 1.531784 14 C 3.005320 5.365025 6.865344 10.069560 2.546801 15 C 1.297598 4.891342 6.464359 8.861669 2.529224 16 C 5.501196 4.152559 4.298514 12.859263 2.570153 17 C 5.440898 3.591811 4.417974 12.085259 2.544957 18 C 1.375834 5.982744 7.794013 6.859190 4.382534 19 C 6.832311 5.042342 4.745412 14.146936 3.860728 20 C 6.783250 4.579101 4.853257 13.434519 3.840062 21 C 6.065827 2.199276 1.324150 12.361722 3.507377 22 C 2.314976 6.420986 7.943368 7.767963 4.753145 23 C 7.360891 5.195991 4.986982 14.384471 4.326828 24 C 2.449016 6.709680 8.678806 5.391729 5.485026 25 C 6.431083 1.323529 1.353621 11.833736 4.039420 26 C 3.734803 7.910097 9.799581 4.832235 6.781893 27 C 2.828085 6.496448 8.632678 4.832431 5.530894 28 C 4.870235 8.772240 10.743527 3.509836 7.876963 29 C 4.212193 7.516682 9.686594 3.509825 6.824506 30 C 5.063536 8.598895 10.694411 2.592082 7.898085 31 C 6.457914 9.733615 11.846492 1.163544 9.214332 32 H 3.327943 4.925373 5.933748 10.930034 2.141514 33 H 2.999874 2.717642 4.208993 9.419568 2.165629 34 H 4.023446 3.298861 3.917510 11.049468 2.202767 35 H 2.764499 5.292402 7.051549 9.268959 2.819170 36 H 4.039553 5.460247 6.747651 11.021730 2.763184 37 H 3.252081 6.374518 7.830266 10.137680 3.497062 38 H 3.752532 1.945065 4.033524 9.615916 1.929755 39 H 5.199208 3.495488 4.751220 11.358099 2.709278 40 H 7.576719 5.867548 5.275095 15.005625 4.724241 41 H 7.518912 5.168287 5.456410 13.820854 4.711614 42 H 6.403573 3.227065 2.154212 12.974133 3.908414 43 H 3.358867 7.255883 8.682864 7.738105 5.766241 44 H 7.142422 2.102567 2.149697 12.020755 4.873426 45 H 4.093899 8.330827 10.071927 5.636195 7.082137 46 H 2.452426 5.728946 7.918200 5.653341 4.739071 47 H 5.836994 9.733460 11.646388 3.491136 8.862285 48 H 4.845981 7.645538 9.864727 3.491054 7.149253 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520794 2.520286 0.000000 14 C 1.529715 3.905704 3.060785 0.000000 15 C 1.502819 2.892220 3.854952 2.489409 0.000000 16 C 3.162899 3.070304 1.395407 3.827351 4.486849 17 C 3.561093 3.635196 1.395887 3.611534 4.890702 18 C 3.665197 4.404503 5.861323 4.277687 2.217231 19 C 4.445660 4.370775 2.449864 4.851259 5.829257 20 C 4.740918 4.791953 2.440275 4.675136 6.152076 21 C 4.803896 2.523856 3.402239 5.991662 5.401259 22 C 3.912914 4.504062 6.154588 4.781104 2.437223 23 C 5.074392 5.062534 2.795181 5.183296 6.522175 24 C 4.924595 5.528283 6.982771 5.318071 3.578056 25 C 5.570273 3.465745 4.006600 6.469797 6.135912 26 C 6.154000 6.680721 8.288416 6.583142 4.722119 27 C 5.200808 5.763997 6.971593 5.365841 4.115874 28 C 7.344287 7.807633 9.382820 7.655814 5.970286 29 C 6.562425 7.036197 8.237056 6.632555 5.501389 30 C 7.522429 7.965298 9.363115 7.679940 6.298551 31 C 8.895586 9.288052 10.656895 8.983007 7.708734 32 H 1.094772 2.806415 2.638815 2.154706 2.114092 33 H 2.845055 1.092469 3.455609 4.188143 2.618085 34 H 2.745501 1.088790 2.860901 4.219355 3.077360 35 H 2.164018 4.187892 3.522113 1.090998 2.739951 36 H 2.169371 4.235402 2.686596 1.093192 3.442218 37 H 2.165079 4.704686 4.007852 1.093086 2.733390 38 H 3.225355 2.418298 2.702997 3.786236 3.728889 39 H 3.746288 3.881242 2.131192 3.615213 4.907578 40 H 5.161671 5.049981 3.426970 5.635931 6.479557 41 H 5.624146 5.704420 3.426538 5.380093 7.007176 42 H 4.969663 2.862390 3.711793 6.238567 5.568638 43 H 4.949649 5.364404 7.153414 5.830670 3.498193 44 H 6.419489 4.448492 4.798643 7.183258 6.978323 45 H 6.339651 6.867384 8.570086 6.883466 4.849135 46 H 4.547188 5.149406 6.111780 4.616046 3.709181 47 H 8.285585 8.719439 10.374901 8.627782 6.868240 48 H 7.027736 7.463922 8.476768 6.967950 6.135499 16 17 18 19 20 16 C 0.000000 17 C 2.374548 0.000000 18 C 6.620617 6.751779 0.000000 19 C 1.385829 2.786141 7.983720 0.000000 20 C 2.762047 1.392013 8.096798 2.428528 0.000000 21 C 3.440387 4.090245 6.840781 4.147733 4.709748 22 C 6.648721 7.243286 1.373378 8.011591 8.524014 23 C 2.370379 2.387621 8.613962 1.388696 1.387836 24 C 7.881107 7.709852 1.467737 9.232559 9.085677 25 C 4.603380 4.080379 7.279733 5.198612 4.728427 26 C 9.106809 9.076659 2.508191 10.473572 10.449526 27 C 8.053780 7.461026 2.478595 9.350818 8.835710 28 C 10.293209 10.057265 3.777469 11.649716 11.440162 29 C 9.370099 8.619743 3.758572 10.646866 9.980084 30 C 10.414451 9.856380 4.267149 11.731793 11.230968 31 C 11.754049 11.065226 5.695661 13.054451 12.426879 32 H 2.755092 3.857352 4.315324 3.989267 4.830675 33 H 4.123356 4.468663 3.613297 5.446781 5.718565 34 H 2.909047 4.160987 4.714440 4.188920 5.155736 35 H 4.550502 3.809608 4.075322 5.572181 4.968481 36 H 3.361598 2.986921 5.339845 4.148480 3.837493 37 H 4.552388 4.617153 4.323444 5.521554 5.573093 38 H 3.982392 2.865920 4.858600 5.029563 4.178401 39 H 3.355178 1.084343 6.524463 3.870433 2.149157 40 H 2.154282 3.869951 8.651719 1.083859 3.414818 41 H 3.846563 2.167046 8.857458 3.404514 1.084608 42 H 3.348668 4.591033 7.110474 3.981213 5.089937 43 H 7.567556 8.279137 2.219711 8.922192 9.548614 44 H 5.484137 4.605334 7.995001 5.958835 5.139744 45 H 9.245913 9.484282 2.740922 10.618163 10.833810 46 H 7.275020 6.488326 2.666112 8.525842 7.851132 47 H 11.234522 11.094402 4.655268 12.600865 12.476681 48 H 9.697430 8.689200 4.628208 10.915607 10.012043 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711954 8.835280 0.000000 24 C 7.860805 2.536322 9.745504 0.000000 25 C 2.089867 7.649872 5.229793 8.000627 0.000000 26 C 8.956891 3.029838 11.059241 1.403628 9.169843 27 C 7.984039 3.768228 9.670117 1.403632 7.769213 28 C 10.004048 4.411473 12.148407 2.425152 10.005194 29 C 9.139980 4.951297 10.892660 2.426027 8.733798 30 C 10.089418 5.212495 12.076059 2.799647 9.809533 31 C 11.324816 6.617331 13.335402 4.228185 10.895470 32 H 4.798012 4.233721 4.857396 5.688929 5.924706 33 H 3.247179 3.775460 6.101290 4.632051 3.889991 34 H 2.645727 4.498248 5.139463 5.982628 4.132621 35 H 6.304970 4.871654 5.719089 4.864301 6.452213 36 H 5.961889 5.803159 4.322792 6.375352 6.415605 37 H 6.876276 4.697664 5.948879 5.370310 7.496927 38 H 3.670980 5.579753 5.075806 5.536883 3.129010 39 H 4.554028 7.206667 3.374994 7.310137 4.102707 40 H 4.638290 8.531000 2.164101 9.965648 5.933390 41 H 5.519601 9.390215 2.146743 9.746201 5.203576 42 H 1.080768 6.923070 4.803566 8.248474 3.149761 43 H 7.584814 1.081203 9.808194 2.945838 8.443564 44 H 3.135220 8.478659 5.778399 8.579095 1.081218 45 H 9.135692 2.738509 11.322700 2.164574 9.573126 46 H 7.326126 4.029115 8.748930 2.148173 7.002096 47 H 10.886821 5.076501 13.148640 3.409849 10.947436 48 H 9.442418 5.892867 11.027626 3.411086 8.807443 26 27 28 29 30 26 C 0.000000 27 C 2.417999 0.000000 28 C 1.385724 2.792206 0.000000 29 C 2.793136 1.386303 2.430928 0.000000 30 C 2.411900 2.411147 1.403380 1.402437 0.000000 31 C 3.717235 3.717185 2.451726 2.451519 1.428538 32 H 6.810285 6.134509 8.076434 7.512872 8.386328 33 H 5.732406 4.912298 6.826483 6.151601 7.009265 34 H 7.025579 6.429194 8.245489 7.742101 8.564187 35 H 6.188015 4.660989 7.125907 5.841643 6.979986 36 H 7.661225 6.340494 8.715638 7.574554 8.680507 37 H 6.510350 5.573688 7.606870 6.817956 7.743693 38 H 6.875145 5.164497 7.722416 6.240592 7.449065 39 H 8.704209 6.881842 9.575614 7.946609 9.241726 40 H 11.150166 10.190937 12.375707 11.515031 12.545924 41 H 11.133152 9.364083 12.048004 10.426541 11.729449 42 H 9.279905 8.532060 10.408974 9.745930 10.623394 43 H 2.927460 4.311183 4.259340 5.312258 5.292566 44 H 9.750989 8.197325 10.478057 9.043433 10.156436 45 H 1.085277 3.406940 2.133533 3.878283 3.390353 46 H 3.396504 1.084712 3.876822 2.149131 3.398942 47 H 2.149304 3.877405 1.085227 3.413111 2.159986 48 H 3.878454 2.150575 3.413198 1.085338 2.158952 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324176 3.300744 0.000000 34 H 9.927154 2.577938 1.778458 0.000000 35 H 8.219229 3.061657 4.289963 4.727900 0.000000 36 H 9.955417 2.501120 4.743208 4.519875 1.775656 37 H 9.049535 2.483791 4.906058 4.855765 1.774297 38 H 8.614298 4.033243 2.566986 3.473979 3.487207 39 H 10.381474 4.310791 4.507707 4.621114 3.491392 40 H 13.895577 4.521077 6.125969 4.662355 6.452140 41 H 12.859552 5.808986 6.569873 6.159154 5.526031 42 H 11.906603 4.727181 3.640881 2.544184 6.712175 43 H 6.626572 5.172262 4.590895 5.263740 5.934373 44 H 11.148059 6.857785 4.779976 5.184239 7.047489 45 H 4.583063 6.842571 5.943783 7.048328 6.647874 46 H 4.597577 5.563245 4.414324 5.917035 3.817637 47 H 2.673751 8.957173 7.721258 9.091341 8.142032 48 H 2.673389 8.041728 6.638397 8.268313 6.066554 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983659 4.822037 0.000000 39 H 3.134718 4.672890 2.394289 0.000000 40 H 4.960440 6.180230 6.006807 4.954213 0.000000 41 H 4.505705 6.274847 4.731273 2.501036 4.303223 42 H 6.195885 7.016269 4.496637 5.224629 4.235053 43 H 6.849152 5.674790 6.556732 8.261355 9.376351 44 H 7.091803 8.242667 3.647732 4.459304 6.724896 45 H 7.970220 6.712368 7.409699 9.223335 11.207285 46 H 5.513868 4.974314 4.243724 5.854371 9.416635 47 H 9.700530 8.515504 8.757883 10.637981 13.290552 48 H 7.822064 7.237497 6.325648 7.910743 11.840303 41 42 43 44 45 41 H 0.000000 42 H 5.989525 0.000000 43 H 10.433109 7.587711 0.000000 44 H 5.408679 4.166920 9.274871 0.000000 45 H 11.589769 9.338225 2.281062 10.236639 0.000000 46 H 8.334837 7.936764 4.777695 7.401685 4.298913 47 H 13.105141 11.247158 4.715999 11.429462 2.459397 48 H 10.352034 10.137434 6.332111 8.996773 4.963571 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484731 4.307736 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865664 0.0627996 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351651907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809084996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000003 0.000003 0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3421 3130. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2447 949. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002084 -0.000001621 -0.000000269 2 9 0.000001541 -0.000001131 0.000001317 3 9 -0.000000352 0.000001024 0.000002708 4 8 -0.000001225 0.000001421 0.000001685 5 7 -0.000000325 0.000000419 0.000001312 6 7 -0.000000481 -0.000000811 -0.000001729 7 7 -0.000000225 -0.000000100 0.000002703 8 7 -0.000000718 -0.000001275 0.000004690 9 7 -0.000000407 0.000001290 -0.000003412 10 6 -0.000000391 0.000001069 -0.000000683 11 6 0.000000465 -0.000001424 0.000000040 12 6 -0.000000451 -0.000001306 0.000000915 13 6 -0.000000150 -0.000000006 0.000003040 14 6 -0.000000342 0.000001533 -0.000001036 15 6 0.000000267 -0.000000185 -0.000003187 16 6 0.000001147 0.000000171 -0.000000241 17 6 -0.000000752 0.000001133 0.000001697 18 6 0.000002114 0.000000186 -0.000001058 19 6 -0.000000578 -0.000000175 0.000001227 20 6 -0.000000310 0.000001506 0.000001742 21 6 0.000000164 -0.000000116 0.000004054 22 6 0.000000696 -0.000001691 -0.000002636 23 6 -0.000001426 0.000000107 0.000003144 24 6 -0.000000508 -0.000000453 -0.000002488 25 6 0.000002028 -0.000000522 0.000003136 26 6 -0.000000582 -0.000000928 -0.000002959 27 6 -0.000000289 -0.000000056 -0.000000095 28 6 0.000001185 0.000000244 -0.000004328 29 6 -0.000000454 0.000001328 -0.000002864 30 6 -0.000000359 0.000000076 -0.000001806 31 6 -0.000000655 0.000001022 -0.000003507 32 1 0.000000180 -0.000000791 -0.000000616 33 1 0.000000793 -0.000000951 0.000000700 34 1 0.000001274 -0.000001042 0.000001479 35 1 -0.000000922 0.000000844 -0.000001292 36 1 -0.000000722 0.000000791 -0.000001046 37 1 -0.000000091 0.000000102 -0.000002094 38 1 -0.000000329 0.000000526 0.000001162 39 1 -0.000001438 0.000001674 0.000001060 40 1 0.000000513 -0.000000641 0.000001879 41 1 -0.000001373 0.000001989 0.000002461 42 1 0.000001224 -0.000002128 0.000003182 43 1 0.000001215 -0.000002285 -0.000002166 44 1 -0.000000719 0.000000779 0.000004299 45 1 0.000001149 -0.000001386 -0.000003134 46 1 -0.000000957 0.000000943 -0.000001509 47 1 0.000000430 -0.000000701 -0.000003839 48 1 -0.000000937 0.000001550 -0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004690 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001746 RMS 0.000000385 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.90D-10 DEPred=-2.91D-10 R= 6.52D-01 Trust test= 6.52D-01 RLast= 2.24D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00294 0.00369 0.00409 0.00644 Eigenvalues --- 0.00770 0.01033 0.01294 0.01397 0.01524 Eigenvalues --- 0.01810 0.01863 0.01895 0.02049 0.02060 Eigenvalues --- 0.02121 0.02128 0.02151 0.02165 0.02167 Eigenvalues --- 0.02177 0.02182 0.02197 0.02199 0.02202 Eigenvalues --- 0.02223 0.02232 0.02244 0.02253 0.02264 Eigenvalues --- 0.02431 0.02486 0.02518 0.02780 0.04066 Eigenvalues --- 0.04867 0.05072 0.05164 0.05578 0.05627 Eigenvalues --- 0.05677 0.05711 0.06027 0.06684 0.06778 Eigenvalues --- 0.07840 0.08115 0.08610 0.09214 0.12664 Eigenvalues --- 0.14813 0.15387 0.15879 0.15960 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16051 0.16098 0.16241 0.16394 0.17043 Eigenvalues --- 0.17421 0.19290 0.20466 0.22017 0.22291 Eigenvalues --- 0.22736 0.22898 0.23423 0.23937 0.24143 Eigenvalues --- 0.24364 0.24615 0.24904 0.25006 0.25051 Eigenvalues --- 0.25216 0.25545 0.25931 0.26311 0.27562 Eigenvalues --- 0.27954 0.28695 0.29650 0.31173 0.32090 Eigenvalues --- 0.32859 0.33564 0.34263 0.34451 0.34461 Eigenvalues --- 0.34569 0.34688 0.34863 0.35193 0.35344 Eigenvalues --- 0.35346 0.35390 0.35422 0.35497 0.35560 Eigenvalues --- 0.35630 0.35890 0.35934 0.36194 0.36275 Eigenvalues --- 0.37378 0.41264 0.41573 0.42235 0.42396 Eigenvalues --- 0.42900 0.44222 0.44839 0.45348 0.46262 Eigenvalues --- 0.46528 0.46914 0.47399 0.47533 0.47901 Eigenvalues --- 0.48890 0.49382 0.49540 0.52045 0.52475 Eigenvalues --- 0.53570 0.54798 0.55480 0.56789 0.63157 Eigenvalues --- 0.64739 0.65450 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.51510692D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49750268D-03 Quartic linear search produced a step of 0.52385. Iteration 1 RMS(Cart)= 0.00010654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30541 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00001 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00001 2.66300 R6 1.84561 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00001 2.53365 R10 2.45211 -0.00000 0.00000 0.00000 0.00000 2.45211 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92869 -0.00000 0.00000 -0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 0.00000 -0.00000 2.83992 R21 2.06882 0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05751 R24 2.63694 -0.00000 0.00000 -0.00000 -0.00000 2.63694 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04820 -0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 0.00000 2.65248 R42 2.04321 0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 -0.00000 0.00000 -0.00000 2.61973 R46 2.04981 0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56210 0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85972 0.00000 -0.00000 0.00000 0.00000 1.85972 A3 2.09167 -0.00000 0.00000 -0.00001 -0.00000 2.09166 A4 1.91269 0.00000 -0.00000 0.00001 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00001 -0.00001 2.26706 A6 1.95534 -0.00000 -0.00000 0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00001 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90094 -0.00000 -0.00000 -0.00001 -0.00001 1.90093 A11 1.93592 0.00000 0.00000 0.00000 0.00001 1.93593 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90967 -0.00000 -0.00000 -0.00000 -0.00001 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91533 A15 1.94108 -0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92592 0.00000 -0.00000 0.00000 -0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A20 1.88354 0.00000 0.00000 0.00000 0.00001 1.88355 A21 1.91742 -0.00000 0.00000 -0.00001 -0.00001 1.91741 A22 1.90173 0.00000 -0.00000 0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00001 1.88250 A24 1.89996 0.00000 -0.00000 -0.00001 -0.00001 1.89995 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95498 A26 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 0.00000 2.14226 A28 2.10625 0.00000 -0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92340 A31 1.92852 0.00000 -0.00000 0.00000 -0.00000 1.92852 A32 1.92270 0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 0.00000 1.89368 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 0.00000 -0.00000 0.00000 -0.00000 2.17842 A39 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 -0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 0.00000 2.13215 A43 2.05817 0.00000 -0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09285 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 0.00000 2.07482 A47 2.20614 0.00000 -0.00000 0.00000 -0.00000 2.20614 A48 2.04855 -0.00000 0.00000 -0.00000 0.00000 2.04855 A49 2.11124 0.00000 0.00000 0.00000 0.00001 2.11125 A50 2.12339 0.00000 -0.00000 -0.00000 -0.00001 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09469 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 -0.00001 -0.00000 -0.00001 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00001 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 -0.00000 -0.00000 -0.00001 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25278 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 -0.00000 -0.00000 2.12947 A63 2.12449 0.00000 -0.00000 0.00000 0.00000 2.12449 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12247 0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A72 2.10862 0.00000 -0.00000 0.00000 0.00000 2.10862 A73 2.07379 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 -0.00000 0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 0.00000 2.09585 A82 2.09324 0.00000 -0.00000 -0.00000 -0.00000 2.09324 A83 2.09409 0.00000 -0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00512 D2 -3.12661 0.00000 0.00001 0.00000 0.00001 -3.12660 D3 -0.00432 0.00000 -0.00000 0.00001 0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 -0.00000 -0.00001 -0.00002 -0.00003 -2.85329 D6 -0.76867 0.00000 -0.00002 -0.00002 -0.00003 -0.76870 D7 1.34106 0.00000 -0.00001 -0.00002 -0.00003 1.34104 D8 3.00625 -0.00000 -0.00001 -0.00004 -0.00005 3.00619 D9 0.01308 0.00000 0.00001 0.00000 0.00001 0.01309 D10 -1.01151 0.00000 -0.00000 -0.00001 -0.00002 -1.01152 D11 1.06852 -0.00000 -0.00001 -0.00002 -0.00003 1.06849 D12 3.13632 -0.00000 -0.00001 -0.00002 -0.00003 3.13628 D13 1.94748 0.00000 -0.00003 -0.00006 -0.00010 1.94739 D14 -2.25567 -0.00000 -0.00004 -0.00008 -0.00011 -2.25579 D15 -0.18788 -0.00000 -0.00004 -0.00007 -0.00011 -0.18799 D16 -0.02033 0.00000 -0.00001 0.00001 -0.00000 -0.02034 D17 3.12999 -0.00000 -0.00000 -0.00001 -0.00001 3.12998 D18 -2.99395 0.00000 0.00001 0.00006 0.00007 -2.99388 D19 0.15637 -0.00000 0.00002 0.00004 0.00007 0.15644 D20 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12700 -0.00000 -0.00001 -0.00001 -0.00001 3.12699 D22 0.00092 0.00000 -0.00000 0.00000 -0.00000 0.00092 D23 -3.12780 -0.00000 0.00000 -0.00001 -0.00001 -3.12781 D24 -0.00197 -0.00000 -0.00000 -0.00001 -0.00001 -0.00198 D25 3.13255 0.00000 -0.00001 0.00000 -0.00000 3.13255 D26 0.01766 -0.00000 0.00001 -0.00001 -0.00000 0.01765 D27 -3.13312 0.00000 -0.00000 -0.00000 -0.00000 -3.13312 D28 -0.00969 0.00000 -0.00000 0.00002 0.00001 -0.00968 D29 3.13914 0.00000 -0.00000 0.00000 0.00000 3.13914 D30 -0.93693 -0.00000 0.00000 -0.00001 -0.00001 -0.93694 D31 1.22095 -0.00000 -0.00000 -0.00001 -0.00001 1.22094 D32 -3.01214 -0.00000 0.00000 -0.00001 -0.00001 -3.01215 D33 -3.00761 -0.00000 0.00000 -0.00001 -0.00000 -3.00762 D34 -0.84973 -0.00000 0.00000 -0.00001 -0.00000 -0.84974 D35 1.20036 -0.00000 0.00000 -0.00000 -0.00000 1.20036 D36 1.16852 0.00000 0.00000 -0.00001 -0.00000 1.16852 D37 -2.95678 0.00000 -0.00000 -0.00001 -0.00001 -2.95679 D38 -0.90669 0.00000 0.00000 -0.00000 -0.00000 -0.90669 D39 1.23610 -0.00000 0.00001 0.00003 0.00004 1.23613 D40 -0.84502 0.00000 0.00001 0.00004 0.00005 -0.84497 D41 -2.95531 -0.00000 0.00002 0.00004 0.00005 -2.95526 D42 -2.98988 0.00000 0.00001 0.00003 0.00004 -2.98984 D43 1.21220 0.00000 0.00001 0.00004 0.00005 1.21224 D44 -0.89810 0.00000 0.00001 0.00004 0.00005 -0.89805 D45 -0.88622 -0.00000 0.00001 0.00003 0.00003 -0.88619 D46 -2.96734 -0.00000 0.00001 0.00004 0.00004 -2.96729 D47 1.20555 -0.00000 0.00001 0.00003 0.00005 1.20560 D48 -3.05740 0.00000 0.00001 0.00002 0.00003 -3.05737 D49 0.07274 0.00000 0.00001 0.00003 0.00004 0.07278 D50 1.15534 -0.00000 0.00001 0.00001 0.00003 1.15536 D51 -1.99771 0.00000 0.00002 0.00002 0.00004 -1.99767 D52 -0.95619 -0.00000 0.00001 0.00001 0.00003 -0.95616 D53 2.17395 -0.00000 0.00002 0.00002 0.00004 2.17399 D54 1.11578 0.00000 0.00001 0.00002 0.00003 1.11581 D55 -0.98281 0.00000 0.00001 0.00002 0.00003 -0.98278 D56 -3.07504 0.00000 0.00001 0.00002 0.00003 -3.07500 D57 -1.05366 0.00000 0.00001 0.00002 0.00003 -1.05363 D58 3.13094 0.00000 0.00001 0.00002 0.00003 3.13097 D59 1.03871 0.00000 0.00001 0.00002 0.00004 1.03874 D60 -3.12179 -0.00000 0.00001 0.00002 0.00003 -3.12176 D61 1.06282 -0.00000 0.00001 0.00002 0.00002 1.06284 D62 -1.02941 -0.00000 0.00001 0.00002 0.00003 -1.02938 D63 1.87907 -0.00000 -0.00003 -0.00006 -0.00009 1.87899 D64 -1.25153 -0.00000 -0.00002 -0.00005 -0.00007 -1.25160 D65 -2.23766 -0.00000 -0.00003 -0.00006 -0.00009 -2.23775 D66 0.91492 -0.00000 -0.00002 -0.00005 -0.00007 0.91485 D67 -0.15540 -0.00000 -0.00003 -0.00006 -0.00008 -0.15549 D68 2.99718 -0.00000 -0.00002 -0.00005 -0.00007 2.99711 D69 -0.00745 0.00000 0.00000 0.00001 0.00001 -0.00744 D70 3.12612 0.00000 0.00000 0.00001 0.00001 3.12613 D71 -3.13803 0.00000 0.00000 -0.00000 -0.00000 -3.13803 D72 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12833 -0.00000 -0.00000 -0.00001 -0.00001 -3.12834 D74 0.01983 -0.00000 -0.00000 -0.00001 -0.00001 0.01982 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13253 -0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13664 0.00000 -0.00000 0.00000 0.00000 3.13664 D78 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 -0.00000 0.00000 0.00000 0.00292 D80 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D81 0.00083 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D82 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 -0.00000 0.00000 -0.00594 D85 0.00294 -0.00000 0.00000 -0.00001 -0.00000 0.00294 D86 -3.12645 -0.00000 -0.00000 -0.00001 -0.00001 -3.12646 D87 3.13054 0.00000 -0.00000 0.00000 0.00000 3.13054 D88 0.00114 0.00000 -0.00001 -0.00000 -0.00001 0.00114 D89 -2.96798 0.00000 -0.00001 -0.00003 -0.00004 -2.96802 D90 0.17564 0.00000 -0.00001 -0.00003 -0.00005 0.17559 D91 0.18814 -0.00000 -0.00001 -0.00004 -0.00005 0.18809 D92 -2.95143 -0.00000 -0.00001 -0.00004 -0.00005 -2.95149 D93 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00159 D96 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 -0.00000 0.00000 -0.00000 3.13915 D101 -3.13176 -0.00000 -0.00000 -0.00000 -0.00001 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00001 -0.00001 0.02237 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 -0.00000 0.00000 0.00000 -0.00614 D108 3.13908 0.00000 -0.00000 0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13432 0.00000 -0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 0.00000 -3.14112 D124 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000520 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-6.448620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762054 -1.632340 2.627208 2 9 0 -3.562709 -1.019315 1.751040 3 9 0 -6.953504 -0.906450 -1.481371 4 8 0 -0.769913 0.276160 -1.203128 5 7 0 -2.139463 1.986226 0.764340 6 7 0 1.556506 -1.068161 0.257556 7 7 0 -1.855776 2.696824 -0.348922 8 7 0 -3.727113 3.486121 0.631636 9 7 0 8.614155 0.926806 -1.746290 10 6 0 -1.497950 -0.215937 -0.101475 11 6 0 -0.872963 -1.582230 0.305307 12 6 0 -1.382450 0.793811 1.068543 13 6 0 -2.971768 -0.418639 -0.466352 14 6 0 -0.802226 -2.535988 -0.888581 15 6 0 0.489485 -1.405518 0.914382 16 6 0 -3.934359 -0.804064 0.467471 17 6 0 -3.417749 -0.207630 -1.772138 18 6 0 2.656137 -0.963913 1.077838 19 6 0 -5.274459 -0.974670 0.158369 20 6 0 -4.752257 -0.367617 -2.134345 21 6 0 -3.261678 2.458836 1.325484 22 6 0 2.412122 -1.233167 2.402273 23 6 0 -5.660247 -0.748750 -1.156397 24 6 0 3.943322 -0.572082 0.491430 25 6 0 -2.836685 3.584728 -0.383110 26 6 0 5.139773 -0.644746 1.221770 27 6 0 3.983351 -0.109748 -0.833269 28 6 0 6.342754 -0.258785 0.652469 29 6 0 5.180935 0.277372 -1.414443 30 6 0 6.368283 0.205799 -0.671534 31 6 0 7.606062 0.602999 -1.263864 32 1 0 -1.530800 -2.008682 1.069450 33 1 0 -0.332037 1.063967 1.199454 34 1 0 -1.766299 0.383445 2.001132 35 1 0 -0.133894 -2.135042 -1.652027 36 1 0 -1.794019 -2.674732 -1.326949 37 1 0 -0.424314 -3.510958 -0.570065 38 1 0 -0.985798 1.225739 -1.277577 39 1 0 -2.686390 0.084234 -2.517611 40 1 0 -5.988677 -1.270716 0.917973 41 1 0 -5.088637 -0.201861 -3.152062 42 1 0 -3.687846 2.035958 2.224157 43 1 0 3.095433 -1.208789 3.239824 44 1 0 -2.901066 4.328173 -1.165528 45 1 0 5.137309 -1.016710 2.241310 46 1 0 3.057983 -0.056585 -1.396711 47 1 0 7.264301 -0.319336 1.222383 48 1 0 5.204679 0.636780 -2.438270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455002 0.000000 3 F 8.771384 4.686012 0.000000 4 O 4.545412 4.266741 6.301808 0.000000 5 N 4.998309 3.468787 6.048618 2.944643 0.000000 6 N 2.562167 5.332845 8.687363 3.058271 4.821441 7 N 5.869586 4.597081 6.344514 2.787181 1.350844 8 N 7.094616 4.645325 5.845432 4.734473 2.188134 9 N 9.345170 12.817750 15.677468 9.422266 11.093508 10 C 3.815695 2.887985 5.669567 1.409197 2.451672 11 C 2.840250 3.105117 6.373529 2.395748 3.814263 12 C 3.593681 2.916635 6.358427 2.409076 1.444805 13 C 4.998461 2.372099 4.137928 2.423582 2.826784 14 C 3.952762 4.109521 6.391010 2.829870 4.997076 15 C 1.749148 4.155650 7.834972 2.982947 4.293927 16 C 5.235150 1.353516 3.594956 3.737847 3.330991 17 C 6.233362 3.618375 3.615862 2.751156 3.588975 18 C 2.536709 6.255424 9.944751 4.298653 5.639095 19 C 6.554936 2.338522 2.347891 4.869207 4.354573 20 C 7.394561 4.115332 2.358433 4.140130 4.557372 21 C 5.884099 3.516995 5.730023 4.167354 1.340749 22 C 1.712501 6.014021 10.144180 5.040073 5.810700 23 C 7.506154 3.595283 1.342756 4.996797 4.854404 24 C 3.975696 7.624115 11.079014 5.079924 6.604520 25 C 7.016462 5.126297 6.190723 3.986301 2.087575 26 C 4.702661 8.726604 12.394467 6.453882 7.753614 27 C 4.966884 8.028013 10.984970 4.783225 6.665907 28 C 6.077044 9.995172 13.481959 7.370173 8.774998 29 C 6.285576 9.388983 12.192232 5.954599 7.826590 30 C 6.759457 10.295357 13.392645 7.158309 8.809847 31 C 8.183986 11.681738 14.639218 8.382570 10.049984 32 H 2.797395 2.360523 6.093220 3.311203 4.052512 33 H 3.241232 3.883497 7.410343 2.566081 2.075253 34 H 3.293619 2.292896 6.379557 3.357317 2.058595 35 H 4.400829 4.958073 6.931497 2.533758 5.181311 36 H 4.822391 3.916975 5.456277 3.126002 5.120288 37 H 3.893486 4.630911 7.088319 3.855188 5.911125 38 H 5.144993 4.566538 6.340448 0.976651 2.465504 39 H 6.427096 4.495236 4.501501 2.331863 3.832480 40 H 6.973136 2.577310 2.611595 5.841865 5.044573 41 H 8.347264 5.199721 2.601035 4.762166 5.368757 42 H 5.781043 3.094219 5.749193 4.832960 2.128621 43 H 2.449357 6.825191 11.106855 6.073368 6.613643 44 H 7.958079 6.126971 6.627465 4.578432 3.128762 45 H 4.435175 8.713822 12.651414 6.959234 8.009399 46 H 4.893487 7.393832 10.047851 3.847204 5.988043 47 H 6.780615 10.862486 14.484508 8.413461 9.693101 48 H 7.109493 9.856981 12.293032 6.111578 8.124909 6 7 8 9 10 6 N 0.000000 7 N 5.117284 0.000000 8 N 6.985560 2.255302 0.000000 9 N 7.603006 10.710044 12.826205 0.000000 10 C 3.191377 2.945072 4.383133 10.308537 0.000000 11 C 2.483720 4.438945 5.825877 10.025453 1.556546 12 C 3.572407 2.419649 3.596786 10.386196 1.549797 13 C 4.631542 3.311395 4.125927 11.733800 1.531784 14 C 3.005289 5.365027 6.865262 10.069500 2.546802 15 C 1.297599 4.891359 6.464347 8.861668 2.529222 16 C 5.501218 4.152496 4.298324 12.859309 2.570152 17 C 5.440899 3.591818 4.417877 12.085294 2.544959 18 C 1.375834 5.982809 7.794087 6.859190 4.382544 19 C 6.832324 5.042281 4.745199 14.146976 3.860727 20 C 6.783247 4.579097 4.853130 13.434548 3.840063 21 C 6.065894 2.199280 1.324148 12.361970 3.507329 22 C 2.314976 6.420970 7.943365 7.767964 4.753122 23 C 7.360897 5.195959 4.986802 14.384505 4.326831 24 C 2.449017 6.709804 8.678954 5.391728 5.485053 25 C 6.431171 1.323528 1.353623 11.834042 4.039380 26 C 3.734808 7.910175 9.799693 4.832234 6.781903 27 C 2.828079 6.496679 8.632930 4.832432 5.530954 28 C 4.870238 8.772360 10.743695 3.509833 7.876986 29 C 4.212189 7.516940 9.686890 3.509826 6.824569 30 C 5.063535 8.599095 10.694662 2.592082 7.898129 31 C 6.457912 9.733838 11.846779 1.163545 9.214382 32 H 3.327943 4.925361 5.933662 10.930031 2.141513 33 H 2.999955 2.717623 4.209013 9.419690 2.165623 34 H 4.023462 3.298861 3.917513 11.049535 2.202777 35 H 2.764452 5.292437 7.051512 9.268881 2.819188 36 H 4.039522 5.460216 6.747520 11.021660 2.763171 37 H 3.252055 6.374523 7.830178 10.137612 3.497060 38 H 3.752588 1.945085 4.033514 9.616035 1.929753 39 H 5.199205 3.495534 4.751178 11.358132 2.709282 40 H 7.576738 5.867475 5.274861 15.005669 4.724242 41 H 7.518902 5.168303 5.456311 13.820875 4.711615 42 H 6.403615 3.227067 2.154214 12.974355 3.908355 43 H 3.358868 7.255851 8.682854 7.738112 5.766212 44 H 7.142516 2.102565 2.149699 12.021102 4.873386 45 H 4.093908 8.330839 10.071967 5.636192 7.082128 46 H 2.452411 5.729236 7.918490 5.653345 4.739151 47 H 5.836999 9.733552 11.646531 3.491130 8.862299 48 H 4.845975 7.645861 9.865090 3.491056 7.149334 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520790 2.520291 0.000000 14 C 1.529715 3.905707 3.060777 0.000000 15 C 1.502819 2.892222 3.854948 2.489408 0.000000 16 C 3.162907 3.070298 1.395406 3.827360 4.486855 17 C 3.561073 3.635216 1.395888 3.611493 4.890685 18 C 3.665197 4.404528 5.861328 4.277675 2.217232 19 C 4.445659 4.370775 2.449864 4.851255 5.829257 20 C 4.740897 4.791973 2.440276 4.675094 6.152059 21 C 4.803845 2.523852 3.402144 5.991598 5.401246 22 C 3.912914 4.504026 6.154570 4.781119 2.437224 23 C 5.074381 5.062548 2.795184 5.183272 6.522167 24 C 4.924596 5.528342 6.982790 5.318043 3.578057 25 C 5.570240 3.465735 4.006510 6.469752 6.135915 26 C 6.154005 6.680742 8.288424 6.583140 4.722122 27 C 5.200802 5.764124 6.971637 5.365766 4.115872 28 C 7.344291 7.807679 9.382837 7.655797 5.970290 29 C 6.562419 7.036331 8.237104 6.632477 5.501386 30 C 7.522427 7.965393 9.363150 7.679890 6.298550 31 C 8.895583 9.288158 10.656935 8.982950 7.708733 32 H 1.094772 2.806417 2.638810 2.154705 2.114096 33 H 2.845075 1.092469 3.455605 4.188155 2.618114 34 H 2.745496 1.088790 2.860939 4.219356 3.077333 35 H 2.164020 4.187907 3.522129 1.090998 2.739938 36 H 2.169370 4.235393 2.686574 1.093192 3.442217 37 H 2.165076 4.704688 4.007832 1.093086 2.733402 38 H 3.225359 2.418300 2.702988 3.786239 3.728895 39 H 3.746263 3.881270 2.131194 3.615159 4.907557 40 H 5.161679 5.049977 3.426971 5.635940 6.479565 41 H 5.624120 5.704445 3.426539 5.380038 7.007153 42 H 4.969590 2.862381 3.711691 6.238479 5.568605 43 H 4.949648 5.364355 7.153391 5.830689 3.498193 44 H 6.419456 4.448481 4.798549 7.183212 6.978329 45 H 6.339661 6.867360 8.570079 6.883495 4.849143 46 H 4.547174 5.149572 6.111836 4.615934 3.709171 47 H 8.285590 8.719465 10.374912 8.627780 6.868246 48 H 7.027728 7.464092 8.476831 6.967848 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385828 2.786140 7.983727 0.000000 20 C 2.762045 1.392013 8.096789 2.428527 0.000000 21 C 3.440233 4.090191 6.840839 4.147579 4.709679 22 C 6.648714 7.243261 1.373378 8.011582 8.523990 23 C 2.370379 2.387623 8.613962 1.388697 1.387836 24 C 7.881132 7.709860 1.467737 9.232578 9.085680 25 C 4.603246 4.080321 7.279809 5.198466 4.728348 26 C 9.106822 9.076659 2.508192 10.473581 10.449524 27 C 8.053826 7.461055 2.478593 9.350854 8.835730 28 C 10.293231 10.057274 3.777471 11.649732 11.440168 29 C 9.370149 8.619777 3.758572 10.646906 9.980109 30 C 10.414489 9.856403 4.267148 11.731823 11.230985 31 C 11.754091 11.065255 5.695659 13.054486 12.426901 32 H 2.755101 3.857330 4.315328 3.989265 4.830651 33 H 4.123355 4.468662 3.613347 5.446782 5.718565 34 H 2.909085 4.161037 4.714424 4.188966 5.155794 35 H 4.550528 3.809600 4.075290 5.572199 4.968470 36 H 3.361606 2.986852 5.339831 4.148475 3.837426 37 H 4.552380 4.617100 4.323448 5.521528 5.573029 38 H 3.982375 2.865925 4.858627 5.029548 4.178403 39 H 3.355178 1.084343 6.524452 3.870432 2.149155 40 H 2.154284 3.869951 8.651734 1.083859 3.414816 41 H 3.846561 2.167046 8.857444 3.404514 1.084608 42 H 3.348498 4.590971 7.110513 3.981043 5.089861 43 H 7.567543 8.279108 2.219713 8.922179 9.548586 44 H 5.483999 4.605263 7.995085 5.958678 5.139646 45 H 9.245912 9.484271 2.740924 10.618160 10.833799 46 H 7.275076 6.488364 2.666106 8.525886 7.851158 47 H 11.234538 11.094406 4.655271 12.600877 12.476683 48 H 9.697494 8.689248 4.628207 10.915660 10.012081 21 22 23 24 25 21 C 0.000000 22 C 6.854368 0.000000 23 C 4.711844 8.835266 0.000000 24 C 7.860924 2.536321 9.745515 0.000000 25 C 2.089867 7.649866 5.229675 8.000774 0.000000 26 C 8.956972 3.029836 11.059245 1.403628 9.169950 27 C 7.984252 3.768230 9.670145 1.403632 7.769472 28 C 10.004175 4.411474 12.148419 2.425152 10.005355 29 C 9.140224 4.951300 10.892692 2.426028 8.734099 30 C 10.089618 5.212496 12.076083 2.799646 9.809780 31 C 11.325044 6.617331 13.335431 4.228184 10.895752 32 H 4.797938 4.233730 4.857382 5.688931 5.924653 33 H 3.247205 3.775447 6.101294 4.632132 3.889989 34 H 2.645734 4.498172 5.139522 5.982642 4.132620 35 H 6.304944 4.871645 5.719093 4.864251 6.452209 36 H 5.961790 5.803174 4.322755 6.375321 6.415515 37 H 6.876204 4.697712 5.948829 5.370289 7.496883 38 H 3.670979 5.579729 5.075802 5.536945 3.129008 39 H 4.554016 7.206638 3.374995 7.310141 4.102699 40 H 4.638119 8.531001 2.164099 9.965673 5.933229 41 H 5.519557 9.390187 2.146743 9.746198 5.203522 42 H 1.080768 6.923042 4.803447 8.248571 3.149763 43 H 7.584789 1.081203 9.808176 2.945841 8.443547 44 H 3.135219 8.478660 5.778262 8.579257 1.081218 45 H 9.135707 2.738505 11.322695 2.164574 9.573161 46 H 7.326377 4.029114 8.748963 2.148171 7.002404 47 H 10.886924 5.076502 13.148647 3.409850 10.947568 48 H 9.442719 5.892871 11.027670 3.411086 8.807816 26 27 28 29 30 26 C 0.000000 27 C 2.417999 0.000000 28 C 1.385725 2.792206 0.000000 29 C 2.793137 1.386302 2.430929 0.000000 30 C 2.411900 2.411147 1.403380 1.402437 0.000000 31 C 3.717234 3.717184 2.451724 2.451519 1.428538 32 H 6.810291 6.134504 8.076439 7.512866 8.386326 33 H 5.732443 4.912448 6.826544 6.151752 7.009375 34 H 7.025554 6.429272 8.245489 7.742188 8.564235 35 H 6.187992 4.660889 7.125869 5.841541 6.979914 36 H 7.661219 6.340415 8.715616 7.574467 8.680449 37 H 6.510369 5.573600 7.606867 6.817862 7.743639 38 H 6.875177 5.164627 7.722471 6.240731 7.449165 39 H 8.704206 6.881866 9.575621 7.946640 9.241746 40 H 11.150181 10.190978 12.375730 11.515076 12.545959 41 H 11.133145 9.364093 12.048004 10.426557 11.729459 42 H 9.279968 8.532243 10.409082 9.746143 10.623570 43 H 2.927458 4.311192 4.259343 5.312269 5.292573 44 H 9.751113 8.197606 10.478240 9.043765 10.156714 45 H 1.085277 3.406939 2.133533 3.878284 3.390352 46 H 3.396502 1.084712 3.876822 2.149132 3.398943 47 H 2.149306 3.877405 1.085227 3.413111 2.159985 48 H 3.878455 2.150576 3.413198 1.085338 2.158952 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324292 3.300773 0.000000 34 H 9.927213 2.577938 1.778456 0.000000 35 H 8.219152 3.061659 4.289972 4.727906 0.000000 36 H 9.955351 2.501127 4.743203 4.519883 1.775656 37 H 9.049472 2.483778 4.906082 4.855754 1.774298 38 H 8.614409 4.033243 2.566955 3.473986 3.487234 39 H 10.381501 4.310766 4.507707 4.621162 3.491369 40 H 13.895616 4.521085 6.125974 4.662399 6.452166 41 H 12.859567 5.808957 6.569875 6.159214 5.526008 42 H 11.906805 4.727082 3.640911 2.544186 6.712125 43 H 6.626579 5.172270 4.590869 5.263649 5.934367 44 H 11.148378 6.857733 4.779968 5.184237 7.047487 45 H 4.583060 6.842583 5.943772 7.048257 6.647881 46 H 4.597578 5.563233 4.414515 5.917150 3.817492 47 H 2.673747 8.957181 7.721296 9.091320 8.142009 48 H 2.673389 8.041719 6.638581 8.268435 6.066427 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983633 4.822047 0.000000 39 H 3.134629 4.672829 2.394312 0.000000 40 H 4.960453 6.180216 6.006791 4.954213 0.000000 41 H 4.505623 6.274770 4.731282 2.501034 4.303221 42 H 6.195768 7.016166 4.496628 5.224606 4.234859 43 H 6.849171 5.674844 6.556698 8.261322 9.376347 44 H 7.091706 8.242624 3.647727 4.459286 6.724721 45 H 7.970246 6.712433 7.409695 9.223322 11.207288 46 H 5.513753 4.974176 4.243902 5.854405 9.416684 47 H 9.700523 8.515523 8.757921 10.637983 13.290569 48 H 7.821951 7.237368 6.325827 7.910789 11.840361 41 42 43 44 45 41 H 0.000000 42 H 5.989473 0.000000 43 H 10.433078 7.587676 0.000000 44 H 5.408604 4.166922 9.274863 0.000000 45 H 11.589755 9.338224 2.281049 10.236689 0.000000 46 H 8.334853 7.936978 4.777702 7.402014 4.298911 47 H 13.105138 11.247244 4.716000 11.429617 2.459398 48 H 10.352061 10.137699 6.332124 8.997187 4.963571 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484735 4.307735 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865747 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1387168350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0844594769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000003 0.000002 0.000003 Rot= 1.000000 0.000002 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001957 -0.000002383 -0.000000771 2 9 0.000000869 -0.000001065 0.000000911 3 9 -0.000002061 0.000000768 0.000002153 4 8 -0.000001226 0.000000741 -0.000000231 5 7 -0.000001851 -0.000000407 0.000002899 6 7 -0.000000866 -0.000000968 -0.000000942 7 7 -0.000000435 0.000000585 0.000003989 8 7 0.000000651 0.000000968 0.000004273 9 7 -0.000001609 0.000000912 -0.000002906 10 6 -0.000001162 0.000000084 0.000001549 11 6 0.000000857 -0.000000954 -0.000001136 12 6 0.000001137 -0.000001311 0.000000781 13 6 0.000000107 0.000000138 0.000001289 14 6 -0.000000512 0.000001215 -0.000000289 15 6 0.000000921 0.000000392 -0.000002723 16 6 0.000002040 -0.000000288 0.000001223 17 6 -0.000000131 0.000001339 0.000002118 18 6 0.000002013 0.000000124 -0.000001298 19 6 -0.000001946 -0.000000182 0.000000319 20 6 -0.000001192 0.000001212 0.000001486 21 6 0.000002595 -0.000001890 0.000002838 22 6 0.000000352 -0.000001711 -0.000002184 23 6 0.000001489 0.000000680 0.000004193 24 6 -0.000000399 -0.000000752 -0.000002862 25 6 -0.000000441 -0.000000172 0.000002118 26 6 0.000000063 -0.000000580 -0.000003422 27 6 -0.000000383 0.000000163 -0.000000040 28 6 -0.000000017 -0.000000158 -0.000004097 29 6 -0.000000243 0.000001044 -0.000002386 30 6 -0.000000777 0.000000140 -0.000001916 31 6 0.000001145 0.000001651 -0.000004420 32 1 0.000000271 -0.000000678 -0.000000166 33 1 0.000000661 -0.000000856 0.000001039 34 1 0.000000588 -0.000001154 0.000001104 35 1 -0.000000958 0.000001056 -0.000001301 36 1 -0.000000729 0.000000598 -0.000001137 37 1 0.000000059 0.000000070 -0.000002428 38 1 -0.000000502 0.000000709 0.000001359 39 1 -0.000001222 0.000001812 0.000001192 40 1 0.000000914 -0.000000660 0.000002220 41 1 -0.000001318 0.000002024 0.000002458 42 1 0.000000859 -0.000001757 0.000002923 43 1 0.000001530 -0.000001981 -0.000002222 44 1 -0.000000940 0.000001022 0.000004421 45 1 0.000001159 -0.000001520 -0.000002747 46 1 -0.000000803 0.000001052 -0.000001800 47 1 0.000000570 -0.000000714 -0.000003562 48 1 -0.000001085 0.000001644 -0.000001867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004421 RMS 0.000001638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001769 RMS 0.000000369 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.23D-11 DEPred=-6.45D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 3.66D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00297 0.00317 0.00383 0.00644 Eigenvalues --- 0.00769 0.01030 0.01283 0.01424 0.01521 Eigenvalues --- 0.01812 0.01864 0.01903 0.02048 0.02060 Eigenvalues --- 0.02122 0.02129 0.02160 0.02165 0.02168 Eigenvalues --- 0.02180 0.02197 0.02199 0.02201 0.02223 Eigenvalues --- 0.02231 0.02244 0.02253 0.02264 0.02295 Eigenvalues --- 0.02429 0.02483 0.02514 0.02795 0.04060 Eigenvalues --- 0.04900 0.05122 0.05218 0.05597 0.05645 Eigenvalues --- 0.05687 0.05763 0.06080 0.06691 0.06841 Eigenvalues --- 0.07859 0.08195 0.08554 0.09209 0.12641 Eigenvalues --- 0.14972 0.15267 0.15930 0.15984 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16010 Eigenvalues --- 0.16056 0.16125 0.16321 0.16453 0.17060 Eigenvalues --- 0.17471 0.19274 0.20447 0.21965 0.22209 Eigenvalues --- 0.22667 0.22816 0.23479 0.24026 0.24298 Eigenvalues --- 0.24535 0.24813 0.24916 0.25013 0.25084 Eigenvalues --- 0.25256 0.25473 0.25912 0.26412 0.27555 Eigenvalues --- 0.27979 0.28654 0.29777 0.31602 0.32078 Eigenvalues --- 0.32796 0.33623 0.34247 0.34451 0.34461 Eigenvalues --- 0.34579 0.34705 0.34860 0.35195 0.35344 Eigenvalues --- 0.35348 0.35415 0.35439 0.35496 0.35564 Eigenvalues --- 0.35649 0.35900 0.35944 0.36180 0.36242 Eigenvalues --- 0.37152 0.41405 0.41614 0.42277 0.42548 Eigenvalues --- 0.42915 0.44758 0.44806 0.45310 0.46214 Eigenvalues --- 0.46530 0.46835 0.47412 0.47546 0.48133 Eigenvalues --- 0.48932 0.49431 0.49560 0.51777 0.52080 Eigenvalues --- 0.53008 0.53702 0.55788 0.56769 0.61723 Eigenvalues --- 0.64926 0.66573 1.26713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.04581452D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29606 0.70394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 -0.00000 0.00001 0.00000 3.30541 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R10 2.45211 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94144 0.00000 -0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63694 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 -0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 -0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 -0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00001 0.00000 0.00001 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 0.00000 1.79067 A9 1.87904 -0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00001 -0.00000 0.00001 1.90093 A11 1.93593 -0.00000 -0.00000 0.00000 -0.00000 1.93593 A12 1.92269 0.00000 -0.00000 0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A14 1.91533 0.00000 -0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 -0.00000 0.00000 1.94628 A17 1.85778 0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90675 0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.91741 0.00000 0.00001 -0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00001 -0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00001 0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 0.00000 1.90661 A27 2.14226 0.00000 -0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92340 -0.00000 -0.00000 0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 -0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 -0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.685855D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762059 -1.632417 2.627210 2 9 0 -3.562705 -1.019361 1.751040 3 9 0 -6.953520 -0.906451 -1.481351 4 8 0 -0.769921 0.276100 -1.203146 5 7 0 -2.139426 1.986226 0.764287 6 7 0 1.556489 -1.068171 0.257566 7 7 0 -1.855704 2.696797 -0.348983 8 7 0 -3.726973 3.486230 0.631593 9 7 0 8.614107 0.926923 -1.746270 10 6 0 -1.497956 -0.215972 -0.101480 11 6 0 -0.872977 -1.582262 0.305324 12 6 0 -1.382451 0.793792 1.068521 13 6 0 -2.971775 -0.418667 -0.466350 14 6 0 -0.802254 -2.536041 -0.888547 15 6 0 0.489475 -1.405550 0.914390 16 6 0 -3.934361 -0.804097 0.467475 17 6 0 -3.417764 -0.207641 -1.772131 18 6 0 2.656125 -0.963933 1.077844 19 6 0 -5.274465 -0.974694 0.158379 20 6 0 -4.752274 -0.367621 -2.134331 21 6 0 -3.261596 2.458920 1.325444 22 6 0 2.412120 -1.233221 2.402273 23 6 0 -5.660259 -0.748760 -1.156381 24 6 0 3.943301 -0.572075 0.491436 25 6 0 -2.836557 3.584764 -0.383170 26 6 0 5.139765 -0.644793 1.221749 27 6 0 3.983310 -0.109659 -0.833233 28 6 0 6.342738 -0.258803 0.652452 29 6 0 5.180887 0.277491 -1.414405 30 6 0 6.368248 0.205864 -0.671522 31 6 0 7.606019 0.603093 -1.263850 32 1 0 -1.530812 -2.008696 1.069479 33 1 0 -0.332034 1.063921 1.199455 34 1 0 -1.766336 0.383451 2.001107 35 1 0 -0.133944 -2.135098 -1.652016 36 1 0 -1.794053 -2.674807 -1.326893 37 1 0 -0.424320 -3.511001 -0.570025 38 1 0 -0.985777 1.225685 -1.277598 39 1 0 -2.686409 0.084229 -2.517605 40 1 0 -5.988677 -1.270745 0.917987 41 1 0 -5.088659 -0.201852 -3.152044 42 1 0 -3.687783 2.036077 2.224126 43 1 0 3.095437 -1.208852 3.239820 44 1 0 -2.900901 4.328206 -1.165595 45 1 0 5.137318 -1.016824 2.241266 46 1 0 3.057933 -0.056454 -1.396657 47 1 0 7.264295 -0.319396 1.222346 48 1 0 5.204615 0.636963 -2.438209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455008 0.000000 3 F 8.771400 4.686014 0.000000 4 O 4.545440 4.266741 6.301804 0.000000 5 N 4.998367 3.468855 6.048634 2.944633 0.000000 6 N 2.562168 5.332823 8.687361 3.058255 4.821399 7 N 5.869625 4.597149 6.344555 2.787166 1.350844 8 N 7.094677 4.645481 5.845578 4.734486 2.188133 9 N 9.345171 12.817721 15.677451 9.422236 11.093398 10 C 3.815722 2.887985 5.669567 1.409198 2.451675 11 C 2.840248 3.105091 6.373534 2.395749 3.814269 12 C 3.593734 2.916653 6.358418 2.409080 1.444807 13 C 4.998481 2.372098 4.137928 2.423579 2.826797 14 C 3.952740 4.109481 6.391014 2.829869 4.997078 15 C 1.749150 4.155634 7.834976 2.982948 4.293925 16 C 5.235163 1.353516 3.594958 3.737845 3.331034 17 C 6.233386 3.618374 3.615863 2.751149 3.588958 18 C 2.536709 6.255408 9.944751 4.298650 5.639066 19 C 6.554948 2.338522 2.347892 4.869205 4.354612 20 C 7.394582 4.115331 2.358433 4.140123 4.557363 21 C 5.884168 3.517134 5.730106 4.167363 1.340747 22 C 1.712500 6.014016 10.144187 5.040088 5.810715 23 C 7.506169 3.595282 1.342757 4.996792 4.854418 24 C 3.975696 7.624093 11.079008 5.079909 6.604462 25 C 7.016509 5.126413 6.190832 3.986302 2.087576 26 C 4.702662 8.726594 12.394465 6.453878 7.753589 27 C 4.966882 8.027974 10.984953 4.783184 6.665785 28 C 6.077045 9.995157 13.481953 7.370162 8.774951 29 C 6.285574 9.388944 12.192212 5.954557 7.826458 30 C 6.759457 10.295330 13.392631 7.158282 8.809753 31 C 8.183988 11.681709 14.639202 8.382540 10.049880 32 H 2.797386 2.360487 6.093229 3.311204 4.052524 33 H 3.241260 3.883497 7.410342 2.566105 2.075254 34 H 3.293707 2.292893 6.379518 3.357321 2.058593 35 H 4.400827 4.958030 6.931473 2.533738 5.181292 36 H 4.822366 3.916926 5.456285 3.126023 5.120307 37 H 3.893441 4.630883 7.088347 3.855181 5.911132 38 H 5.145017 4.566556 6.340463 0.976652 2.465486 39 H 6.427124 4.495236 4.501501 2.331854 3.832440 40 H 6.973140 2.577307 2.611600 5.841862 5.044623 41 H 8.347287 5.199720 2.601035 4.762158 5.368735 42 H 5.781126 3.094375 5.749267 4.832973 2.128620 43 H 2.449357 6.825191 11.106864 6.073386 6.613665 44 H 7.958119 6.127089 6.627598 4.578433 3.128763 45 H 4.435177 8.713824 12.651420 6.959245 8.009417 46 H 4.893486 7.393784 10.047829 3.847142 5.987884 47 H 6.780616 10.862477 14.484505 8.413456 9.693073 48 H 7.109491 9.856933 12.293004 6.111520 8.124741 6 7 8 9 10 6 N 0.000000 7 N 5.117220 0.000000 8 N 6.985516 2.255301 0.000000 9 N 7.603008 10.709893 12.826011 0.000000 10 C 3.191362 2.945075 4.383174 10.308509 0.000000 11 C 2.483722 4.438943 5.825921 10.025458 1.556547 12 C 3.572383 2.419651 3.596792 10.386142 1.549796 13 C 4.631532 3.311421 4.126018 11.733775 1.531783 14 C 3.005309 5.365024 6.865316 10.069541 2.546801 15 C 1.297598 4.891342 6.464358 8.861670 2.529223 16 C 5.501203 4.152550 4.298470 12.859283 2.570150 17 C 5.440898 3.591816 4.417939 12.085273 2.544957 18 C 1.375835 5.982757 7.794039 6.859191 4.382539 19 C 6.832314 5.042340 4.745367 14.146953 3.860726 20 C 6.783246 4.579109 4.853220 13.434529 3.840061 21 C 6.065861 2.199278 1.324150 12.361827 3.507361 22 C 2.314976 6.420964 7.943362 7.767965 4.753133 23 C 7.360891 5.195997 4.986941 14.384485 4.326828 24 C 2.449016 6.709716 8.678859 5.391730 5.485038 25 C 6.431112 1.323528 1.353623 11.833844 4.039405 26 C 3.734804 7.910121 9.799627 4.832234 6.781900 27 C 2.828082 6.496520 8.632763 4.832434 5.530917 28 C 4.870236 8.772280 10.743593 3.509833 7.876975 29 C 4.212191 7.516766 9.686696 3.509829 6.824531 30 C 5.063535 8.598963 10.694503 2.592083 7.898104 31 C 6.457914 9.733694 11.846599 1.163544 9.214355 32 H 3.327945 4.925368 5.933724 10.930036 2.141515 33 H 2.999915 2.717630 4.208997 9.419634 2.165625 34 H 4.023469 3.298860 3.917513 11.049515 2.202773 35 H 2.764489 5.292406 7.051529 9.268941 2.819173 36 H 4.039545 5.460242 6.747609 11.021712 2.763183 37 H 3.252065 6.374518 7.830239 10.137646 3.497062 38 H 3.752549 1.945063 4.033513 9.615960 1.929755 39 H 5.199210 3.495498 4.751193 11.358113 2.709281 40 H 7.576722 5.867543 5.275048 15.005643 4.724239 41 H 7.518906 5.168300 5.456377 13.820859 4.711612 42 H 6.403600 3.227065 2.154215 12.974234 3.908389 43 H 3.358868 7.255853 8.682852 7.738111 5.766225 44 H 7.142450 2.102567 2.149698 12.020870 4.873412 45 H 4.093902 8.330830 10.071951 5.636192 7.082138 46 H 2.452419 5.729035 7.918293 5.653347 4.739099 47 H 5.836995 9.733493 11.646448 3.491129 8.862294 48 H 4.845978 7.645645 9.864850 3.491059 7.149283 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520791 2.520285 0.000000 14 C 1.529714 3.905705 3.060776 0.000000 15 C 1.502818 2.892226 3.854949 2.489408 0.000000 16 C 3.162895 3.070301 1.395405 3.827339 4.486848 17 C 3.561087 3.635199 1.395888 3.611517 4.890694 18 C 3.665199 4.404519 5.861324 4.277687 2.217232 19 C 4.445653 4.370775 2.449864 4.851241 5.829253 20 C 4.740909 4.791956 2.440275 4.675113 6.152066 21 C 4.803883 2.523855 3.402209 5.991640 5.401261 22 C 3.912913 4.504048 6.154578 4.781112 2.437224 23 C 5.074384 5.062538 2.795183 5.183274 6.522169 24 C 4.924596 5.528314 6.982777 5.318064 3.578056 25 C 5.570263 3.465740 4.006578 6.469780 6.135909 26 C 6.154002 6.680741 8.288419 6.583141 4.722120 27 C 5.200807 5.764051 6.971607 5.365819 4.115872 28 C 7.344290 7.807664 9.382827 7.655808 5.970288 29 C 6.562425 7.036255 8.237071 6.632530 5.501387 30 C 7.522430 7.965346 9.363128 7.679924 6.298550 31 C 8.895587 9.288106 10.656911 8.982988 7.708734 32 H 1.094772 2.806413 2.638813 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188148 2.618096 34 H 2.745505 1.088790 2.860913 4.219359 3.077362 35 H 2.164019 4.187898 3.522105 1.090998 2.739950 36 H 2.169371 4.235399 2.686584 1.093192 3.442217 37 H 2.165078 4.704689 4.007843 1.093086 2.733392 38 H 3.225358 2.418296 2.703000 3.786242 3.728884 39 H 3.746286 3.881248 2.131194 3.615202 4.907572 40 H 5.161665 5.049979 3.426970 5.635914 6.479556 41 H 5.624136 5.704424 3.426538 5.380068 7.007164 42 H 4.969639 2.862385 3.711751 6.238531 5.568634 43 H 4.949647 5.364383 7.153401 5.830681 3.498193 44 H 6.419479 4.448487 4.798622 7.183242 6.978319 45 H 6.339655 6.867390 8.570085 6.883477 4.849139 46 H 4.547184 5.149469 6.111796 4.616012 3.709174 47 H 8.285587 8.719465 10.374906 8.627780 6.868243 48 H 7.027735 7.463992 8.476788 6.967917 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620620 6.751775 0.000000 19 C 1.385830 2.786141 7.983721 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440349 4.090221 6.840808 4.147697 4.709723 22 C 6.648715 7.243274 1.373378 8.011585 8.524000 23 C 2.370378 2.387623 8.613960 1.388696 1.387837 24 C 7.881115 7.709852 1.467735 9.232565 9.085674 25 C 4.603354 4.080362 7.279751 5.198590 4.728412 26 C 9.106814 9.076658 2.508191 10.473575 10.449523 27 C 8.053794 7.461033 2.478592 9.350828 8.835713 28 C 10.293218 10.057267 3.777470 11.649722 11.440161 29 C 9.370115 8.619751 3.758571 10.646878 9.980087 30 C 10.414465 9.856386 4.267149 11.731804 11.230970 31 C 11.754065 11.065235 5.695661 13.054464 12.426883 32 H 2.755089 3.857348 4.315327 3.989261 4.830667 33 H 4.123354 4.468660 3.613320 5.446781 5.718563 34 H 2.909060 4.161001 4.714448 4.188936 5.155753 35 H 4.550492 3.809591 4.075322 5.572165 4.968458 36 H 3.361582 2.986902 5.339845 4.148456 3.837465 37 H 4.552376 4.617137 4.323444 5.521534 5.573067 38 H 3.982391 2.865928 4.858600 5.029567 4.178410 39 H 3.355177 1.084344 6.524460 3.870433 2.149155 40 H 2.154283 3.869951 8.651723 1.083858 3.414817 41 H 3.846560 2.167045 8.857450 3.404513 1.084608 42 H 3.348613 4.590997 7.110499 3.981157 5.089897 43 H 7.567548 8.279122 2.219712 8.922184 9.548598 44 H 5.484112 4.605317 7.995017 5.958814 5.139729 45 H 9.245915 9.484279 2.740923 10.618165 10.833805 46 H 7.275035 6.488335 2.666107 8.525853 7.851135 47 H 11.234530 11.094402 4.655270 12.600871 12.476679 48 H 9.697450 8.689213 4.628206 10.915623 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854380 0.000000 23 C 4.711926 8.835272 0.000000 24 C 7.860855 2.536321 9.745506 0.000000 25 C 2.089868 7.649856 5.229778 8.000670 0.000000 26 C 8.956933 3.029839 11.059241 1.403628 9.169876 27 C 7.984118 3.768226 9.670124 1.403631 7.769292 28 C 10.004108 4.411476 12.148410 2.425153 10.005247 29 C 9.140072 4.951298 10.892668 2.426028 8.733894 30 C 10.089501 5.212497 12.076066 2.799648 9.809615 31 C 11.324911 6.617333 13.335411 4.228186 10.895566 32 H 4.797991 4.233724 4.857389 5.688930 5.924690 33 H 3.247188 3.775450 6.101291 4.632091 3.889985 34 H 2.645731 4.498228 5.139481 5.982649 4.132621 35 H 6.304956 4.871661 5.719068 4.864294 6.452202 36 H 5.961856 5.803167 4.322763 6.375346 6.415580 37 H 6.876256 4.697683 5.948853 5.370297 7.496912 38 H 3.670973 5.579729 5.075815 5.536898 3.129000 39 H 4.554012 7.206655 3.374995 7.310138 4.102694 40 H 4.638253 8.530997 2.164100 9.965655 5.933367 41 H 5.519580 9.390200 2.146743 9.746195 5.203565 42 H 1.080768 6.923068 4.803520 8.248522 3.149764 43 H 7.584804 1.081203 9.808184 2.945840 8.443540 44 H 3.135220 8.478641 5.778384 8.579138 1.081218 45 H 9.135714 2.738513 11.322699 2.164574 9.573137 46 H 7.326212 4.029110 8.748936 2.148171 7.002188 47 H 10.886875 5.076505 13.148642 3.409850 10.947482 48 H 9.442528 5.892867 11.027637 3.411086 8.807562 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430927 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717235 3.717186 2.451725 2.451520 1.428539 32 H 6.810287 6.134509 8.076437 7.512871 8.386328 33 H 5.732433 4.912362 6.826522 6.151669 7.009322 34 H 7.025589 6.429235 8.245510 7.742147 8.564224 35 H 6.188016 4.660965 7.125902 5.841616 6.979969 36 H 7.661225 6.340474 8.715633 7.574530 8.680491 37 H 6.510348 5.573653 7.606860 6.817916 7.743665 38 H 6.875150 5.164536 7.722431 6.240636 7.449097 39 H 8.704208 6.881849 9.575616 7.946618 9.241732 40 H 11.150171 10.190948 12.375716 11.515044 12.545936 41 H 11.133145 9.364081 12.047999 10.426540 11.729447 42 H 9.279947 8.532133 10.409034 9.746016 10.623474 43 H 2.927465 4.311184 4.259347 5.312262 5.292571 44 H 9.751022 8.197406 10.478111 9.043533 10.156521 45 H 1.085277 3.406938 2.133534 3.878283 3.390352 46 H 3.396501 1.084712 3.876821 2.149132 3.398943 47 H 2.149305 3.877403 1.085227 3.413110 2.159985 48 H 3.878453 2.150576 3.413196 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324237 3.300748 0.000000 34 H 9.927196 2.577939 1.778456 0.000000 35 H 8.219209 3.061658 4.289971 4.727906 0.000000 36 H 9.955399 2.501120 4.743208 4.519878 1.775655 37 H 9.049503 2.483791 4.906067 4.855768 1.774297 38 H 8.614336 4.033244 2.566970 3.473980 3.487216 39 H 10.381483 4.310791 4.507706 4.621129 3.491380 40 H 13.895591 4.521071 6.125969 4.662369 6.452125 41 H 12.859552 5.808978 6.569871 6.159171 5.526004 42 H 11.906695 4.727147 3.640891 2.544183 6.712149 43 H 6.626579 5.172263 4.590876 5.263712 5.934382 44 H 11.148161 6.857771 4.779967 5.184238 7.047479 45 H 4.583062 6.842576 5.943793 7.048324 6.647885 46 H 4.597579 5.563242 4.414398 5.917084 3.817598 47 H 2.673749 8.957177 7.721289 9.091356 8.142031 48 H 2.673389 8.041726 6.638476 8.268370 6.066517 36 37 38 39 40 36 H 0.000000 37 H 1.774328 0.000000 38 H 3.983664 4.822042 0.000000 39 H 3.134705 4.672879 2.394303 0.000000 40 H 4.960418 6.180211 6.006810 4.954213 0.000000 41 H 4.505676 6.274819 4.731284 2.501033 4.303222 42 H 6.195835 7.016234 4.496625 5.224603 4.234995 43 H 6.849161 5.674812 6.556702 8.261340 9.376346 44 H 7.091779 8.242653 3.647722 4.459291 6.724873 45 H 7.970230 6.712383 7.409692 9.223333 11.207288 46 H 5.513838 4.974264 4.243778 5.854381 9.416647 47 H 9.700528 8.515499 8.757893 10.637981 13.290560 48 H 7.822033 7.237445 6.325707 7.910756 11.840320 41 42 43 44 45 41 H 0.000000 42 H 5.989490 0.000000 43 H 10.433092 7.587705 0.000000 44 H 5.408669 4.166922 9.274845 0.000000 45 H 11.589762 9.338249 2.281066 10.236650 0.000000 46 H 8.334836 7.936840 4.777693 7.401779 4.298911 47 H 13.105136 11.247214 4.716006 11.429509 2.459398 48 H 10.352036 10.137535 6.332115 8.996900 4.963570 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484733 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627992 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1362795630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0820226678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000003 -0.000003 -0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1701. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1701. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001367 -0.000001613 -0.000001239 2 9 0.000000794 -0.000001214 0.000001020 3 9 -0.000001110 0.000000815 0.000002545 4 8 -0.000000644 0.000000677 0.000000470 5 7 0.000000068 -0.000000104 0.000002768 6 7 -0.000000194 -0.000000286 -0.000001172 7 7 -0.000000431 0.000000230 0.000002911 8 7 0.000000057 -0.000000468 0.000004103 9 7 -0.000001191 0.000001092 -0.000003252 10 6 -0.000000481 -0.000000078 0.000000902 11 6 0.000000414 -0.000000393 -0.000000854 12 6 0.000000640 -0.000001020 0.000001085 13 6 -0.000000137 0.000000342 0.000001008 14 6 -0.000000466 0.000000808 -0.000001057 15 6 0.000000642 -0.000000498 -0.000001539 16 6 0.000000692 -0.000000283 0.000001426 17 6 -0.000000542 0.000001107 0.000001729 18 6 0.000000890 -0.000000574 -0.000001739 19 6 -0.000000447 -0.000000225 0.000001508 20 6 -0.000001095 0.000001322 0.000001885 21 6 0.000001002 -0.000001344 0.000002949 22 6 0.000001015 -0.000001728 -0.000002042 23 6 0.000000098 0.000000748 0.000002716 24 6 0.000000115 -0.000000394 -0.000002321 25 6 0.000000161 0.000000303 0.000003416 26 6 0.000000475 -0.000000660 -0.000003004 27 6 -0.000000335 0.000000479 -0.000001534 28 6 0.000000112 -0.000000377 -0.000003267 29 6 -0.000000664 0.000000945 -0.000002316 30 6 -0.000000547 0.000000415 -0.000002630 31 6 0.000000210 0.000001227 -0.000003612 32 1 0.000000539 -0.000000810 -0.000000486 33 1 0.000000564 -0.000000789 0.000000868 34 1 0.000000906 -0.000001293 0.000001137 35 1 -0.000000800 0.000001056 -0.000001291 36 1 -0.000000625 0.000000762 -0.000000973 37 1 -0.000000145 0.000000272 -0.000002208 38 1 -0.000000598 0.000000868 0.000001253 39 1 -0.000001231 0.000001650 0.000001296 40 1 0.000000575 -0.000000694 0.000002084 41 1 -0.000001438 0.000002022 0.000002342 42 1 0.000001021 -0.000001508 0.000003125 43 1 0.000001568 -0.000002092 -0.000002206 44 1 -0.000000730 0.000000819 0.000004298 45 1 0.000001114 -0.000001429 -0.000002952 46 1 -0.000000672 0.000000975 -0.000001567 47 1 0.000000616 -0.000000717 -0.000003569 48 1 -0.000001130 0.000001657 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004298 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000107 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 21 DE= -1.21D-10 DEPred=-1.69D-10 R= 7.15D-01 Trust test= 7.15D-01 RLast= 2.64D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00122 0.00225 0.00342 0.00378 0.00650 Eigenvalues --- 0.00760 0.01020 0.01230 0.01422 0.01530 Eigenvalues --- 0.01810 0.01863 0.01906 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02159 0.02168 0.02174 Eigenvalues --- 0.02179 0.02197 0.02199 0.02201 0.02222 Eigenvalues --- 0.02231 0.02244 0.02251 0.02256 0.02266 Eigenvalues --- 0.02442 0.02469 0.02511 0.02812 0.04076 Eigenvalues --- 0.04918 0.05181 0.05395 0.05608 0.05649 Eigenvalues --- 0.05701 0.05777 0.06061 0.06700 0.06830 Eigenvalues --- 0.07853 0.08255 0.08568 0.09186 0.12762 Eigenvalues --- 0.14893 0.15445 0.15918 0.15977 0.15999 Eigenvalues --- 0.16000 0.16004 0.16004 0.16008 0.16018 Eigenvalues --- 0.16053 0.16114 0.16327 0.16380 0.17149 Eigenvalues --- 0.17601 0.19435 0.20464 0.21811 0.22128 Eigenvalues --- 0.22610 0.22774 0.23382 0.23933 0.24183 Eigenvalues --- 0.24418 0.24724 0.24931 0.24999 0.25110 Eigenvalues --- 0.25240 0.25656 0.25874 0.26466 0.27536 Eigenvalues --- 0.28004 0.28816 0.29989 0.31179 0.32115 Eigenvalues --- 0.32986 0.33531 0.34256 0.34452 0.34460 Eigenvalues --- 0.34609 0.34631 0.34853 0.35330 0.35345 Eigenvalues --- 0.35365 0.35420 0.35474 0.35495 0.35556 Eigenvalues --- 0.35570 0.35898 0.35943 0.36137 0.36256 Eigenvalues --- 0.37024 0.41199 0.41547 0.42281 0.42879 Eigenvalues --- 0.43009 0.44648 0.44948 0.45682 0.46355 Eigenvalues --- 0.46532 0.46918 0.47319 0.47446 0.47862 Eigenvalues --- 0.48984 0.49457 0.49612 0.50446 0.52091 Eigenvalues --- 0.52920 0.53857 0.56187 0.56873 0.61312 Eigenvalues --- 0.65009 0.66944 1.26913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.24406062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57167 0.42833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 -0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 -0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 -0.00000 0.00000 0.00000 2.73029 R9 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.152247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632374 2.627215 2 9 0 -3.562718 -1.019373 1.751029 3 9 0 -6.953502 -0.906467 -1.481395 4 8 0 -0.769920 0.276136 -1.203121 5 7 0 -2.139458 1.986226 0.764323 6 7 0 1.556498 -1.068165 0.257564 7 7 0 -1.855731 2.696818 -0.348932 8 7 0 -3.727028 3.486205 0.631627 9 7 0 8.614132 0.926842 -1.746304 10 6 0 -1.497959 -0.215955 -0.101466 11 6 0 -0.872971 -1.582246 0.305326 12 6 0 -1.382471 0.793797 1.068547 13 6 0 -2.971772 -0.418658 -0.466350 14 6 0 -0.802243 -2.536013 -0.888554 15 6 0 0.489481 -1.405530 0.914390 16 6 0 -3.934363 -0.804103 0.467461 17 6 0 -3.417749 -0.207625 -1.772134 18 6 0 2.656133 -0.963916 1.077844 19 6 0 -5.274463 -0.974710 0.158351 20 6 0 -4.752254 -0.367613 -2.134349 21 6 0 -3.261645 2.458891 1.325469 22 6 0 2.412123 -1.233182 2.402276 23 6 0 -5.660246 -0.748768 -1.156411 24 6 0 3.943311 -0.572076 0.491431 25 6 0 -2.836600 3.584768 -0.383123 26 6 0 5.139768 -0.644748 1.221759 27 6 0 3.983330 -0.109723 -0.833260 28 6 0 6.342745 -0.258777 0.652453 29 6 0 5.180910 0.277407 -1.414440 30 6 0 6.368265 0.205823 -0.671543 31 6 0 7.606040 0.603031 -1.263879 32 1 0 -1.530802 -2.008690 1.069478 33 1 0 -0.332057 1.063937 1.199488 34 1 0 -1.766354 0.383443 2.001128 35 1 0 -0.133938 -2.135060 -1.652020 36 1 0 -1.794042 -2.674783 -1.326900 37 1 0 -0.424301 -3.510974 -0.570042 38 1 0 -0.985788 1.225718 -1.277567 39 1 0 -2.686390 0.084259 -2.517599 40 1 0 -5.988680 -1.270772 0.917950 41 1 0 -5.088630 -0.201839 -3.152064 42 1 0 -3.687838 2.036026 2.224137 43 1 0 3.095437 -1.208804 3.239825 44 1 0 -2.900945 4.328221 -1.165536 45 1 0 5.137315 -1.016726 2.241294 46 1 0 3.057959 -0.056551 -1.396696 47 1 0 7.264296 -0.319335 1.222360 48 1 0 5.204646 0.636828 -2.438262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771405 4.686014 0.000000 4 O 4.545421 4.266739 6.301799 0.000000 5 N 4.998344 3.468844 6.048632 2.944635 0.000000 6 N 2.562168 5.332840 8.687360 3.058262 4.821431 7 N 5.869599 4.597142 6.344557 2.787172 1.350844 8 N 7.094657 4.645459 5.845560 4.734484 2.188133 9 N 9.345173 12.817752 15.677450 9.422255 11.093477 10 C 3.815709 2.887983 5.669565 1.409197 2.451675 11 C 2.840249 3.105097 6.373533 2.395749 3.814270 12 C 3.593713 2.916650 6.358419 2.409080 1.444807 13 C 4.998476 2.372097 4.137928 2.423576 2.826795 14 C 3.952752 4.109479 6.391000 2.829873 4.997078 15 C 1.749151 4.155647 7.834976 2.982942 4.293931 16 C 5.235167 1.353516 3.594958 3.737842 3.331028 17 C 6.233378 3.618374 3.615863 2.751145 3.588959 18 C 2.536710 6.255427 9.944752 4.298647 5.639089 19 C 6.554956 2.338523 2.347892 4.869202 4.354607 20 C 7.394578 4.115331 2.358433 4.140118 4.557363 21 C 5.884149 3.517111 5.730091 4.167359 1.340747 22 C 1.712500 6.014031 10.144190 5.040072 5.810711 23 C 7.506172 3.595282 1.342757 4.996788 4.854416 24 C 3.975696 7.624116 11.079008 5.079913 6.604503 25 C 7.016485 5.126398 6.190822 3.986302 2.087576 26 C 4.702662 8.726611 12.394464 6.453874 7.753606 27 C 4.966883 8.028005 10.984953 4.783208 6.665869 28 C 6.077045 9.995178 13.481951 7.370163 8.774982 29 C 6.285576 9.388976 12.192211 5.954582 7.826548 30 C 6.759459 10.295357 13.392630 7.158296 8.809817 31 C 8.183990 11.681739 14.639200 8.382557 10.049953 32 H 2.797389 2.360496 6.093236 3.311205 4.052522 33 H 3.241233 3.883497 7.410342 2.566102 2.075255 34 H 3.293689 2.292895 6.379525 3.357321 2.058593 35 H 4.400837 4.958028 6.931451 2.533742 5.181295 36 H 4.822376 3.916918 5.456266 3.126031 5.120305 37 H 3.893463 4.630886 7.088334 3.855184 5.911133 38 H 5.144997 4.566551 6.340455 0.976652 2.465489 39 H 6.427111 4.495236 4.501501 2.331850 3.832444 40 H 6.973152 2.577307 2.611601 5.841859 5.044616 41 H 8.347280 5.199720 2.601035 4.762152 5.368737 42 H 5.781110 3.094342 5.749244 4.832965 2.128619 43 H 2.449356 6.825205 11.106868 6.073368 6.613656 44 H 7.958095 6.127075 6.627590 4.578435 3.128763 45 H 4.435177 8.713836 12.651420 6.959232 8.009406 46 H 4.893488 7.393819 10.047830 3.847182 5.987994 47 H 6.780615 10.862494 14.484503 8.413452 9.693090 48 H 7.109493 9.856968 12.293003 6.111555 8.124855 6 7 8 9 10 6 N 0.000000 7 N 5.117250 0.000000 8 N 6.985547 2.255301 0.000000 9 N 7.603009 10.709972 12.826111 0.000000 10 C 3.191374 2.945079 4.383169 10.308533 0.000000 11 C 2.483722 4.438948 5.825918 10.025458 1.556548 12 C 3.572413 2.419651 3.596792 10.386200 1.549796 13 C 4.631537 3.311424 4.126006 11.733790 1.531782 14 C 3.005299 5.365031 6.865307 10.069519 2.546802 15 C 1.297598 4.891346 6.464362 8.861670 2.529223 16 C 5.501212 4.152548 4.298452 12.859302 2.570149 17 C 5.440895 3.591823 4.417930 12.085273 2.544955 18 C 1.375836 5.982774 7.794064 6.859192 4.382544 19 C 6.832321 5.042339 4.745346 14.146967 3.860726 20 C 6.783242 4.579115 4.853208 13.434525 3.840059 21 C 6.065892 2.199277 1.324150 12.361919 3.507355 22 C 2.314976 6.420952 7.943362 7.767968 4.753127 23 C 7.360891 5.196000 4.986924 14.384488 4.326827 24 C 2.449016 6.709752 8.678906 5.391732 5.485049 25 C 6.431141 1.323528 1.353623 11.833938 4.039404 26 C 3.734807 7.910130 9.799649 4.832235 6.781903 27 C 2.828078 6.496606 8.632857 4.832436 5.530944 28 C 4.870237 8.772305 10.743634 3.509833 7.876983 29 C 4.212188 7.516860 9.686803 3.509830 6.824558 30 C 5.063535 8.599026 10.694583 2.592084 7.898123 31 C 6.457914 9.733766 11.846691 1.163544 9.214377 32 H 3.327944 4.925371 5.933717 10.930035 2.141515 33 H 2.999953 2.717626 4.209000 9.419702 2.165624 34 H 4.023496 3.298860 3.917513 11.049571 2.202774 35 H 2.764480 5.292415 7.051522 9.268918 2.819173 36 H 4.039537 5.460249 6.747595 11.021691 2.763184 37 H 3.252047 6.374524 7.830232 10.137607 3.497063 38 H 3.752565 1.945070 4.033512 9.616003 1.929755 39 H 5.199203 3.495508 4.751189 11.358108 2.709280 40 H 7.576732 5.867540 5.275024 15.005661 4.724238 41 H 7.518897 5.168307 5.456368 13.820845 4.711610 42 H 6.403629 3.227065 2.154215 12.974326 3.908378 43 H 3.358868 7.255834 8.682848 7.738117 5.766217 44 H 7.142478 2.102567 2.149698 12.020968 4.873413 45 H 4.093908 8.330809 10.071941 5.636191 7.082133 46 H 2.452412 5.729154 7.918413 5.653348 4.739136 47 H 5.836998 9.733501 11.646472 3.491129 8.862297 48 H 4.845974 7.645769 9.864987 3.491061 7.149319 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520791 2.520285 0.000000 14 C 1.529714 3.905707 3.060769 0.000000 15 C 1.502818 2.892232 3.854949 2.489408 0.000000 16 C 3.162897 3.070300 1.395405 3.827332 4.486854 17 C 3.561084 3.635199 1.395888 3.611506 4.890688 18 C 3.665200 4.404539 5.861327 4.277683 2.217233 19 C 4.445654 4.370776 2.449864 4.851230 5.829259 20 C 4.740905 4.791957 2.440275 4.675099 6.152062 21 C 4.803879 2.523855 3.402196 5.991630 5.401267 22 C 3.912913 4.504045 6.154575 4.781117 2.437224 23 C 5.074383 5.062539 2.795183 5.183260 6.522169 24 C 4.924596 5.528348 6.982783 5.318053 3.578056 25 C 5.570263 3.465740 4.006572 6.469778 6.135912 26 C 6.154005 6.680755 8.288420 6.583145 4.722122 27 C 5.200804 5.764117 6.971622 5.365786 4.115869 28 C 7.344292 7.807689 9.382831 7.655806 5.970289 29 C 6.562422 7.036324 8.237087 6.632497 5.501385 30 C 7.522430 7.965396 9.363139 7.679905 6.298551 31 C 8.895587 9.288161 10.656923 8.982967 7.708735 32 H 1.094772 2.806411 2.638819 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188154 2.618104 34 H 2.745507 1.088790 2.860917 4.219360 3.077371 35 H 2.164019 4.187902 3.522095 1.090998 2.739950 36 H 2.169371 4.235399 2.686576 1.093192 3.442218 37 H 2.165079 4.704691 4.007839 1.093086 2.733392 38 H 3.225359 2.418297 2.702994 3.786244 3.728882 39 H 3.746283 3.881249 2.131195 3.615194 4.907563 40 H 5.161667 5.049979 3.426969 5.635905 6.479563 41 H 5.624131 5.704425 3.426537 5.380052 7.007157 42 H 4.969629 2.862383 3.711731 6.238514 5.568639 43 H 4.949647 5.364375 7.153397 5.830687 3.498193 44 H 6.419481 4.448488 4.798618 7.183243 6.978322 45 H 6.339662 6.867382 8.570082 6.883497 4.849144 46 H 4.547178 5.149556 6.111818 4.615961 3.709170 47 H 8.285590 8.719478 10.374907 8.627785 6.868245 48 H 7.027730 7.464077 8.476809 6.967871 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620631 6.751769 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096787 2.428527 0.000000 21 C 3.440329 4.090211 6.840835 4.147676 4.709711 22 C 6.648722 7.243264 1.373378 8.011593 8.523994 23 C 2.370378 2.387623 8.613962 1.388696 1.387837 24 C 7.881127 7.709848 1.467735 9.232574 9.085669 25 C 4.603343 4.080359 7.279770 5.198577 4.728407 26 C 9.106823 9.076650 2.508191 10.473583 10.449515 27 C 8.053814 7.461035 2.478591 9.350842 8.835710 28 C 10.293229 10.057260 3.777471 11.649731 11.440153 29 C 9.370135 8.619753 3.758571 10.646892 9.980084 30 C 10.414481 9.856384 4.267149 11.731816 11.230964 31 C 11.754084 11.065235 5.695662 13.054477 12.426878 32 H 2.755097 3.857352 4.315328 3.989269 4.830672 33 H 4.123353 4.468657 3.613345 5.446781 5.718561 34 H 2.909066 4.161006 4.714469 4.188942 5.155759 35 H 4.550482 3.809573 4.075320 5.572150 4.968435 36 H 3.361570 2.986892 5.339842 4.148440 3.837450 37 H 4.552373 4.617127 4.323437 5.521527 5.573055 38 H 3.982385 2.865921 4.858605 5.029560 4.178402 39 H 3.355177 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348585 4.590981 7.110528 3.981129 5.089879 43 H 7.567554 8.279111 2.219712 8.922192 9.548591 44 H 5.484103 4.605317 7.995035 5.958803 5.139727 45 H 9.245920 9.484269 2.740925 10.618170 10.833797 46 H 7.275059 6.488341 2.666106 8.525869 7.851134 47 H 11.234538 11.094393 4.655270 12.600878 12.476670 48 H 9.697474 8.689218 4.628206 10.915639 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854383 0.000000 23 C 4.711909 8.835273 0.000000 24 C 7.860902 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229769 8.000711 0.000000 26 C 8.956957 3.029839 11.059241 1.403627 9.169891 27 C 7.984207 3.768228 9.670127 1.403630 7.769384 28 C 10.004148 4.411477 12.148410 2.425153 10.005280 29 C 9.140171 4.951301 10.892671 2.426029 8.733998 30 C 10.089575 5.212500 12.076067 2.799649 9.809688 31 C 11.324996 6.617337 13.335414 4.228188 10.895651 32 H 4.797982 4.233725 4.857395 5.688930 5.924688 33 H 3.247192 3.775444 6.101291 4.632133 3.889984 34 H 2.645732 4.498229 5.139489 5.982681 4.132621 35 H 6.304949 4.871666 5.719048 4.864284 6.452201 36 H 5.961840 5.803171 4.322746 6.375337 6.415576 37 H 6.876247 4.697693 5.948842 5.370278 7.496911 38 H 3.670972 5.579716 5.075808 5.536916 3.129001 39 H 4.554006 7.206640 3.374995 7.310128 4.102696 40 H 4.638230 8.531010 2.164100 9.965668 5.933352 41 H 5.519571 9.390190 2.146743 9.746184 5.203563 42 H 1.080768 6.923076 4.803496 8.248570 3.149764 43 H 7.584803 1.081203 9.808185 2.945842 8.443527 44 H 3.135220 8.478631 5.778377 8.579178 1.081219 45 H 9.135709 2.738510 11.322699 2.164574 9.573120 46 H 7.326324 4.029113 8.748942 2.148171 7.002310 47 H 10.886901 5.076505 13.148640 3.409850 10.947497 48 H 9.442651 5.892870 11.027642 3.411086 8.807699 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385726 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134505 8.076438 7.512867 8.386327 33 H 5.732449 4.912444 6.826551 6.151752 7.009381 34 H 7.025604 6.429295 8.245535 7.742211 8.564271 35 H 6.188021 4.660929 7.125900 5.841579 6.979950 36 H 7.661229 6.340445 8.715631 7.574500 8.680474 37 H 6.510351 5.573600 7.606852 6.817861 7.743632 38 H 6.875152 5.164586 7.722442 6.240689 7.449131 39 H 8.704194 6.881845 9.575603 7.946614 9.241724 40 H 11.150182 10.190965 12.375729 11.515062 12.545952 41 H 11.133132 9.364070 12.047985 10.426528 11.729434 42 H 9.279975 8.532218 10.409078 9.746111 10.623549 43 H 2.927463 4.311190 4.259349 5.312269 5.292577 44 H 9.751034 8.197499 10.478141 9.043640 10.156596 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149132 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159984 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324302 3.300747 0.000000 34 H 9.927248 2.577937 1.778456 0.000000 35 H 8.219188 3.061659 4.289980 4.727910 0.000000 36 H 9.955380 2.501120 4.743212 4.519876 1.775655 37 H 9.049466 2.483793 4.906073 4.855770 1.774296 38 H 8.614374 4.033244 2.566970 3.473982 3.487219 39 H 10.381476 4.310794 4.507703 4.621133 3.491362 40 H 13.895609 4.521079 6.125970 4.662375 6.452112 41 H 12.859538 5.808982 6.569869 6.159177 5.525979 42 H 11.906780 4.727132 3.640896 2.544183 6.712135 43 H 6.626586 5.172264 4.590865 5.263709 5.934388 44 H 11.148249 6.857771 4.779966 5.184239 7.047481 45 H 4.583062 6.842582 5.943782 7.048318 6.647907 46 H 4.597580 5.563235 4.414507 5.917161 3.817537 47 H 2.673749 8.957179 7.721305 9.091371 8.142038 48 H 2.673390 8.041720 6.638578 8.268447 6.066466 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983669 4.822044 0.000000 39 H 3.134703 4.672871 2.394297 0.000000 40 H 4.960402 6.180205 6.006803 4.954213 0.000000 41 H 4.505662 6.274805 4.731276 2.501031 4.303222 42 H 6.195809 7.016218 4.496621 5.224592 4.234963 43 H 6.849166 5.674825 6.556686 8.261324 9.376360 44 H 7.091779 8.242654 3.647725 4.459296 6.724860 45 H 7.970249 6.712411 7.409678 9.223318 11.207298 46 H 5.513793 4.974186 4.243854 5.854382 9.416665 47 H 9.700533 8.515503 8.757895 10.637967 13.290571 48 H 7.821990 7.237372 6.325779 7.910756 11.840339 41 42 43 44 45 41 H 0.000000 42 H 5.989474 0.000000 43 H 10.433081 7.587711 0.000000 44 H 5.408669 4.166923 9.274829 0.000000 45 H 11.589750 9.338250 2.281057 10.236629 0.000000 46 H 8.334827 7.936944 4.777700 7.401904 4.298911 47 H 13.105120 11.247245 4.716005 11.429521 2.459397 48 H 10.352024 10.137651 6.332123 8.997044 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484733 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356807772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814238438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2447 949. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001048 -0.000001357 -0.000001425 2 9 0.000000738 -0.000001277 0.000000933 3 9 -0.000000995 0.000000817 0.000002623 4 8 -0.000000100 0.000000849 0.000000294 5 7 0.000000606 -0.000000521 0.000002501 6 7 -0.000000064 0.000000148 -0.000001077 7 7 -0.000000556 -0.000000070 0.000002230 8 7 0.000000022 -0.000000786 0.000003403 9 7 -0.000001110 0.000001183 -0.000003353 10 6 -0.000000436 -0.000000226 0.000001042 11 6 0.000000372 -0.000000089 -0.000000854 12 6 0.000000727 -0.000000866 0.000001134 13 6 -0.000000283 0.000000305 0.000000873 14 6 -0.000000522 0.000000534 -0.000001172 15 6 0.000000676 -0.000000946 -0.000001092 16 6 0.000000251 -0.000000435 0.000001838 17 6 -0.000000847 0.000001131 0.000001374 18 6 0.000000476 -0.000000743 -0.000001884 19 6 -0.000000188 -0.000000214 0.000001701 20 6 -0.000001288 0.000001295 0.000002069 21 6 0.000000959 -0.000001074 0.000003379 22 6 0.000001239 -0.000001933 -0.000001987 23 6 0.000000129 0.000000830 0.000002305 24 6 0.000000248 -0.000000280 -0.000002252 25 6 0.000000096 0.000000808 0.000004358 26 6 0.000000880 -0.000000664 -0.000002917 27 6 -0.000000340 0.000000680 -0.000002153 28 6 0.000000038 -0.000000509 -0.000003038 29 6 -0.000000683 0.000000901 -0.000002086 30 6 -0.000000392 0.000000558 -0.000002932 31 6 -0.000000289 0.000000996 -0.000003261 32 1 0.000000534 -0.000000741 -0.000000523 33 1 0.000000490 -0.000000683 0.000000899 34 1 0.000000855 -0.000001435 0.000001100 35 1 -0.000000730 0.000001127 -0.000001353 36 1 -0.000000583 0.000000787 -0.000000891 37 1 -0.000000175 0.000000407 -0.000002160 38 1 -0.000000477 0.000000926 0.000001371 39 1 -0.000001233 0.000001550 0.000001393 40 1 0.000000532 -0.000000708 0.000002110 41 1 -0.000001480 0.000002029 0.000002303 42 1 0.000000929 -0.000001405 0.000003262 43 1 0.000001648 -0.000002077 -0.000002243 44 1 -0.000000655 0.000000684 0.000004297 45 1 0.000001104 -0.000001470 -0.000002984 46 1 -0.000000577 0.000000996 -0.000001508 47 1 0.000000619 -0.000000751 -0.000003542 48 1 -0.000001211 0.000001717 -0.000002102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004358 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000112 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -1.23D-11 DEPred=-4.15D-11 R= 2.96D-01 Trust test= 2.96D-01 RLast= 1.07D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00141 0.00283 0.00331 0.00368 0.00623 Eigenvalues --- 0.00750 0.01015 0.01215 0.01428 0.01528 Eigenvalues --- 0.01815 0.01859 0.01895 0.02044 0.02059 Eigenvalues --- 0.02122 0.02129 0.02155 0.02167 0.02168 Eigenvalues --- 0.02175 0.02196 0.02199 0.02202 0.02222 Eigenvalues --- 0.02235 0.02244 0.02255 0.02266 0.02409 Eigenvalues --- 0.02442 0.02506 0.02720 0.03031 0.04057 Eigenvalues --- 0.04911 0.05197 0.05372 0.05591 0.05645 Eigenvalues --- 0.05687 0.05778 0.06196 0.06691 0.06795 Eigenvalues --- 0.07871 0.08301 0.08599 0.09155 0.12720 Eigenvalues --- 0.14556 0.15136 0.15730 0.15952 0.15997 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16010 Eigenvalues --- 0.16026 0.16099 0.16190 0.16347 0.17091 Eigenvalues --- 0.17490 0.19440 0.20498 0.21774 0.22135 Eigenvalues --- 0.22580 0.22772 0.23237 0.23974 0.24067 Eigenvalues --- 0.24336 0.24660 0.24938 0.24994 0.25045 Eigenvalues --- 0.25342 0.25658 0.25862 0.26351 0.27606 Eigenvalues --- 0.27970 0.28666 0.30022 0.31759 0.32067 Eigenvalues --- 0.32819 0.33590 0.34273 0.34434 0.34454 Eigenvalues --- 0.34542 0.34609 0.34884 0.35117 0.35344 Eigenvalues --- 0.35352 0.35395 0.35426 0.35502 0.35562 Eigenvalues --- 0.35579 0.35901 0.36003 0.36017 0.36275 Eigenvalues --- 0.36980 0.40806 0.41557 0.42250 0.42411 Eigenvalues --- 0.42994 0.44730 0.44957 0.45480 0.46287 Eigenvalues --- 0.46525 0.46552 0.47220 0.47424 0.47625 Eigenvalues --- 0.48942 0.49490 0.49618 0.50308 0.52061 Eigenvalues --- 0.52745 0.53754 0.55733 0.56278 0.60963 Eigenvalues --- 0.65140 0.66426 1.26239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.65330308D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66647 0.33353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 -0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 -0.00000 -0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 -0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 -0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 -0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69955 0.00000 -0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 -0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 0.00000 2.26706 A6 1.95534 0.00000 -0.00000 0.00000 0.00000 1.95534 A7 1.79112 0.00000 -0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 -0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92592 0.00000 -0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 -0.00000 0.00000 0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 -0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 -0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 -0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 -0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 -0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 -0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 -0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 -0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 -0.00000 0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 -0.00000 0.00000 2.10884 A59 2.25277 -0.00000 -0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 -0.00000 0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12947 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 -0.00000 0.00000 -0.00000 2.12449 A64 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A65 2.07579 0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 -0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 -0.00000 0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 0.00000 0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 -0.00000 0.00000 0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 -0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D1 0.00513 -0.00000 -0.00000 -0.00001 -0.00001 0.00513 D2 -3.12660 -0.00000 -0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00433 0.00000 0.00000 0.00001 0.00001 -0.00432 D4 3.12624 0.00000 -0.00000 0.00000 0.00000 3.12624 D5 -2.85327 0.00000 0.00000 0.00001 0.00001 -2.85326 D6 -0.76868 0.00000 0.00000 0.00000 0.00001 -0.76867 D7 1.34106 0.00000 0.00000 0.00000 0.00001 1.34106 D8 3.00623 0.00000 0.00000 0.00000 0.00001 3.00623 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01153 0.00000 0.00000 -0.00000 0.00000 -1.01153 D11 1.06849 0.00000 0.00000 -0.00000 0.00000 1.06850 D12 3.13628 0.00000 0.00000 -0.00000 0.00000 3.13629 D13 1.94744 -0.00000 0.00001 -0.00000 0.00000 1.94744 D14 -2.25573 0.00000 0.00001 -0.00000 0.00000 -2.25572 D15 -0.18794 0.00000 0.00001 -0.00000 0.00000 -0.18793 D16 -0.02033 0.00000 0.00000 0.00000 0.00000 -0.02033 D17 3.12998 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D18 -2.99393 0.00000 -0.00000 0.00000 0.00000 -2.99393 D19 0.15638 0.00000 -0.00000 -0.00000 -0.00000 0.15638 D20 -0.00437 0.00000 0.00000 0.00001 0.00001 -0.00437 D21 3.12699 0.00000 0.00000 0.00000 0.00000 3.12699 D22 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D23 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D24 -0.00197 -0.00000 -0.00000 -0.00001 -0.00001 -0.00198 D25 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D26 0.01766 -0.00000 -0.00000 -0.00001 -0.00001 0.01765 D27 -3.13311 -0.00000 -0.00000 -0.00000 -0.00000 -3.13312 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D30 -0.93695 -0.00000 0.00000 -0.00000 -0.00000 -0.93695 D31 1.22093 -0.00000 0.00000 -0.00000 -0.00000 1.22093 D32 -3.01216 -0.00000 0.00000 -0.00000 -0.00000 -3.01216 D33 -3.00763 0.00000 0.00000 -0.00000 -0.00000 -3.00763 D34 -0.84975 0.00000 0.00000 -0.00000 -0.00000 -0.84975 D35 1.20034 0.00000 0.00000 -0.00000 -0.00000 1.20034 D36 1.16851 0.00000 0.00000 -0.00000 -0.00000 1.16851 D37 -2.95680 0.00000 0.00000 -0.00000 -0.00000 -2.95680 D38 -0.90670 0.00000 0.00000 -0.00000 -0.00000 -0.90670 D39 1.23611 0.00000 -0.00000 -0.00000 -0.00000 1.23610 D40 -0.84500 0.00000 -0.00000 -0.00000 -0.00000 -0.84501 D41 -2.95530 0.00000 -0.00000 -0.00000 -0.00000 -2.95530 D42 -2.98986 -0.00000 -0.00000 -0.00000 -0.00001 -2.98987 D43 1.21221 -0.00000 -0.00000 -0.00000 -0.00001 1.21221 D44 -0.89808 -0.00000 -0.00000 -0.00000 -0.00001 -0.89809 D45 -0.88621 -0.00000 -0.00000 -0.00000 -0.00000 -0.88622 D46 -2.96732 0.00000 -0.00000 -0.00000 -0.00000 -2.96733 D47 1.20557 -0.00000 -0.00000 -0.00000 -0.00001 1.20556 D48 -3.05739 -0.00000 -0.00000 -0.00000 -0.00000 -3.05740 D49 0.07275 -0.00000 -0.00000 -0.00000 -0.00001 0.07275 D50 1.15534 0.00000 -0.00000 -0.00000 -0.00000 1.15534 D51 -1.99769 0.00000 -0.00000 -0.00000 -0.00001 -1.99770 D52 -0.95618 -0.00000 -0.00000 -0.00000 -0.00000 -0.95619 D53 2.17396 -0.00000 -0.00000 -0.00000 -0.00001 2.17396 D54 1.11578 -0.00000 0.00000 -0.00001 -0.00001 1.11577 D55 -0.98281 -0.00000 0.00000 -0.00001 -0.00001 -0.98281 D56 -3.07503 -0.00000 0.00000 -0.00001 -0.00001 -3.07504 D57 -1.05366 -0.00000 -0.00000 -0.00001 -0.00001 -1.05367 D58 3.13094 0.00000 -0.00000 -0.00001 -0.00001 3.13094 D59 1.03872 -0.00000 -0.00000 -0.00001 -0.00001 1.03871 D60 -3.12179 -0.00000 0.00000 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-0.00260 D79 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D80 -3.13632 -0.00000 -0.00000 -0.00000 -0.00000 -3.13632 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00593 -0.00000 -0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 -0.00000 -0.00000 -0.00000 -0.00001 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13055 -0.00000 -0.00000 -0.00000 -0.00001 3.13054 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96801 0.00000 0.00001 -0.00000 0.00001 -2.96800 D90 0.17560 0.00000 0.00001 0.00000 0.00001 0.17561 D91 0.18809 0.00000 0.00001 -0.00000 0.00001 0.18810 D92 -2.95148 0.00000 0.00001 -0.00000 0.00001 -2.95147 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 -0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 -0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 -0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 -0.00000 0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 -0.00000 0.00000 0.00000 3.13908 D109 -0.00425 0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D119 3.13432 0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.239536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632380 2.627218 2 9 0 -3.562717 -1.019381 1.751029 3 9 0 -6.953506 -0.906463 -1.481389 4 8 0 -0.769918 0.276124 -1.203122 5 7 0 -2.139449 1.986226 0.764313 6 7 0 1.556494 -1.068164 0.257568 7 7 0 -1.855718 2.696811 -0.348945 8 7 0 -3.727011 3.486214 0.631608 9 7 0 8.614122 0.926864 -1.746302 10 6 0 -1.497959 -0.215962 -0.101466 11 6 0 -0.872973 -1.582252 0.305330 12 6 0 -1.382469 0.793794 1.068544 13 6 0 -2.971773 -0.418663 -0.466349 14 6 0 -0.802247 -2.536023 -0.888546 15 6 0 0.489479 -1.405535 0.914394 16 6 0 -3.934363 -0.804108 0.467463 17 6 0 -3.417751 -0.207626 -1.772132 18 6 0 2.656131 -0.963919 1.077845 19 6 0 -5.274464 -0.974711 0.158354 20 6 0 -4.752257 -0.367611 -2.134345 21 6 0 -3.261634 2.458900 1.325456 22 6 0 2.412124 -1.233194 2.402276 23 6 0 -5.660248 -0.748766 -1.156406 24 6 0 3.943308 -0.572075 0.491432 25 6 0 -2.836577 3.584771 -0.383138 26 6 0 5.139768 -0.644763 1.221753 27 6 0 3.983322 -0.109701 -0.833252 28 6 0 6.342743 -0.258786 0.652448 29 6 0 5.180901 0.277434 -1.414431 30 6 0 6.368258 0.205835 -0.671541 31 6 0 7.606032 0.603049 -1.263876 32 1 0 -1.530804 -2.008692 1.069485 33 1 0 -0.332055 1.063929 1.199488 34 1 0 -1.766359 0.383444 2.001124 35 1 0 -0.133950 -2.135068 -1.652018 36 1 0 -1.794048 -2.674800 -1.326886 37 1 0 -0.424298 -3.510980 -0.570034 38 1 0 -0.985778 1.225709 -1.277568 39 1 0 -2.686393 0.084257 -2.517599 40 1 0 -5.988679 -1.270774 0.917955 41 1 0 -5.088635 -0.201834 -3.152059 42 1 0 -3.687832 2.036042 2.224125 43 1 0 3.095440 -1.208818 3.239824 44 1 0 -2.900917 4.328222 -1.165553 45 1 0 5.137318 -1.016757 2.241283 46 1 0 3.057948 -0.056517 -1.396683 47 1 0 7.264297 -0.319356 1.222350 48 1 0 5.204632 0.636872 -2.438247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545421 4.266740 6.301802 0.000000 5 N 4.998348 3.468857 6.048634 2.944633 0.000000 6 N 2.562168 5.332834 8.687360 3.058255 4.821419 7 N 5.869600 4.597154 6.344562 2.787168 1.350844 8 N 7.094662 4.645480 5.845565 4.734481 2.188134 9 N 9.345173 12.817745 15.677446 9.422246 11.093454 10 C 3.815711 2.887983 5.669566 1.409198 2.451675 11 C 2.840248 3.105091 6.373534 2.395749 3.814270 12 C 3.593716 2.916654 6.358418 2.409080 1.444807 13 C 4.998478 2.372097 4.137929 2.423577 2.826797 14 C 3.952750 4.109471 6.391002 2.829872 4.997077 15 C 1.749151 4.155642 7.834978 2.982940 4.293929 16 C 5.235167 1.353516 3.594958 3.737843 3.331035 17 C 6.233381 3.618374 3.615863 2.751147 3.588955 18 C 2.536710 6.255423 9.944753 4.298643 5.639082 19 C 6.554957 2.338523 2.347892 4.869204 4.354613 20 C 7.394581 4.115331 2.358433 4.140120 4.557360 21 C 5.884155 3.517131 5.730093 4.167357 1.340747 22 C 1.712500 6.014030 10.144192 5.040073 5.810714 23 C 7.506173 3.595282 1.342758 4.996790 4.854417 24 C 3.975696 7.624111 11.079006 5.079907 6.604490 25 C 7.016488 5.126418 6.190836 3.986301 2.087577 26 C 4.702662 8.726609 12.394464 6.453870 7.753602 27 C 4.966883 8.027996 10.984950 4.783195 6.665842 28 C 6.077046 9.995175 13.481950 7.370157 8.774974 29 C 6.285575 9.388967 12.192207 5.954569 7.826520 30 C 6.759459 10.295351 13.392627 7.158287 8.809798 31 C 8.183990 11.681733 14.639197 8.382548 10.049932 32 H 2.797388 2.360489 6.093239 3.311205 4.052523 33 H 3.241232 3.883498 7.410341 2.566105 2.075254 34 H 3.293698 2.292895 6.379518 3.357321 2.058593 35 H 4.400840 4.958017 6.931445 2.533735 5.181288 36 H 4.822372 3.916907 5.456270 3.126038 5.120310 37 H 3.893458 4.630883 7.088345 3.855180 5.911133 38 H 5.144994 4.566557 6.340463 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832437 40 H 6.973151 2.577306 2.611602 5.841860 5.044624 41 H 8.347284 5.199720 2.601035 4.762155 5.368731 42 H 5.781120 3.094363 5.749243 4.832965 2.128619 43 H 2.449356 6.825206 11.106871 6.073370 6.613662 44 H 7.958096 6.127095 6.627606 4.578434 3.128764 45 H 4.435179 8.713837 12.651422 6.959232 8.009412 46 H 4.893488 7.393808 10.047825 3.847165 5.987958 47 H 6.780616 10.862493 14.484502 8.413449 9.693087 48 H 7.109492 9.856957 12.292997 6.111540 8.124818 6 7 8 9 10 6 N 0.000000 7 N 5.117235 0.000000 8 N 6.985534 2.255300 0.000000 9 N 7.603009 10.709943 12.826079 0.000000 10 C 3.191369 2.945078 4.383169 10.308526 0.000000 11 C 2.483722 4.438946 5.825919 10.025459 1.556547 12 C 3.572405 2.419652 3.596792 10.386188 1.549796 13 C 4.631534 3.311426 4.126009 11.733784 1.531782 14 C 3.005303 5.365028 6.865307 10.069526 2.546801 15 C 1.297597 4.891341 6.464361 8.861671 2.529222 16 C 5.501209 4.152556 4.298464 12.859296 2.570148 17 C 5.440894 3.591820 4.417925 12.085269 2.544956 18 C 1.375836 5.982764 7.794056 6.859193 4.382543 19 C 6.832318 5.042347 4.745359 14.146962 3.860726 20 C 6.783242 4.579113 4.853204 13.434521 3.840059 21 C 6.065882 2.199277 1.324150 12.361894 3.507355 22 C 2.314976 6.420953 7.943365 7.767968 4.753129 23 C 7.360890 5.196003 4.986928 14.384483 4.326827 24 C 2.449015 6.709735 8.678891 5.391732 5.485046 25 C 6.431126 1.323528 1.353623 11.833900 4.039407 26 C 3.734806 7.910122 9.799643 4.832235 6.781902 27 C 2.828080 6.496572 8.632824 4.832436 5.530935 28 C 4.870236 8.772292 10.743622 3.509833 7.876981 29 C 4.212189 7.516824 9.686766 3.509830 6.824550 30 C 5.063536 8.599000 10.694557 2.592084 7.898118 31 C 6.457915 9.733738 11.846661 1.163544 9.214371 32 H 3.327944 4.925371 5.933722 10.930036 2.141515 33 H 2.999942 2.717627 4.209000 9.419690 2.165625 34 H 4.023494 3.298860 3.917513 11.049565 2.202773 35 H 2.764489 5.292404 7.051513 9.268930 2.819167 36 H 4.039543 5.460254 6.747602 11.021702 2.763188 37 H 3.252047 6.374521 7.830235 10.137608 3.497063 38 H 3.752552 1.945065 4.033508 9.615982 1.929756 39 H 5.199203 3.495500 4.751178 11.358104 2.709281 40 H 7.576728 5.867550 5.275042 15.005655 4.724237 41 H 7.518898 5.168303 5.456359 13.820842 4.711611 42 H 6.403623 3.227064 2.154215 12.974307 3.908380 43 H 3.358867 7.255837 8.682854 7.738116 5.766220 44 H 7.142463 2.102568 2.149697 12.020925 4.873415 45 H 4.093906 8.330811 10.071948 5.636192 7.082136 46 H 2.452415 5.729109 7.918370 5.653348 4.739124 47 H 5.836997 9.733493 11.646467 3.491130 8.862296 48 H 4.845975 7.645723 9.864938 3.491061 7.149307 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905706 3.060769 0.000000 15 C 1.502818 2.892231 3.854949 2.489408 0.000000 16 C 3.162895 3.070301 1.395405 3.827328 4.486852 17 C 3.561088 3.635197 1.395888 3.611512 4.890691 18 C 3.665200 4.404536 5.861326 4.277685 2.217233 19 C 4.445653 4.370776 2.449864 4.851229 5.829258 20 C 4.740909 4.791955 2.440275 4.675105 6.152064 21 C 4.803880 2.523855 3.402198 5.991631 5.401266 22 C 3.912913 4.504050 6.154577 4.781115 2.437224 23 C 5.074384 5.062537 2.795182 5.183262 6.522170 24 C 4.924596 5.528341 6.982780 5.318056 3.578056 25 C 5.570265 3.465741 4.006580 6.469780 6.135910 26 C 6.154004 6.680756 8.288420 6.583143 4.722121 27 C 5.200805 5.764100 6.971615 5.365797 4.115870 28 C 7.344291 7.807686 9.382829 7.655806 5.970288 29 C 6.562423 7.036307 8.237080 6.632507 5.501385 30 C 7.522430 7.965385 9.363134 7.679911 6.298551 31 C 8.895588 9.288150 10.656918 8.982974 7.708735 32 H 1.094772 2.806409 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188152 2.618100 34 H 2.745508 1.088790 2.860913 4.219359 3.077374 35 H 2.164018 4.187898 3.522087 1.090998 2.739955 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704690 4.007843 1.093086 2.733389 38 H 3.225358 2.418295 2.702999 3.786244 3.728877 39 H 3.746288 3.881247 2.131195 3.615202 4.907567 40 H 5.161665 5.049979 3.426969 5.635901 6.479561 41 H 5.624136 5.704422 3.426537 5.380060 7.007160 42 H 4.969632 2.862384 3.711733 6.238517 5.568641 43 H 4.949647 5.364381 7.153400 5.830684 3.498193 44 H 6.419482 4.448489 4.798627 7.183245 6.978318 45 H 6.339660 6.867390 8.570084 6.883490 4.849143 46 H 4.547181 5.149532 6.111809 4.615979 3.709172 47 H 8.285589 8.719479 10.374906 8.627782 6.868244 48 H 7.027731 7.464054 8.476799 6.967886 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751770 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096788 2.428527 0.000000 21 C 3.440340 4.090206 6.840830 4.147686 4.709708 22 C 6.648723 7.243268 1.373378 8.011594 8.523997 23 C 2.370378 2.387623 8.613961 1.388695 1.387837 24 C 7.881124 7.709847 1.467735 9.232572 9.085668 25 C 4.603359 4.080361 7.279759 5.198595 4.728412 26 C 9.106822 9.076650 2.508191 10.473582 10.449515 27 C 8.053807 7.461030 2.478592 9.350836 8.835707 28 C 10.293226 10.057259 3.777470 11.649729 11.440153 29 C 9.370128 8.619748 3.758571 10.646886 9.980079 30 C 10.414477 9.856380 4.267149 11.731812 11.230962 31 C 11.754078 11.065231 5.695663 13.054473 12.426875 32 H 2.755095 3.857356 4.315327 3.989269 4.830676 33 H 4.123354 4.468658 3.613339 5.446781 5.718561 34 H 2.909061 4.161001 4.714472 4.188937 5.155752 35 H 4.550473 3.809568 4.075327 5.572142 4.968431 36 H 3.361566 2.986905 5.339845 4.148437 3.837461 37 H 4.552375 4.617137 4.323433 5.521533 5.573067 38 H 3.982391 2.865927 4.858595 5.029567 4.178409 39 H 3.355177 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348594 4.590976 7.110526 3.981136 5.089873 43 H 7.567556 8.279115 2.219712 8.922195 9.548595 44 H 5.484119 4.605320 7.995022 5.958822 5.139734 45 H 9.245921 9.484272 2.740925 10.618172 10.833799 46 H 7.275050 6.488334 2.666107 8.525862 7.851130 47 H 11.234537 11.094393 4.655269 12.600877 12.476670 48 H 9.697464 8.689211 4.628206 10.915631 10.012042 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711912 8.835275 0.000000 24 C 7.860890 2.536322 9.745505 0.000000 25 C 2.089868 7.649848 5.229781 8.000692 0.000000 26 C 8.956954 3.029839 11.059240 1.403627 9.169880 27 C 7.984179 3.768228 9.670123 1.403630 7.769347 28 C 10.004140 4.411477 12.148408 2.425153 10.005263 29 C 9.140140 4.951300 10.892666 2.426029 8.733956 30 C 10.089555 5.212500 12.076064 2.799649 9.809657 31 C 11.324972 6.617337 13.335410 4.228188 10.895616 32 H 4.797987 4.233724 4.857397 5.688929 5.924693 33 H 3.247190 3.775446 6.101290 4.632124 3.889984 34 H 2.645731 4.498240 5.139481 5.982681 4.132622 35 H 6.304943 4.871671 5.719042 4.864294 6.452194 36 H 5.961845 5.803169 4.322750 6.375342 6.415587 37 H 6.876251 4.697684 5.948851 5.370275 7.496913 38 H 3.670969 5.579713 5.075815 5.536901 3.128999 39 H 4.553998 7.206645 3.374994 7.310128 4.102691 40 H 4.638244 8.531010 2.164100 9.965664 5.933373 41 H 5.519563 9.390194 2.146743 9.746184 5.203564 42 H 1.080768 6.923084 4.803495 8.248562 3.149764 43 H 7.584811 1.081203 9.808188 2.945841 8.443528 44 H 3.135220 8.478629 5.778391 8.579156 1.081219 45 H 9.135717 2.738511 11.322700 2.164574 9.573121 46 H 7.326287 4.029113 8.748936 2.148171 7.002262 47 H 10.886898 5.076505 13.148640 3.409850 10.947486 48 H 9.442611 5.892870 11.027635 3.411086 8.807646 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810288 6.134506 8.076437 7.512869 8.386328 33 H 5.732449 4.912425 6.826548 6.151734 7.009370 34 H 7.025611 6.429285 8.245539 7.742200 8.564267 35 H 6.188026 4.660946 7.125907 5.841596 6.979962 36 H 7.661228 6.340459 8.715633 7.574514 8.680483 37 H 6.510341 5.573607 7.606844 6.817869 7.743632 38 H 6.875143 5.164562 7.722429 6.240664 7.449112 39 H 8.704195 6.881842 9.575603 7.946610 9.241722 40 H 11.150180 10.190958 12.375726 11.515055 12.545947 41 H 11.133133 9.364068 12.047984 10.426525 11.729432 42 H 9.279977 8.532195 10.409074 9.746086 10.623534 43 H 2.927464 4.311188 4.259349 5.312267 5.292576 44 H 9.751021 8.197459 10.478121 9.043594 10.156561 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324290 3.300743 0.000000 34 H 9.927244 2.577936 1.778456 0.000000 35 H 8.219200 3.061659 4.289978 4.727908 0.000000 36 H 9.955390 2.501117 4.743214 4.519875 1.775655 37 H 9.049467 2.483797 4.906069 4.855772 1.774296 38 H 8.614355 4.033244 2.566969 3.473980 3.487211 39 H 10.381473 4.310799 4.507704 4.621129 3.491361 40 H 13.895603 4.521077 6.125969 4.662369 6.452102 41 H 12.859536 5.808987 6.569868 6.159169 5.525977 42 H 11.906762 4.727138 3.640895 2.544182 6.712132 43 H 6.626585 5.172263 4.590869 5.263721 5.934393 44 H 11.148209 6.857776 4.779966 5.184239 7.047472 45 H 4.583063 6.842580 5.943789 7.048333 6.647907 46 H 4.597579 5.563238 4.414479 5.917144 3.817562 47 H 2.673750 8.957177 7.721305 9.091378 8.142042 48 H 2.673390 8.041722 6.638554 8.268431 6.066486 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822042 0.000000 39 H 3.134721 4.672881 2.394301 0.000000 40 H 4.960396 6.180208 6.006810 4.954214 0.000000 41 H 4.505676 6.274818 4.731282 2.501031 4.303222 42 H 6.195814 7.016226 4.496619 5.224584 4.234975 43 H 6.849163 5.674815 6.556683 8.261329 9.376361 44 H 7.091791 8.242656 3.647724 4.459292 6.724883 45 H 7.970243 6.712393 7.409674 9.223320 11.207299 46 H 5.513814 4.974204 4.243821 5.854377 9.416658 47 H 9.700532 8.515491 8.757885 10.637967 13.290569 48 H 7.822009 7.237385 6.325748 7.910749 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989465 0.000000 43 H 10.433085 7.587722 0.000000 44 H 5.408672 4.166923 9.274829 0.000000 45 H 11.589752 9.338262 2.281061 10.236628 0.000000 46 H 8.334824 7.936913 4.777699 7.401853 4.298911 47 H 13.105121 11.247247 4.716006 11.429507 2.459396 48 H 10.352019 10.137618 6.332121 8.996985 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627989 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358613656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816044487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001253 -0.000002061 -0.000001460 2 9 0.000000762 -0.000001225 0.000001036 3 9 -0.000000704 0.000000876 0.000002723 4 8 -0.000000484 0.000000725 0.000000495 5 7 0.000000368 -0.000000515 0.000002244 6 7 0.000000132 -0.000000350 -0.000001317 7 7 0.000000372 0.000000596 0.000002817 8 7 0.000000666 -0.000000201 0.000004432 9 7 -0.000000826 0.000001268 -0.000003488 10 6 -0.000000075 -0.000000052 0.000000731 11 6 0.000000187 -0.000000104 -0.000000664 12 6 0.000000520 -0.000000705 0.000001158 13 6 -0.000000231 0.000000293 0.000000965 14 6 -0.000000428 0.000000451 -0.000001318 15 6 0.000000468 -0.000000315 -0.000001033 16 6 0.000000123 -0.000000440 0.000001512 17 6 -0.000000874 0.000001147 0.000001434 18 6 0.000000403 -0.000000916 -0.000001909 19 6 0.000000183 -0.000000180 0.000001974 20 6 -0.000001058 0.000001324 0.000002089 21 6 0.000000299 -0.000001096 0.000003042 22 6 0.000001176 -0.000001307 -0.000001850 23 6 -0.000000439 0.000000712 0.000002087 24 6 0.000000320 -0.000000297 -0.000002165 25 6 -0.000000830 -0.000000403 0.000003593 26 6 0.000000839 -0.000000715 -0.000002781 27 6 -0.000000365 0.000000688 -0.000002321 28 6 0.000000235 -0.000000407 -0.000003079 29 6 -0.000000600 0.000000937 -0.000002074 30 6 -0.000000198 0.000000601 -0.000003074 31 6 -0.000000897 0.000000789 -0.000002940 32 1 0.000000615 -0.000000782 -0.000000621 33 1 0.000000513 -0.000000747 0.000000882 34 1 0.000000933 -0.000001385 0.000001076 35 1 -0.000000708 0.000001106 -0.000001339 36 1 -0.000000547 0.000000847 -0.000000840 37 1 -0.000000227 0.000000407 -0.000002109 38 1 -0.000000582 0.000000879 0.000001310 39 1 -0.000001161 0.000001596 0.000001411 40 1 0.000000455 -0.000000711 0.000002051 41 1 -0.000001512 0.000002016 0.000002271 42 1 0.000001009 -0.000001411 0.000003149 43 1 0.000001606 -0.000002069 -0.000002240 44 1 -0.000000546 0.000000689 0.000004293 45 1 0.000001076 -0.000001419 -0.000003065 46 1 -0.000000601 0.000000937 -0.000001444 47 1 0.000000586 -0.000000735 -0.000003579 48 1 -0.000001209 0.000001664 -0.000002066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004432 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000078 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= 1.64D-11 DEPred=-2.24D-11 R=-7.31D-01 Trust test=-7.31D-01 RLast= 5.27D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00129 0.00238 0.00337 0.00374 0.00623 Eigenvalues --- 0.00720 0.01021 0.01200 0.01434 0.01528 Eigenvalues --- 0.01813 0.01884 0.01907 0.02043 0.02059 Eigenvalues --- 0.02122 0.02129 0.02158 0.02167 0.02169 Eigenvalues --- 0.02184 0.02197 0.02202 0.02203 0.02222 Eigenvalues --- 0.02241 0.02246 0.02255 0.02269 0.02428 Eigenvalues --- 0.02482 0.02517 0.02668 0.02974 0.04080 Eigenvalues --- 0.04930 0.05193 0.05359 0.05610 0.05654 Eigenvalues --- 0.05685 0.05886 0.06287 0.06704 0.06821 Eigenvalues --- 0.07838 0.08402 0.08599 0.09154 0.12782 Eigenvalues --- 0.14579 0.15372 0.15789 0.15945 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16034 0.16109 0.16227 0.16384 0.17207 Eigenvalues --- 0.17539 0.19457 0.20454 0.21785 0.22103 Eigenvalues --- 0.22577 0.22781 0.23275 0.23961 0.24090 Eigenvalues --- 0.24416 0.24680 0.24947 0.24980 0.25026 Eigenvalues --- 0.25333 0.25658 0.25892 0.26434 0.27522 Eigenvalues --- 0.27955 0.28772 0.30190 0.31808 0.32192 Eigenvalues --- 0.32973 0.33741 0.34274 0.34452 0.34459 Eigenvalues --- 0.34592 0.34617 0.34889 0.35228 0.35345 Eigenvalues --- 0.35351 0.35392 0.35426 0.35505 0.35571 Eigenvalues --- 0.35598 0.35899 0.36002 0.36108 0.36302 Eigenvalues --- 0.36977 0.40966 0.41604 0.42325 0.42515 Eigenvalues --- 0.43054 0.44688 0.45011 0.45504 0.46297 Eigenvalues --- 0.46540 0.46716 0.47281 0.47429 0.47660 Eigenvalues --- 0.48969 0.49549 0.49642 0.51418 0.52111 Eigenvalues --- 0.52835 0.53803 0.55920 0.56219 0.61160 Eigenvalues --- 0.65479 0.66611 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.92435595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29153539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17843 A39 2.08190 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 -0.00000 0.00000 0.00000 0.00000 2.25278 A60 2.06871 -0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 -0.00000 -0.00000 2.12947 A63 2.12449 -0.00000 0.00000 0.00000 0.00000 2.12450 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A72 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08932 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 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3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.113682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632351 2.627218 2 9 0 -3.562722 -1.019412 1.751015 3 9 0 -6.953495 -0.906475 -1.481421 4 8 0 -0.769916 0.276157 -1.203101 5 7 0 -2.139473 1.986223 0.764344 6 7 0 1.556501 -1.068163 0.257564 7 7 0 -1.855737 2.696825 -0.348903 8 7 0 -3.727045 3.486201 0.631644 9 7 0 8.614142 0.926796 -1.746327 10 6 0 -1.497961 -0.215948 -0.101456 11 6 0 -0.872968 -1.582240 0.305326 12 6 0 -1.382487 0.793794 1.068566 13 6 0 -2.971771 -0.418655 -0.466351 14 6 0 -0.802238 -2.535997 -0.888561 15 6 0 0.489484 -1.405521 0.914390 16 6 0 -3.934364 -0.804122 0.467450 17 6 0 -3.417745 -0.207603 -1.772134 18 6 0 2.656136 -0.963907 1.077843 19 6 0 -5.274462 -0.974734 0.158331 20 6 0 -4.752247 -0.367594 -2.134356 21 6 0 -3.261666 2.458883 1.325484 22 6 0 2.412123 -1.233161 2.402278 23 6 0 -5.660240 -0.748772 -1.156428 24 6 0 3.943315 -0.572075 0.491427 25 6 0 -2.836606 3.584773 -0.383097 26 6 0 5.139766 -0.644700 1.221770 27 6 0 3.983343 -0.109779 -0.833283 28 6 0 6.342744 -0.258740 0.652460 29 6 0 5.180924 0.277338 -1.414468 30 6 0 6.368272 0.205801 -0.671557 31 6 0 7.606049 0.602996 -1.263898 32 1 0 -1.530797 -2.008692 1.069476 33 1 0 -0.332076 1.063935 1.199520 34 1 0 -1.766379 0.383431 2.001140 35 1 0 -0.133948 -2.135028 -1.652032 36 1 0 -1.794040 -2.674779 -1.326897 37 1 0 -0.424278 -3.510955 -0.570061 38 1 0 -0.985782 1.225741 -1.277537 39 1 0 -2.686385 0.084298 -2.517592 40 1 0 -5.988678 -1.270814 0.917923 41 1 0 -5.088621 -0.201805 -3.152069 42 1 0 -3.687866 2.036010 2.224145 43 1 0 3.095435 -1.208778 3.239828 44 1 0 -2.900946 4.328233 -1.165504 45 1 0 5.137308 -1.016629 2.241324 46 1 0 3.057976 -0.056642 -1.396731 47 1 0 7.264290 -0.319261 1.222379 48 1 0 5.204665 0.636715 -2.438306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771409 4.686015 0.000000 4 O 4.545404 4.266739 6.301803 0.000000 5 N 4.998328 3.468861 6.048634 2.944631 0.000000 6 N 2.562168 5.332843 8.687361 3.058260 4.821444 7 N 5.869577 4.597159 6.344565 2.787166 1.350844 8 N 7.094644 4.645486 5.845565 4.734478 2.188133 9 N 9.345175 12.817767 15.677448 9.422260 11.093516 10 C 3.815700 2.887982 5.669565 1.409197 2.451674 11 C 2.840249 3.105087 6.373533 2.395748 3.814271 12 C 3.593698 2.916655 6.358418 2.409079 1.444807 13 C 4.998474 2.372097 4.137929 2.423578 2.826795 14 C 3.952760 4.109460 6.390992 2.829875 4.997076 15 C 1.749152 4.155646 7.834978 2.982934 4.293932 16 C 5.235167 1.353516 3.594958 3.737843 3.331037 17 C 6.233377 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255433 9.944754 4.298639 5.639097 19 C 6.554958 2.338523 2.347892 4.869205 4.354615 20 C 7.394579 4.115330 2.358433 4.140122 4.557357 21 C 5.884139 3.517136 5.730092 4.167355 1.340747 22 C 1.712500 6.014034 10.144192 5.040056 5.810705 23 C 7.506174 3.595282 1.342758 4.996791 4.854417 24 C 3.975696 7.624124 11.079008 5.079909 6.604520 25 C 7.016466 5.126421 6.190832 3.986296 2.087576 26 C 4.702662 8.726615 12.394463 6.453861 7.753600 27 C 4.966885 8.028021 10.984955 4.783219 6.665922 28 C 6.077046 9.995184 13.481950 7.370153 8.774986 29 C 6.285578 9.388993 12.192211 5.954593 7.826604 30 C 6.759461 10.295370 13.392629 7.158297 8.809849 31 C 8.183992 11.681753 14.639199 8.382560 10.049989 32 H 2.797390 2.360485 6.093243 3.311205 4.052522 33 H 3.241207 3.883498 7.410341 2.566103 2.075254 34 H 3.293686 2.292897 6.379518 3.357321 2.058593 35 H 4.400852 4.958006 6.931426 2.533734 5.181285 36 H 4.822379 3.916889 5.456258 3.126049 5.120308 37 H 3.893475 4.630875 7.088340 3.855181 5.911133 38 H 5.144974 4.566558 6.340466 0.976651 2.465484 39 H 6.427110 4.495236 4.501500 2.331856 3.832432 40 H 6.973155 2.577307 2.611602 5.841861 5.044627 41 H 8.347282 5.199720 2.601035 4.762157 5.368727 42 H 5.781107 3.094368 5.749240 4.832962 2.128619 43 H 2.449355 6.825209 11.106870 6.073351 6.613647 44 H 7.958073 6.127098 6.627603 4.578430 3.128764 45 H 4.435178 8.713835 12.651421 6.959213 8.009378 46 H 4.893491 7.393840 10.047833 3.847208 5.988074 47 H 6.780615 10.862497 14.484500 8.413438 9.693080 48 H 7.109495 9.856989 12.293003 6.111576 8.124931 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985558 2.255300 0.000000 9 N 7.603008 10.710003 12.826153 0.000000 10 C 3.191380 2.945077 4.383168 10.308545 0.000000 11 C 2.483722 4.438946 5.825919 10.025457 1.556548 12 C 3.572430 2.419651 3.596791 10.386236 1.549796 13 C 4.631540 3.311426 4.126007 11.733796 1.531781 14 C 3.005294 5.365028 6.865304 10.069504 2.546800 15 C 1.297597 4.891340 6.464364 8.861670 2.529222 16 C 5.501215 4.152560 4.298467 12.859311 2.570148 17 C 5.440897 3.591818 4.417919 12.085273 2.544956 18 C 1.375836 5.982772 7.794072 6.859193 4.382547 19 C 6.832323 5.042351 4.745362 14.146973 3.860725 20 C 6.783243 4.579113 4.853198 13.434522 3.840059 21 C 6.065908 2.199277 1.324150 12.361963 3.507354 22 C 2.314975 6.420936 7.943356 7.767971 4.753122 23 C 7.360892 5.196006 4.986927 14.384488 4.326827 24 C 2.449015 6.709759 8.678922 5.391733 5.485055 25 C 6.431147 1.323528 1.353623 11.833971 4.039403 26 C 3.734809 7.910112 9.799639 4.832235 6.781901 27 C 2.828075 6.496653 8.632912 4.832436 5.530962 28 C 4.870239 8.772296 10.743634 3.509833 7.876984 29 C 4.212185 7.516911 9.686862 3.509831 6.824577 30 C 5.063535 8.599048 10.694614 2.592084 7.898134 31 C 6.457914 9.733793 11.846728 1.163544 9.214388 32 H 3.327943 4.925370 5.933721 10.930033 2.141516 33 H 2.999974 2.717625 4.208999 9.419747 2.165625 34 H 4.023521 3.298860 3.917513 11.049614 2.202774 35 H 2.764485 5.292401 7.051507 9.268912 2.819164 36 H 4.039537 5.460258 6.747598 11.021684 2.763190 37 H 3.252027 6.374521 7.830233 10.137567 3.497063 38 H 3.752563 1.945063 4.033506 9.616012 1.929756 39 H 5.199206 3.495495 4.751169 11.358106 2.709282 40 H 7.576733 5.867556 5.275048 15.005668 4.724237 41 H 7.518897 5.168301 5.456351 13.820838 4.711610 42 H 6.403649 3.227065 2.154216 12.974375 3.908378 43 H 3.358868 7.255814 8.682839 7.738123 5.766211 44 H 7.142481 2.102568 2.149697 12.020997 4.873412 45 H 4.093914 8.330768 10.071906 5.636190 7.082126 46 H 2.452405 5.729233 7.918495 5.653348 4.739165 47 H 5.837000 9.733478 11.646456 3.491129 8.862294 48 H 4.845969 7.645845 9.865070 3.491062 7.149343 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060763 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162893 3.070301 1.395404 3.827318 4.486854 17 C 3.561089 3.635195 1.395888 3.611509 4.890690 18 C 3.665200 4.404552 5.861329 4.277683 2.217233 19 C 4.445652 4.370776 2.449864 4.851217 5.829260 20 C 4.740909 4.791953 2.440275 4.675099 6.152063 21 C 4.803881 2.523855 3.402196 5.991628 5.401272 22 C 3.912913 4.504043 6.154573 4.781121 2.437224 23 C 5.074384 5.062537 2.795183 5.183253 6.522170 24 C 4.924596 5.528368 6.982786 5.318048 3.578056 25 C 5.570262 3.465740 4.006575 6.469774 6.135909 26 C 6.154008 6.680758 8.288419 6.583154 4.722124 27 C 5.200800 5.764166 6.971633 5.365760 4.115867 28 C 7.344294 7.807699 9.382830 7.655809 5.970291 29 C 6.562418 7.036374 8.237098 6.632471 5.501383 30 C 7.522429 7.965427 9.363144 7.679894 6.298551 31 C 8.895586 9.288196 10.656929 8.982954 7.708734 32 H 1.094772 2.806407 2.638823 2.154706 2.114096 33 H 2.845064 1.092469 3.455604 4.188156 2.618105 34 H 2.745511 1.088790 2.860913 4.219360 3.077384 35 H 2.164019 4.187900 3.522076 1.090998 2.739958 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704691 4.007841 1.093086 2.733387 38 H 3.225358 2.418295 2.703001 3.786247 3.728872 39 H 3.746291 3.881245 2.131196 3.615204 4.907566 40 H 5.161662 5.049980 3.426969 5.635888 6.479563 41 H 5.624137 5.704420 3.426537 5.380056 7.007159 42 H 4.969633 2.862383 3.711730 6.238512 5.568648 43 H 4.949646 5.364370 7.153395 5.830691 3.498193 44 H 6.419480 4.448488 4.798622 7.183239 6.978316 45 H 6.339670 6.867366 8.570078 6.883521 4.849150 46 H 4.547171 5.149626 6.111834 4.615918 3.709166 47 H 8.285593 8.719478 10.374904 8.627796 6.868247 48 H 7.027724 7.464141 8.476823 6.967833 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620634 6.751770 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762043 1.392013 8.096787 2.428526 0.000000 21 C 3.440341 4.090201 6.840848 4.147688 4.709702 22 C 6.648724 7.243262 1.373378 8.011596 8.523993 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881132 7.709848 1.467735 9.232578 9.085668 25 C 4.603358 4.080351 7.279770 5.198595 4.728403 26 C 9.106824 9.076646 2.508192 10.473584 10.449512 27 C 8.053825 7.461039 2.478591 9.350850 8.835711 28 C 10.293231 10.057256 3.777471 11.649733 11.440149 29 C 9.370146 8.619756 3.758572 10.646900 9.980084 30 C 10.414489 9.856383 4.267150 11.731821 11.230962 31 C 11.754092 11.065234 5.695663 13.054483 12.426875 32 H 2.755096 3.857361 4.315328 3.989271 4.830681 33 H 4.123354 4.468656 3.613358 5.446781 5.718559 34 H 2.909063 4.161000 4.714492 4.188938 5.155751 35 H 4.550459 3.809556 4.075330 5.572126 4.968415 36 H 3.361551 2.986907 5.339844 4.148421 3.837458 37 H 4.552370 4.617137 4.323424 5.521526 5.573065 38 H 3.982393 2.865928 4.858594 5.029570 4.178410 39 H 3.355177 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857439 3.404513 1.084608 42 H 3.348595 4.590970 7.110547 3.981136 5.089867 43 H 7.567556 8.279108 2.219712 8.922196 9.548590 44 H 5.484119 4.605310 7.995030 5.958823 5.139725 45 H 9.245918 9.484265 2.740926 10.618171 10.833795 46 H 7.275075 6.488349 2.666106 8.525880 7.851138 47 H 11.234538 11.094387 4.655270 12.600878 12.476665 48 H 9.697488 8.689224 4.628206 10.915649 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854383 0.000000 23 C 4.711910 8.835274 0.000000 24 C 7.860923 2.536322 9.745508 0.000000 25 C 2.089868 7.649834 5.229777 8.000720 0.000000 26 C 8.956955 3.029838 11.059240 1.403627 9.169872 27 C 7.984263 3.768232 9.670131 1.403630 7.769433 28 C 10.004155 4.411478 12.148409 2.425153 10.005271 29 C 9.140230 4.951304 10.892673 2.426029 8.734051 30 C 10.089611 5.212502 12.076068 2.799650 9.809712 31 C 11.325036 6.617340 13.335414 4.228189 10.895681 32 H 4.797986 4.233725 4.857401 5.688929 5.924690 33 H 3.247190 3.775435 6.101290 4.632159 3.889983 34 H 2.645731 4.498240 5.139481 5.982711 4.132621 35 H 6.304938 4.871680 5.719024 4.864289 6.452185 36 H 5.961840 5.803173 4.322739 6.375336 6.415583 37 H 6.876250 4.697692 5.948847 5.370255 7.496908 38 H 3.670967 5.579695 5.075818 5.536910 3.128994 39 H 4.553991 7.206636 3.374994 7.310127 4.102678 40 H 4.638248 8.531014 2.164100 9.965673 5.933375 41 H 5.519556 9.390188 2.146744 9.746181 5.203552 42 H 1.080768 6.923084 4.803492 8.248597 3.149765 43 H 7.584800 1.081203 9.808186 2.945844 8.443508 44 H 3.135220 8.478613 5.778387 8.579181 1.081218 45 H 9.135683 2.738507 11.322698 2.164575 9.573076 46 H 7.326404 4.029118 8.748948 2.148171 7.002390 47 H 10.886894 5.076504 13.148637 3.409850 10.947471 48 H 9.442731 5.892875 11.027645 3.411087 8.807779 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810292 6.134501 8.076440 7.512863 8.386326 33 H 5.732450 4.912508 6.826563 6.151816 7.009421 34 H 7.025618 6.429348 8.245556 7.742264 8.564310 35 H 6.188043 4.660908 7.125915 5.841559 6.979948 36 H 7.661240 6.340429 8.715638 7.574483 8.680469 37 H 6.510350 5.573545 7.606842 6.817806 7.743598 38 H 6.875131 5.164608 7.722426 6.240712 7.449134 39 H 8.704190 6.881849 9.575598 7.946616 9.241722 40 H 11.150185 10.190973 12.375732 11.515070 12.545958 41 H 11.133127 9.364068 12.047978 10.426523 11.729428 42 H 9.279981 8.532276 10.409093 9.746172 10.623590 43 H 2.927461 4.311196 4.259349 5.312276 5.292582 44 H 9.751010 8.197546 10.478126 9.043691 10.156615 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877401 1.085227 3.413108 2.159984 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324345 3.300740 0.000000 34 H 9.927290 2.577935 1.778456 0.000000 35 H 8.219184 3.061659 4.289985 4.727910 0.000000 36 H 9.955373 2.501115 4.743218 4.519873 1.775655 37 H 9.049429 2.483799 4.906071 4.855775 1.774296 38 H 8.614381 4.033245 2.566968 3.473980 3.487211 39 H 10.381474 4.310806 4.507703 4.621129 3.491353 40 H 13.895615 4.521077 6.125970 4.662370 6.452085 41 H 12.859531 5.808993 6.569867 6.159168 5.525962 42 H 11.906826 4.727136 3.640895 2.544182 6.712127 43 H 6.626591 5.172264 4.590851 5.263717 5.934404 44 H 11.148274 6.857773 4.779966 5.184239 7.047463 45 H 4.583061 6.842590 5.943758 7.048315 6.647945 46 H 4.597579 5.563229 4.414597 5.917229 3.817492 47 H 2.673749 8.957182 7.721303 9.091382 8.142061 48 H 2.673390 8.041714 6.638659 8.268512 6.066430 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822042 0.000000 39 H 3.134732 4.672884 2.394302 0.000000 40 H 4.960376 6.180200 6.006813 4.954214 0.000000 41 H 4.505676 6.274817 4.731283 2.501030 4.303222 42 H 6.195806 7.016225 4.496617 5.224578 4.234978 43 H 6.849168 5.674826 6.556661 8.261318 9.376365 44 H 7.091789 8.242651 3.647720 4.459278 6.724885 45 H 7.970272 6.712435 7.409644 9.223312 11.207299 46 H 5.513763 4.974108 4.243901 5.854390 9.416677 47 H 9.700547 8.515505 8.757870 10.637959 13.290572 48 H 7.821962 7.237300 6.325818 7.910760 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989458 0.000000 43 H 10.433078 7.587717 0.000000 44 H 5.408659 4.166923 9.274806 0.000000 45 H 11.589747 9.338233 2.281047 10.236579 0.000000 46 H 8.334826 7.937023 4.777709 7.401983 4.298911 47 H 13.105113 11.247246 4.716003 11.429488 2.459395 48 H 10.352020 10.137731 6.332132 8.997125 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627986 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351987751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809418646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2984 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2984 210. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000923 -0.000001359 -0.000001680 2 9 0.000000645 -0.000001219 0.000000963 3 9 -0.000000783 0.000000846 0.000002729 4 8 -0.000000431 0.000000484 0.000000235 5 7 0.000000653 -0.000000447 0.000002807 6 7 0.000000237 0.000000107 -0.000001262 7 7 -0.000000376 -0.000000181 0.000002144 8 7 0.000000096 -0.000000751 0.000003648 9 7 -0.000000905 0.000001262 -0.000003476 10 6 0.000000085 -0.000000264 0.000001012 11 6 0.000000178 0.000000018 -0.000000761 12 6 0.000000722 -0.000000593 0.000001179 13 6 -0.000000163 0.000000375 0.000000564 14 6 -0.000000430 0.000000257 -0.000001401 15 6 0.000000530 -0.000000989 -0.000000643 16 6 -0.000000029 -0.000000555 0.000001895 17 6 -0.000000895 0.000001147 0.000001414 18 6 0.000000060 -0.000000721 -0.000002012 19 6 0.000000260 -0.000000173 0.000002054 20 6 -0.000001209 0.000001271 0.000002165 21 6 0.000000680 -0.000001059 0.000003036 22 6 0.000001419 -0.000001875 -0.000001787 23 6 -0.000000220 0.000000852 0.000001898 24 6 0.000000470 -0.000000237 -0.000002125 25 6 -0.000000280 0.000000852 0.000004606 26 6 0.000000931 -0.000000735 -0.000002764 27 6 -0.000000458 0.000000774 -0.000002509 28 6 0.000000075 -0.000000570 -0.000002751 29 6 -0.000000735 0.000000913 -0.000002050 30 6 -0.000000225 0.000000655 -0.000003210 31 6 -0.000000639 0.000000869 -0.000003033 32 1 0.000000670 -0.000000761 -0.000000591 33 1 0.000000506 -0.000000776 0.000000911 34 1 0.000000877 -0.000001451 0.000001039 35 1 -0.000000681 0.000001143 -0.000001334 36 1 -0.000000531 0.000000856 -0.000000838 37 1 -0.000000258 0.000000445 -0.000002104 38 1 -0.000000659 0.000000973 0.000001372 39 1 -0.000001083 0.000001596 0.000001469 40 1 0.000000453 -0.000000717 0.000002075 41 1 -0.000001516 0.000002014 0.000002268 42 1 0.000000991 -0.000001287 0.000003130 43 1 0.000001692 -0.000002129 -0.000002294 44 1 -0.000000569 0.000000680 0.000004219 45 1 0.000001051 -0.000001470 -0.000003096 46 1 -0.000000555 0.000000969 -0.000001416 47 1 0.000000653 -0.000000761 -0.000003568 48 1 -0.000001226 0.000001720 -0.000002127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004606 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000121 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= -4.05D-11 DEPred=-2.11D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.21D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00152 0.00236 0.00300 0.00348 0.00618 Eigenvalues --- 0.00698 0.01026 0.01267 0.01441 0.01531 Eigenvalues --- 0.01812 0.01893 0.01902 0.02044 0.02059 Eigenvalues --- 0.02122 0.02129 0.02157 0.02167 0.02168 Eigenvalues --- 0.02182 0.02197 0.02201 0.02202 0.02222 Eigenvalues --- 0.02244 0.02246 0.02255 0.02270 0.02426 Eigenvalues --- 0.02469 0.02511 0.02773 0.03560 0.04057 Eigenvalues --- 0.04933 0.05104 0.05349 0.05616 0.05651 Eigenvalues --- 0.05682 0.05867 0.06374 0.06698 0.06827 Eigenvalues --- 0.07800 0.08411 0.08559 0.09145 0.12780 Eigenvalues --- 0.14287 0.15340 0.15626 0.15951 0.15992 Eigenvalues --- 0.16000 0.16000 0.16005 0.16007 0.16010 Eigenvalues --- 0.16040 0.16104 0.16198 0.16400 0.17099 Eigenvalues --- 0.17492 0.19267 0.20489 0.21793 0.22097 Eigenvalues --- 0.22587 0.22775 0.23170 0.23967 0.24063 Eigenvalues --- 0.24345 0.24683 0.24943 0.24973 0.25021 Eigenvalues --- 0.25309 0.25609 0.25872 0.26427 0.27534 Eigenvalues --- 0.27955 0.28747 0.30257 0.31826 0.32128 Eigenvalues --- 0.32973 0.33722 0.34263 0.34455 0.34460 Eigenvalues --- 0.34550 0.34622 0.34898 0.35138 0.35345 Eigenvalues --- 0.35349 0.35390 0.35430 0.35505 0.35563 Eigenvalues --- 0.35589 0.35897 0.35989 0.36104 0.36274 Eigenvalues --- 0.37054 0.40878 0.41584 0.42196 0.42337 Eigenvalues --- 0.43061 0.44627 0.45002 0.45463 0.46287 Eigenvalues --- 0.46536 0.46783 0.47262 0.47431 0.47646 Eigenvalues --- 0.48983 0.49559 0.49679 0.51029 0.52106 Eigenvalues --- 0.52772 0.53781 0.55497 0.56207 0.61361 Eigenvalues --- 0.65173 0.66541 1.26021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.88501191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51553322D-03 Quartic linear search produced a step of -0.18003. Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 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A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17843 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 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0.00000 3.13915 D101 -3.13177 0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02236 0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00001 -0.00000 -3.12125 D105 3.13349 -0.00000 -0.00000 0.00000 0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 0.00000 0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 0.00000 0.00000 3.13909 D109 -0.00425 0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 0.00000 3.12498 D112 -0.01039 -0.00000 -0.00000 0.00000 0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.033357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632348 2.627217 2 9 0 -3.562728 -1.019418 1.751011 3 9 0 -6.953492 -0.906472 -1.481432 4 8 0 -0.769917 0.276167 -1.203095 5 7 0 -2.139483 1.986224 0.764355 6 7 0 1.556503 -1.068156 0.257564 7 7 0 -1.855750 2.696830 -0.348889 8 7 0 -3.727061 3.486195 0.631661 9 7 0 8.614147 0.926778 -1.746337 10 6 0 -1.497963 -0.215944 -0.101453 11 6 0 -0.872965 -1.582234 0.305324 12 6 0 -1.382493 0.793795 1.068573 13 6 0 -2.971772 -0.418653 -0.466352 14 6 0 -0.802232 -2.535988 -0.888566 15 6 0 0.489486 -1.405515 0.914390 16 6 0 -3.934366 -0.804124 0.467446 17 6 0 -3.417742 -0.207596 -1.772135 18 6 0 2.656139 -0.963906 1.077842 19 6 0 -5.274463 -0.974735 0.158323 20 6 0 -4.752244 -0.367586 -2.134361 21 6 0 -3.261678 2.458876 1.325496 22 6 0 2.412128 -1.233168 2.402275 23 6 0 -5.660238 -0.748769 -1.156436 24 6 0 3.943319 -0.572077 0.491425 25 6 0 -2.836620 3.584778 -0.383076 26 6 0 5.139764 -0.644664 1.221781 27 6 0 3.983353 -0.109822 -0.833300 28 6 0 6.342743 -0.258710 0.652469 29 6 0 5.180935 0.277291 -1.414486 30 6 0 6.368277 0.205791 -0.671562 31 6 0 7.606055 0.602982 -1.263905 32 1 0 -1.530793 -2.008692 1.069472 33 1 0 -0.332083 1.063939 1.199531 34 1 0 -1.766387 0.383427 2.001144 35 1 0 -0.133946 -2.135011 -1.652038 36 1 0 -1.794034 -2.674774 -1.326901 37 1 0 -0.424265 -3.510943 -0.570071 38 1 0 -0.985787 1.225750 -1.277529 39 1 0 -2.686381 0.084309 -2.517590 40 1 0 -5.988681 -1.270819 0.917912 41 1 0 -5.088615 -0.201793 -3.152074 42 1 0 -3.687878 2.035999 2.224155 43 1 0 3.095442 -1.208796 3.239824 44 1 0 -2.900962 4.328240 -1.165481 45 1 0 5.137301 -1.016557 2.241348 46 1 0 3.057991 -0.056713 -1.396757 47 1 0 7.264284 -0.319201 1.222399 48 1 0 5.204681 0.636636 -2.438335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455024 0.000000 3 F 8.771413 4.686014 0.000000 4 O 4.545402 4.266740 6.301802 0.000000 5 N 4.998328 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332849 8.687362 3.058260 4.821450 7 N 5.869578 4.597157 6.344558 2.787169 1.350844 8 N 7.094644 4.645482 5.845558 4.734481 2.188134 9 N 9.345176 12.817777 15.677448 9.422265 11.093537 10 C 3.815699 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105092 6.373536 2.395747 3.814272 12 C 3.593698 2.916656 6.358417 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423577 2.826796 14 C 3.952761 4.109463 6.390994 2.829874 4.997077 15 C 1.749151 4.155651 7.834981 2.982933 4.293935 16 C 5.235171 1.353516 3.594958 3.737843 3.331036 17 C 6.233377 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255441 9.944757 4.298641 5.639107 19 C 6.554963 2.338523 2.347892 4.869204 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557356 21 C 5.884139 3.517133 5.730088 4.167357 1.340747 22 C 1.712500 6.014045 10.144198 5.040059 5.810716 23 C 7.506178 3.595282 1.342758 4.996790 4.854415 24 C 3.975697 7.624133 11.079011 5.079912 6.604534 25 C 7.016466 5.126420 6.190828 3.986302 2.087577 26 C 4.702662 8.726620 12.394465 6.453858 7.753595 27 C 4.966887 8.028036 10.984959 4.783233 6.665960 28 C 6.077046 9.995189 13.481951 7.370152 8.774987 29 C 6.285579 9.389008 12.192215 5.954606 7.826642 30 C 6.759462 10.295380 13.392631 7.158303 8.809868 31 C 8.183993 11.681764 14.639200 8.382566 10.050010 32 H 2.797391 2.360491 6.093248 3.311205 4.052524 33 H 3.241205 3.883500 7.410340 2.566105 2.075254 34 H 3.293687 2.292898 6.379517 3.357321 2.058593 35 H 4.400855 4.958007 6.931423 2.533730 5.181285 36 H 4.822378 3.916889 5.456260 3.126052 5.120311 37 H 3.893474 4.630882 7.088346 3.855178 5.911134 38 H 5.144973 4.566558 6.340461 0.976652 2.465486 39 H 6.427108 4.495236 4.501501 2.331853 3.832433 40 H 6.973162 2.577306 2.611601 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762155 5.368726 42 H 5.781108 3.094366 5.749240 4.832965 2.128620 43 H 2.449355 6.825222 11.106878 6.073355 6.613662 44 H 7.958073 6.127096 6.627597 4.578435 3.128764 45 H 4.435177 8.713836 12.651422 6.959206 8.009356 46 H 4.893493 7.393860 10.047838 3.847232 5.988132 47 H 6.780614 10.862500 14.484500 8.413434 9.693070 48 H 7.109497 9.857007 12.293007 6.111594 8.124983 6 7 8 9 10 6 N 0.000000 7 N 5.117262 0.000000 8 N 6.985564 2.255300 0.000000 9 N 7.603007 10.710028 12.826181 0.000000 10 C 3.191382 2.945079 4.383169 10.308551 0.000000 11 C 2.483722 4.438948 5.825920 10.025456 1.556547 12 C 3.572436 2.419652 3.596792 10.386252 1.549796 13 C 4.631542 3.311425 4.126007 11.733800 1.531782 14 C 3.005292 5.365029 6.865304 10.069495 2.546800 15 C 1.297597 4.891343 6.464366 8.861670 2.529223 16 C 5.501218 4.152557 4.298463 12.859317 2.570148 17 C 5.440896 3.591815 4.417918 12.085273 2.544956 18 C 1.375836 5.982783 7.794083 6.859193 4.382550 19 C 6.832325 5.042346 4.745356 14.146978 3.860726 20 C 6.783243 4.579108 4.853196 13.434521 3.840059 21 C 6.065913 2.199277 1.324150 12.361987 3.507355 22 C 2.314975 6.420948 7.943369 7.767972 4.753126 23 C 7.360894 5.196000 4.986922 14.384489 4.326827 24 C 2.449015 6.709775 8.678938 5.391733 5.485060 25 C 6.431154 1.323528 1.353623 11.833998 4.039406 26 C 3.734812 7.910108 9.799634 4.832235 6.781900 27 C 2.828072 6.496698 8.632957 4.832435 5.530975 28 C 4.870241 8.772298 10.743635 3.509834 7.876985 29 C 4.212183 7.516955 9.686908 3.509830 6.824589 30 C 5.063535 8.599071 10.694639 2.592083 7.898140 31 C 6.457913 9.733818 11.846755 1.163544 9.214395 32 H 3.327942 4.925372 5.933722 10.930031 2.141516 33 H 2.999981 2.717628 4.209000 9.419766 2.165626 34 H 4.023526 3.298860 3.917512 11.049630 2.202774 35 H 2.764485 5.292400 7.051505 9.268904 2.819162 36 H 4.039536 5.460261 6.747600 11.021677 2.763192 37 H 3.252020 6.374521 7.830234 10.137548 3.497063 38 H 3.752566 1.945067 4.033510 9.616024 1.929756 39 H 5.199203 3.495494 4.751171 11.358104 2.709281 40 H 7.576736 5.867550 5.275041 15.005674 4.724238 41 H 7.518897 5.168296 5.456349 13.820835 4.711611 42 H 6.403655 3.227065 2.154215 12.974398 3.908380 43 H 3.358868 7.255831 8.682857 7.738126 5.766217 44 H 7.142488 2.102567 2.149697 12.021026 4.873415 45 H 4.093919 8.330746 10.071881 5.636190 7.082120 46 H 2.452399 5.729300 7.918561 5.653347 4.739186 47 H 5.837003 9.733468 11.646445 3.491130 8.862291 48 H 4.845966 7.645905 9.865134 3.491061 7.149359 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060763 0.000000 15 C 1.502818 2.892238 3.854951 2.489408 0.000000 16 C 3.162896 3.070302 1.395405 3.827320 4.486857 17 C 3.561089 3.635195 1.395888 3.611508 4.890690 18 C 3.665200 4.404560 5.861332 4.277679 2.217233 19 C 4.445655 4.370776 2.449864 4.851220 5.829263 20 C 4.740911 4.791953 2.440275 4.675100 6.152065 21 C 4.803881 2.523855 3.402196 5.991629 5.401274 22 C 3.912913 4.504053 6.154578 4.781118 2.437224 23 C 5.074386 5.062536 2.795182 5.183254 6.522173 24 C 4.924596 5.528380 6.982790 5.318043 3.578056 25 C 5.570265 3.465741 4.006577 6.469778 6.135912 26 C 6.154011 6.680754 8.288419 6.583160 4.722126 27 C 5.200797 5.764196 6.971642 5.365740 4.115866 28 C 7.344295 7.807700 9.382831 7.655812 5.970292 29 C 6.562415 7.036402 8.237107 6.632452 5.501382 30 C 7.522429 7.965442 9.363149 7.679886 6.298551 31 C 8.895585 9.288211 10.656934 8.982945 7.708734 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618107 34 H 2.745511 1.088790 2.860913 4.219360 3.077387 35 H 2.164019 4.187899 3.522072 1.090998 2.739960 36 H 2.169371 4.235403 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733384 38 H 3.225357 2.418296 2.702998 3.786245 3.728873 39 H 3.746290 3.881244 2.131195 3.615202 4.907564 40 H 5.161665 5.049980 3.426969 5.635891 6.479568 41 H 5.624138 5.704419 3.426537 5.380057 7.007159 42 H 4.969634 2.862384 3.711732 6.238514 5.568651 43 H 4.949647 5.364383 7.153401 5.830687 3.498193 44 H 6.419482 4.448489 4.798624 7.183243 6.978320 45 H 6.339675 6.867350 8.570075 6.883537 4.849154 46 H 4.547166 5.149672 6.111849 4.615884 3.709163 47 H 8.285596 8.719471 10.374903 8.627804 6.868249 48 H 7.027719 7.464179 8.476835 6.967807 6.135488 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620640 6.751770 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762044 1.392013 8.096788 2.428527 0.000000 21 C 3.440339 4.090201 6.840858 4.147684 4.709701 22 C 6.648731 7.243264 1.373378 8.011603 8.523997 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709849 1.467735 9.232583 9.085669 25 C 4.603357 4.080353 7.279781 5.198591 4.728403 26 C 9.106826 9.076644 2.508192 10.473587 10.449511 27 C 8.053836 7.461044 2.478592 9.350858 8.835715 28 C 10.293234 10.057255 3.777471 11.649735 11.440148 29 C 9.370157 8.619761 3.758572 10.646908 9.980087 30 C 10.414496 9.856385 4.267150 11.731826 11.230963 31 C 11.754099 11.065235 5.695663 13.054488 12.426876 32 H 2.755101 3.857364 4.315327 3.989276 4.830685 33 H 4.123354 4.468656 3.613369 5.446781 5.718559 34 H 2.909062 4.160999 4.714502 4.188937 5.155750 35 H 4.550457 3.809550 4.075329 5.572123 4.968410 36 H 3.361552 2.986910 5.339841 4.148422 3.837462 37 H 4.552375 4.617138 4.323414 5.521533 5.573069 38 H 3.982391 2.865923 4.858600 5.029567 4.178405 39 H 3.355178 1.084344 6.524446 3.870433 2.149154 40 H 2.154283 3.869951 8.651745 1.083858 3.414817 41 H 3.846559 2.167045 8.857439 3.404513 1.084608 42 H 3.348595 4.590972 7.110557 3.981135 5.089869 43 H 7.567565 8.279112 2.219713 8.922205 9.548595 44 H 5.484117 4.605312 7.995041 5.958818 5.139724 45 H 9.245918 9.484262 2.740927 10.618171 10.833793 46 H 7.275090 6.488358 2.666107 8.525892 7.851144 47 H 11.234539 11.094384 4.655270 12.600879 12.476663 48 H 9.697501 8.689231 4.628207 10.915659 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854395 0.000000 23 C 4.711907 8.835280 0.000000 24 C 7.860938 2.536323 9.745511 0.000000 25 C 2.089868 7.649846 5.229774 8.000736 0.000000 26 C 8.956950 3.029835 11.059241 1.403628 9.169867 27 C 7.984303 3.768236 9.670136 1.403630 7.769479 28 C 10.004156 4.411476 12.148409 2.425153 10.005271 29 C 9.140270 4.951308 10.892678 2.426029 8.734098 30 C 10.089632 5.212504 12.076070 2.799650 9.809736 31 C 11.325059 6.617341 13.335416 4.228189 10.895707 32 H 4.797987 4.233725 4.857406 5.688928 5.924693 33 H 3.247190 3.775446 6.101289 4.632173 3.889985 34 H 2.645730 4.498252 5.139480 5.982723 4.132621 35 H 6.304936 4.871680 5.719020 4.864287 6.452186 36 H 5.961842 5.803170 4.322741 6.375333 6.415589 37 H 6.876251 4.697683 5.948853 5.370242 7.496912 38 H 3.670969 5.579701 5.075813 5.536919 3.129000 39 H 4.553992 7.206636 3.374994 7.310125 4.102682 40 H 4.638243 8.531023 2.164101 9.965679 5.933371 41 H 5.519556 9.390191 2.146743 9.746180 5.203552 42 H 1.080768 6.923096 4.803492 8.248611 3.149764 43 H 7.584817 1.081203 9.808194 2.945845 8.443525 44 H 3.135220 8.478625 5.778383 8.579198 1.081218 45 H 9.135660 2.738500 11.322698 2.164575 9.573051 46 H 7.326464 4.029123 8.748955 2.148171 7.002460 47 H 10.886883 5.076500 13.148637 3.409850 10.947459 48 H 9.442787 5.892879 11.027651 3.411087 8.807846 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810294 6.134498 8.076441 7.512860 8.386325 33 H 5.732446 4.912546 6.826564 6.151851 7.009439 34 H 7.025617 6.429376 8.245559 7.742292 8.564325 35 H 6.188052 4.660888 7.125922 5.841541 6.979942 36 H 7.661246 6.340412 8.715642 7.574468 8.680464 37 H 6.510354 5.573510 7.606840 6.817773 7.743581 38 H 6.875128 5.164635 7.722426 6.240737 7.449146 39 H 8.704185 6.881851 9.575594 7.946618 9.241721 40 H 11.150188 10.190983 12.375736 11.515080 12.545964 41 H 11.133126 9.364069 12.047976 10.426524 11.729427 42 H 9.279977 8.532313 10.409094 9.746210 10.623610 43 H 2.927455 4.311203 4.259346 5.312282 5.292584 44 H 9.751004 8.197593 10.478126 9.043741 10.156640 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149304 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324364 3.300740 0.000000 34 H 9.927306 2.577935 1.778456 0.000000 35 H 8.219177 3.061659 4.289987 4.727910 0.000000 36 H 9.955367 2.501113 4.743220 4.519872 1.775655 37 H 9.049410 2.483800 4.906071 4.855775 1.774296 38 H 8.614394 4.033245 2.566971 3.473980 3.487206 39 H 10.381473 4.310806 4.507702 4.621127 3.491344 40 H 13.895622 4.521083 6.125970 4.662370 6.452084 41 H 12.859529 5.808996 6.569866 6.159167 5.525956 42 H 11.906848 4.727139 3.640895 2.544181 6.712126 43 H 6.626593 5.172263 4.590865 5.263732 5.934403 44 H 11.148302 6.857776 4.779967 5.184239 7.047463 45 H 4.583061 6.842594 5.943737 7.048302 6.647965 46 H 4.597579 5.563223 4.414655 5.917270 3.817454 47 H 2.673750 8.957184 7.721294 9.091377 8.142073 48 H 2.673390 8.041709 6.638705 8.268547 6.066402 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822040 0.000000 39 H 3.134735 4.672883 2.394297 0.000000 40 H 4.960377 6.180208 6.006810 4.954214 0.000000 41 H 4.505681 6.274821 4.731278 2.501031 4.303222 42 H 6.195808 7.016227 4.496620 5.224580 4.234976 43 H 6.849164 5.674814 6.556670 8.261320 9.376375 44 H 7.091795 8.242654 3.647725 4.459282 6.724880 45 H 7.970288 6.712455 7.409632 9.223307 11.207301 46 H 5.513735 4.974055 4.243945 5.854397 9.416689 47 H 9.700556 8.515512 8.757864 10.637954 13.290574 48 H 7.821940 7.237255 6.325854 7.910765 11.840360 41 42 43 44 45 41 H 0.000000 42 H 5.989460 0.000000 43 H 10.433082 7.587734 0.000000 44 H 5.408658 4.166922 9.274823 0.000000 45 H 11.589746 9.338211 2.281030 10.236553 0.000000 46 H 8.334829 7.937078 4.777718 7.402056 4.298911 47 H 13.105110 11.247236 4.715997 11.429475 2.459394 48 H 10.352021 10.137782 6.332140 8.997197 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1344389211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0801820489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000001 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2285 1751. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2234 2034. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001258 -0.000001956 -0.000001428 2 9 0.000000833 -0.000001239 0.000000973 3 9 -0.000000798 0.000000855 0.000002692 4 8 -0.000000473 0.000000898 0.000000413 5 7 0.000000205 -0.000000630 0.000002333 6 7 0.000000393 -0.000000130 -0.000001390 7 7 0.000000139 0.000000367 0.000002767 8 7 0.000000411 -0.000000321 0.000004233 9 7 -0.000000904 0.000001226 -0.000003414 10 6 -0.000000185 -0.000000067 0.000000742 11 6 0.000000054 -0.000000002 -0.000000713 12 6 0.000000536 -0.000000712 0.000001129 13 6 -0.000000348 0.000000261 0.000001082 14 6 -0.000000383 0.000000437 -0.000001303 15 6 0.000000500 -0.000000596 -0.000000971 16 6 0.000000253 -0.000000355 0.000001426 17 6 -0.000000794 0.000001083 0.000001547 18 6 0.000000390 -0.000000926 -0.000001957 19 6 0.000000135 -0.000000192 0.000001918 20 6 -0.000001053 0.000001339 0.000002031 21 6 0.000000673 -0.000001105 0.000003204 22 6 0.000001135 -0.000001305 -0.000001865 23 6 -0.000000394 0.000000723 0.000002222 24 6 0.000000301 -0.000000251 -0.000002184 25 6 -0.000000494 -0.000000089 0.000003609 26 6 0.000000637 -0.000000852 -0.000002881 27 6 -0.000000477 0.000000715 -0.000001942 28 6 0.000000219 -0.000000450 -0.000002917 29 6 -0.000000769 0.000000964 -0.000002236 30 6 -0.000000371 0.000000519 -0.000002900 31 6 -0.000000348 0.000001007 -0.000003285 32 1 0.000000520 -0.000000733 -0.000000538 33 1 0.000000551 -0.000000771 0.000000881 34 1 0.000000949 -0.000001412 0.000001094 35 1 -0.000000710 0.000001089 -0.000001294 36 1 -0.000000558 0.000000870 -0.000000872 37 1 -0.000000237 0.000000368 -0.000002087 38 1 -0.000000521 0.000000831 0.000001330 39 1 -0.000001178 0.000001597 0.000001396 40 1 0.000000465 -0.000000702 0.000002038 41 1 -0.000001508 0.000002014 0.000002275 42 1 0.000000989 -0.000001455 0.000003123 43 1 0.000001563 -0.000002063 -0.000002292 44 1 -0.000000580 0.000000725 0.000004261 45 1 0.000001092 -0.000001474 -0.000003106 46 1 -0.000000610 0.000000952 -0.000001459 47 1 0.000000649 -0.000000753 -0.000003618 48 1 -0.000001157 0.000001704 -0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004261 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000062 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= -2.27D-12 DEPred=-1.03D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 8.90D-05 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00174 0.00241 0.00311 0.00347 0.00621 Eigenvalues --- 0.00694 0.01023 0.01249 0.01442 0.01529 Eigenvalues --- 0.01813 0.01889 0.01909 0.02045 0.02059 Eigenvalues --- 0.02121 0.02129 0.02162 0.02167 0.02168 Eigenvalues --- 0.02184 0.02197 0.02201 0.02205 0.02222 Eigenvalues --- 0.02243 0.02250 0.02255 0.02270 0.02430 Eigenvalues --- 0.02477 0.02513 0.02753 0.03416 0.04063 Eigenvalues --- 0.04940 0.05103 0.05379 0.05621 0.05655 Eigenvalues --- 0.05682 0.05880 0.06402 0.06701 0.06822 Eigenvalues --- 0.07843 0.08425 0.08523 0.09148 0.12813 Eigenvalues --- 0.14623 0.15362 0.15661 0.15947 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16043 0.16112 0.16191 0.16398 0.17161 Eigenvalues --- 0.17505 0.19290 0.20401 0.21743 0.22122 Eigenvalues --- 0.22538 0.22791 0.23234 0.23980 0.24058 Eigenvalues --- 0.24360 0.24665 0.24939 0.24982 0.25020 Eigenvalues --- 0.25307 0.25599 0.25873 0.26465 0.27585 Eigenvalues --- 0.27925 0.28736 0.30306 0.31932 0.32150 Eigenvalues --- 0.32997 0.33702 0.34247 0.34455 0.34463 Eigenvalues --- 0.34583 0.34632 0.34885 0.35201 0.35346 Eigenvalues --- 0.35350 0.35390 0.35434 0.35510 0.35559 Eigenvalues --- 0.35596 0.35901 0.35978 0.36126 0.36289 Eigenvalues --- 0.37059 0.41039 0.41623 0.42332 0.42431 Eigenvalues --- 0.43099 0.44836 0.45041 0.45494 0.46290 Eigenvalues --- 0.46535 0.46698 0.47316 0.47442 0.47673 Eigenvalues --- 0.49026 0.49567 0.49706 0.50416 0.52086 Eigenvalues --- 0.52738 0.53713 0.55418 0.56238 0.61350 Eigenvalues --- 0.64871 0.66700 1.26061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.27029723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73841319D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25278 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12450 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07530 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 0.00000 0.00000 0.00001 0.00001 -2.85326 D6 -0.76867 0.00000 0.00000 0.00001 0.00001 -0.76867 D7 1.34106 0.00000 0.00000 0.00001 0.00001 1.34107 D8 3.00623 -0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01309 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01152 -0.00000 0.00000 -0.00000 -0.00000 -1.01153 D11 1.06850 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0.00000 3.13914 D30 -0.93696 -0.00000 0.00000 0.00001 0.00001 -0.93695 D31 1.22092 -0.00000 0.00000 0.00001 0.00001 1.22093 D32 -3.01217 -0.00000 0.00000 0.00001 0.00001 -3.01216 D33 -3.00764 0.00000 0.00000 0.00001 0.00001 -3.00763 D34 -0.84976 0.00000 0.00000 0.00001 0.00001 -0.84975 D35 1.20034 0.00000 0.00000 0.00001 0.00001 1.20035 D36 1.16850 0.00000 0.00000 0.00001 0.00001 1.16851 D37 -2.95681 0.00000 0.00000 0.00001 0.00001 -2.95680 D38 -0.90671 0.00000 0.00000 0.00001 0.00001 -0.90670 D39 1.23610 0.00000 0.00000 -0.00000 -0.00000 1.23610 D40 -0.84500 0.00000 0.00000 -0.00000 -0.00000 -0.84501 D41 -2.95530 0.00000 0.00000 -0.00000 -0.00000 -2.95530 D42 -2.98987 -0.00000 0.00000 -0.00000 -0.00000 -2.98987 D43 1.21221 0.00000 0.00000 -0.00000 -0.00000 1.21221 D44 -0.89809 -0.00000 0.00000 -0.00000 -0.00000 -0.89809 D45 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D46 -2.96732 -0.00000 0.00000 -0.00000 -0.00000 -2.96733 D47 1.20557 -0.00000 0.00000 -0.00000 -0.00000 1.20556 D48 -3.05740 0.00000 0.00000 0.00000 0.00000 -3.05740 D49 0.07274 0.00000 0.00000 0.00000 0.00000 0.07274 D50 1.15534 -0.00000 0.00000 -0.00000 -0.00000 1.15534 D51 -1.99770 -0.00000 0.00000 -0.00000 -0.00000 -1.99770 D52 -0.95619 -0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.17395 0.00000 0.00000 0.00000 0.00000 2.17396 D54 1.11576 0.00000 0.00000 0.00001 0.00001 1.11577 D55 -0.98283 0.00000 0.00000 0.00001 0.00001 -0.98282 D56 -3.07505 0.00000 0.00000 0.00001 0.00001 -3.07505 D57 -1.05368 -0.00000 0.00000 0.00001 0.00001 -1.05367 D58 3.13092 -0.00000 0.00000 0.00001 0.00001 3.13093 D59 1.03870 -0.00000 0.00000 0.00001 0.00001 1.03870 D60 -3.12181 0.00000 0.00000 0.00001 0.00001 -3.12180 D61 1.06280 0.00000 0.00000 0.00001 0.00001 1.06280 D62 -1.02943 0.00000 0.00000 0.00001 0.00001 -1.02943 D63 1.87899 0.00000 0.00000 0.00003 0.00003 1.87902 D64 -1.25160 0.00000 0.00000 0.00003 0.00003 -1.25157 D65 -2.23775 0.00000 0.00000 0.00003 0.00003 -2.23772 D66 0.91484 0.00000 0.00000 0.00003 0.00003 0.91487 D67 -0.15548 0.00000 0.00000 0.00003 0.00003 -0.15545 D68 2.99711 0.00000 0.00000 0.00003 0.00003 2.99714 D69 -0.00744 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D70 3.12613 0.00000 0.00000 -0.00000 -0.00000 3.12613 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D74 0.01982 0.00000 0.00000 -0.00000 -0.00000 0.01982 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 0.00000 -0.00000 -0.00000 -3.13254 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D81 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 0.00000 0.00000 -0.00594 D85 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12647 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96809 0.00000 0.00000 0.00011 0.00011 -2.96798 D90 0.17553 0.00000 0.00000 0.00011 0.00011 0.17563 D91 0.18801 0.00000 0.00000 0.00012 0.00012 0.18812 D92 -2.95156 0.00000 0.00000 0.00012 0.00012 -2.95145 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00001 0.00001 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00001 0.00001 0.00781 D104 -3.12125 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12498 -0.00000 0.00000 -0.00001 -0.00001 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00001 -0.00001 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000541 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-6.092314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632385 2.627218 2 9 0 -3.562713 -1.019380 1.751033 3 9 0 -6.953511 -0.906465 -1.481376 4 8 0 -0.769921 0.276117 -1.203129 5 7 0 -2.139444 1.986228 0.764302 6 7 0 1.556494 -1.068166 0.257568 7 7 0 -1.855712 2.696810 -0.348958 8 7 0 -3.727002 3.486220 0.631594 9 7 0 8.614120 0.926878 -1.746292 10 6 0 -1.497960 -0.215964 -0.101469 11 6 0 -0.872973 -1.582253 0.305331 12 6 0 -1.382467 0.793796 1.068537 13 6 0 -2.971775 -0.418666 -0.466348 14 6 0 -0.802248 -2.536027 -0.888544 15 6 0 0.489479 -1.405535 0.914394 16 6 0 -3.934363 -0.804109 0.467468 17 6 0 -3.417757 -0.207631 -1.772130 18 6 0 2.656131 -0.963922 1.077846 19 6 0 -5.274465 -0.974712 0.158363 20 6 0 -4.752264 -0.367615 -2.134339 21 6 0 -3.261628 2.458908 1.325444 22 6 0 2.412124 -1.233196 2.402277 23 6 0 -5.660252 -0.748768 -1.156397 24 6 0 3.943307 -0.572075 0.491433 25 6 0 -2.836570 3.584770 -0.383154 26 6 0 5.139770 -0.644787 1.221747 27 6 0 3.983318 -0.109675 -0.833241 28 6 0 6.342745 -0.258807 0.652445 29 6 0 5.180897 0.277463 -1.414418 30 6 0 6.368257 0.205842 -0.671535 31 6 0 7.606031 0.603059 -1.263868 32 1 0 -1.530805 -2.008693 1.069486 33 1 0 -0.332052 1.063929 1.199479 34 1 0 -1.766357 0.383450 2.001119 35 1 0 -0.133952 -2.135071 -1.652018 36 1 0 -1.794049 -2.674807 -1.326881 37 1 0 -0.424295 -3.510983 -0.570031 38 1 0 -0.985778 1.225702 -1.277576 39 1 0 -2.686400 0.084251 -2.517599 40 1 0 -5.988678 -1.270773 0.917966 41 1 0 -5.088645 -0.201840 -3.152052 42 1 0 -3.687825 2.036054 2.224116 43 1 0 3.095440 -1.208819 3.239824 44 1 0 -2.900909 4.328218 -1.165573 45 1 0 5.137322 -1.016804 2.241269 46 1 0 3.057942 -0.056474 -1.396668 47 1 0 7.264301 -0.319396 1.222341 48 1 0 5.204625 0.636922 -2.438227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545427 4.266741 6.301802 0.000000 5 N 4.998355 3.468863 6.048635 2.944632 0.000000 6 N 2.562168 5.332832 8.687362 3.058257 4.821417 7 N 5.869607 4.597161 6.344566 2.787168 1.350844 8 N 7.094669 4.645489 5.845570 4.734480 2.188133 9 N 9.345172 12.817741 15.677451 9.422247 11.093442 10 C 3.815714 2.887983 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373535 2.395748 3.814271 12 C 3.593723 2.916656 6.358417 2.409080 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109472 6.391007 2.829869 4.997078 15 C 1.749151 4.155639 7.834978 2.982942 4.293929 16 C 5.235166 1.353516 3.594958 3.737843 3.331039 17 C 6.233384 3.618374 3.615863 2.751147 3.588954 18 C 2.536710 6.255420 9.944754 4.298647 5.639081 19 C 6.554955 2.338523 2.347892 4.869204 4.354616 20 C 7.394583 4.115331 2.358433 4.140121 4.557359 21 C 5.884162 3.517139 5.730094 4.167357 1.340747 22 C 1.712500 6.014027 10.144192 5.040078 5.810717 23 C 7.506173 3.595281 1.342758 4.996790 4.854418 24 C 3.975696 7.624107 11.079009 5.079910 6.604486 25 C 7.016494 5.126426 6.190839 3.986299 2.087577 26 C 4.702662 8.726608 12.394467 6.453878 7.753610 27 C 4.966882 8.027990 10.984953 4.783193 6.665822 28 C 6.077045 9.995173 13.481954 7.370164 8.774978 29 C 6.285574 9.388962 12.192211 5.954568 7.826499 30 C 6.759458 10.295347 13.392631 7.158290 8.809789 31 C 8.183989 11.681729 14.639202 8.382550 10.049922 32 H 2.797387 2.360487 6.093238 3.311205 4.052527 33 H 3.241240 3.883499 7.410341 2.566107 2.075254 34 H 3.293705 2.292896 6.379516 3.357322 2.058593 35 H 4.400840 4.958017 6.931449 2.533730 5.181285 36 H 4.822370 3.916908 5.456276 3.126036 5.120312 37 H 3.893453 4.630884 7.088351 3.855177 5.911134 38 H 5.144999 4.566559 6.340466 0.976652 2.465484 39 H 6.427120 4.495236 4.501501 2.331852 3.832434 40 H 6.973148 2.577306 2.611602 5.841861 5.044628 41 H 8.347286 5.199720 2.601035 4.762155 5.368729 42 H 5.781127 3.094373 5.749243 4.832966 2.128620 43 H 2.449357 6.825202 11.106870 6.073375 6.613664 44 H 7.958103 6.127102 6.627611 4.578432 3.128764 45 H 4.435178 8.713837 12.651423 6.959242 8.009430 46 H 4.893487 7.393801 10.047828 3.847156 5.987925 47 H 6.780615 10.862492 14.484506 8.413457 9.693097 48 H 7.109491 9.856950 12.293002 6.111534 8.124788 6 7 8 9 10 6 N 0.000000 7 N 5.117232 0.000000 8 N 6.985532 2.255300 0.000000 9 N 7.603009 10.709929 12.826062 0.000000 10 C 3.191370 2.945079 4.383170 10.308525 0.000000 11 C 2.483722 4.438947 5.825921 10.025459 1.556547 12 C 3.572403 2.419651 3.596792 10.386180 1.549796 13 C 4.631535 3.311429 4.126013 11.733785 1.531782 14 C 3.005304 5.365027 6.865309 10.069529 2.546800 15 C 1.297597 4.891340 6.464361 8.861670 2.529223 16 C 5.501208 4.152562 4.298472 12.859295 2.570148 17 C 5.440897 3.591821 4.417925 12.085274 2.544956 18 C 1.375836 5.982762 7.794055 6.859192 4.382544 19 C 6.832318 5.042353 4.745367 14.146963 3.860726 20 C 6.783245 4.579116 4.853205 13.434527 3.840059 21 C 6.065880 2.199277 1.324150 12.361880 3.507356 22 C 2.314976 6.420955 7.943367 7.767966 4.753131 23 C 7.360892 5.196007 4.986932 14.384487 4.326827 24 C 2.449016 6.709731 8.678885 5.391732 5.485046 25 C 6.431123 1.323528 1.353623 11.833885 4.039407 26 C 3.734804 7.910130 9.799651 4.832235 6.781906 27 C 2.828082 6.496550 8.632801 4.832435 5.530931 28 C 4.870236 8.772296 10.743625 3.509834 7.876984 29 C 4.212191 7.516801 9.686741 3.509829 6.824546 30 C 5.063536 8.598991 10.694545 2.592084 7.898118 31 C 6.457915 9.733726 11.846647 1.163544 9.214370 32 H 3.327944 4.925374 5.933726 10.930036 2.141516 33 H 2.999939 2.717626 4.208999 9.419679 2.165625 34 H 4.023492 3.298860 3.917513 11.049557 2.202773 35 H 2.764492 5.292400 7.051511 9.268936 2.819165 36 H 4.039544 5.460257 6.747606 11.021707 2.763189 37 H 3.252045 6.374521 7.830238 10.137610 3.497063 38 H 3.752551 1.945064 4.033507 9.615978 1.929756 39 H 5.199208 3.495498 4.751175 11.358111 2.709281 40 H 7.576727 5.867557 5.275052 15.005654 4.724237 41 H 7.518903 5.168304 5.456357 13.820851 4.711611 42 H 6.403622 3.227065 2.154215 12.974293 3.908382 43 H 3.358867 7.255839 8.682855 7.738113 5.766222 44 H 7.142459 2.102567 2.149697 12.020908 4.873415 45 H 4.093903 8.330830 10.071967 5.636192 7.082142 46 H 2.452420 5.729071 7.918333 5.653347 4.739116 47 H 5.836995 9.733505 11.646478 3.491130 8.862301 48 H 4.845978 7.645688 9.864901 3.491060 7.149301 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827330 4.486851 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665200 4.404535 5.861327 4.277684 2.217233 19 C 4.445654 4.370776 2.449864 4.851231 5.829257 20 C 4.740910 4.791953 2.440275 4.675109 6.152066 21 C 4.803882 2.523855 3.402200 5.991633 5.401267 22 C 3.912913 4.504052 6.154579 4.781115 2.437224 23 C 5.074385 5.062536 2.795182 5.183266 6.522170 24 C 4.924596 5.528338 6.982781 5.318057 3.578056 25 C 5.570265 3.465741 4.006582 6.469779 6.135909 26 C 6.154003 6.680762 8.288423 6.583137 4.722120 27 C 5.200808 5.764085 6.971614 5.365807 4.115872 28 C 7.344290 7.807689 9.382832 7.655802 5.970288 29 C 6.562425 7.036292 8.237080 6.632517 5.501387 30 C 7.522431 7.965379 9.363135 7.679914 6.298551 31 C 8.895588 9.288143 10.656920 8.982977 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618099 34 H 2.745509 1.088790 2.860912 4.219361 3.077374 35 H 2.164018 4.187896 3.522087 1.090998 2.739956 36 H 2.169371 4.235402 2.686583 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733388 38 H 3.225357 2.418294 2.703002 3.786243 3.728877 39 H 3.746290 3.881245 2.131195 3.615205 4.907570 40 H 5.161664 5.049980 3.426969 5.635903 6.479559 41 H 5.624138 5.704420 3.426537 5.380065 7.007163 42 H 4.969636 2.862385 3.711735 6.238521 5.568643 43 H 4.949647 5.364383 7.153401 5.830684 3.498193 44 H 6.419482 4.448489 4.798629 7.183243 6.978318 45 H 6.339656 6.867403 8.570088 6.883477 4.849140 46 H 4.547186 5.149507 6.111805 4.615998 3.709175 47 H 8.285587 8.719487 10.374911 8.627775 6.868242 48 H 7.027735 7.464033 8.476797 6.967901 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440345 4.090204 6.840828 4.147691 4.709706 22 C 6.648722 7.243271 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232571 9.085672 25 C 4.603364 4.080360 7.279758 5.198601 4.728412 26 C 9.106822 9.076656 2.508191 10.473583 10.449521 27 C 8.053804 7.461033 2.478592 9.350835 8.835711 28 C 10.293227 10.057265 3.777470 11.649730 11.440159 29 C 9.370125 8.619751 3.758571 10.646885 9.980085 30 C 10.414476 9.856386 4.267149 11.731812 11.230968 31 C 11.754077 11.065236 5.695662 13.054473 12.426881 32 H 2.755094 3.857356 4.315327 3.989267 4.830676 33 H 4.123354 4.468657 3.613338 5.446781 5.718560 34 H 2.909060 4.160998 4.714471 4.188935 5.155749 35 H 4.550473 3.809571 4.075329 5.572144 4.968435 36 H 3.361569 2.986910 5.339845 4.148442 3.837467 37 H 4.552378 4.617141 4.323429 5.521537 5.573072 38 H 3.982394 2.865929 4.858596 5.029570 4.178411 39 H 3.355177 1.084343 6.524456 3.870433 2.149154 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348600 4.590974 7.110525 3.981140 5.089871 43 H 7.567554 8.279118 2.219711 8.922192 9.548597 44 H 5.484125 4.605320 7.995021 5.958829 5.139735 45 H 9.245922 9.484277 2.740924 10.618172 10.833804 46 H 7.275046 6.488336 2.666108 8.525860 7.851133 47 H 11.234539 11.094400 4.655269 12.600879 12.476677 48 H 9.697460 8.689213 4.628206 10.915630 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711912 8.835275 0.000000 24 C 7.860885 2.536321 9.745507 0.000000 25 C 2.089868 7.649850 5.229784 8.000687 0.000000 26 C 8.956962 3.029840 11.059243 1.403627 9.169889 27 C 7.984158 3.768226 9.670125 1.403630 7.769323 28 C 10.004143 4.411477 12.148412 2.425153 10.005268 29 C 9.140118 4.951298 10.892669 2.426028 8.733931 30 C 10.089545 5.212498 12.076067 2.799649 9.809646 31 C 11.324960 6.617335 13.335413 4.228188 10.895603 32 H 4.797991 4.233723 4.857396 5.688929 5.924695 33 H 3.247190 3.775449 6.101289 4.632120 3.889984 34 H 2.645731 4.498241 5.139479 5.982678 4.132622 35 H 6.304941 4.871672 5.719044 4.864297 6.452189 36 H 5.961849 5.803168 4.322755 6.375343 6.415588 37 H 6.876254 4.697680 5.948857 5.370273 7.496912 38 H 3.670967 5.579716 5.075818 5.536901 3.128997 39 H 4.553994 7.206649 3.374994 7.310134 4.102686 40 H 4.638250 8.531006 2.164101 9.965663 5.933380 41 H 5.519560 9.390197 2.146743 9.746190 5.203561 42 H 1.080768 6.923086 4.803496 8.248558 3.149764 43 H 7.584812 1.081203 9.808188 2.945840 8.443531 44 H 3.135220 8.478632 5.778395 8.579151 1.081219 45 H 9.135736 2.738513 11.322702 2.164574 9.573141 46 H 7.326254 4.029111 8.748938 2.148172 7.002224 47 H 10.886909 5.076505 13.148644 3.409850 10.947499 48 H 9.442579 5.892867 11.027637 3.411086 8.807608 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810286 6.134508 8.076436 7.512870 8.386328 33 H 5.732456 4.912405 6.826551 6.151715 7.009362 34 H 7.025616 6.429272 8.245542 7.742187 8.564261 35 H 6.188022 4.660959 7.125905 5.841609 6.979967 36 H 7.661223 6.340470 8.715630 7.574525 8.680487 37 H 6.510328 5.573619 7.606834 6.817880 7.743633 38 H 6.875150 5.164550 7.722435 6.240653 7.449109 39 H 8.704203 6.881846 9.575611 7.946615 9.241729 40 H 11.150179 10.190956 12.375725 11.515053 12.545945 41 H 11.133140 9.364075 12.047993 10.426533 11.729440 42 H 9.279984 8.532177 10.409077 9.746066 10.623524 43 H 2.927465 4.311184 4.259348 5.312263 5.292573 44 H 9.751030 8.197434 10.478126 9.043568 10.156549 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324281 3.300745 0.000000 34 H 9.927236 2.577940 1.778457 0.000000 35 H 8.219206 3.061658 4.289975 4.727907 0.000000 36 H 9.955395 2.501116 4.743214 4.519877 1.775655 37 H 9.049469 2.483798 4.906067 4.855775 1.774296 38 H 8.614351 4.033245 2.566969 3.473979 3.487207 39 H 10.381481 4.310799 4.507703 4.621126 3.491363 40 H 13.895602 4.521075 6.125969 4.662367 6.452104 41 H 12.859545 5.808987 6.569868 6.159166 5.525981 42 H 11.906750 4.727144 3.640896 2.544184 6.712133 43 H 6.626581 5.172263 4.590871 5.263723 5.934394 44 H 11.148195 6.857778 4.779966 5.184239 7.047467 45 H 4.583063 6.842575 5.943807 7.048345 6.647897 46 H 4.597579 5.563243 4.414447 5.917123 3.817586 47 H 2.673750 8.957175 7.721315 9.091385 8.142037 48 H 2.673390 8.041725 6.638527 8.268412 6.066505 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822039 0.000000 39 H 3.134725 4.672884 2.394302 0.000000 40 H 4.960399 6.180212 6.006813 4.954214 0.000000 41 H 4.505683 6.274824 4.731285 2.501032 4.303223 42 H 6.195820 7.016232 4.496618 5.224581 4.234981 43 H 6.849162 5.674812 6.556686 8.261333 9.376357 44 H 7.091792 8.242654 3.647722 4.459287 6.724891 45 H 7.970231 6.712371 7.409687 9.223328 11.207297 46 H 5.513833 4.974227 4.243799 5.854379 9.416655 47 H 9.700526 8.515476 8.757894 10.637976 13.290569 48 H 7.822026 7.237404 6.325730 7.910754 11.840328 41 42 43 44 45 41 H 0.000000 42 H 5.989462 0.000000 43 H 10.433089 7.587724 0.000000 44 H 5.408670 4.166922 9.274831 0.000000 45 H 11.589758 9.338280 2.281067 10.236649 0.000000 46 H 8.334830 7.936884 4.777694 7.401813 4.298911 47 H 13.105129 11.247257 4.716007 11.429521 2.459397 48 H 10.352028 10.137588 6.332116 8.996944 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356147721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813578799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001246 -0.000001743 -0.000001425 2 9 0.000000840 -0.000001235 0.000001033 3 9 -0.000000617 0.000000881 0.000002743 4 8 -0.000000532 0.000000759 0.000000629 5 7 0.000000499 -0.000000573 0.000002243 6 7 0.000000208 -0.000000106 -0.000001412 7 7 -0.000000162 0.000000232 0.000002700 8 7 0.000000209 -0.000000524 0.000004125 9 7 -0.000000787 0.000001259 -0.000003474 10 6 -0.000000001 0.000000016 0.000000572 11 6 0.000000126 -0.000000103 -0.000000608 12 6 0.000000486 -0.000000723 0.000001230 13 6 -0.000000226 0.000000282 0.000001105 14 6 -0.000000370 0.000000509 -0.000001353 15 6 0.000000425 -0.000000660 -0.000001074 16 6 0.000000151 -0.000000366 0.000001413 17 6 -0.000000845 0.000001111 0.000001496 18 6 0.000000481 -0.000000805 -0.000001883 19 6 0.000000219 -0.000000197 0.000001983 20 6 -0.000000988 0.000001353 0.000002052 21 6 0.000000513 -0.000000905 0.000003196 22 6 0.000001197 -0.000001527 -0.000001951 23 6 -0.000000630 0.000000694 0.000002098 24 6 0.000000261 -0.000000260 -0.000002169 25 6 -0.000000190 0.000000130 0.000003797 26 6 0.000000637 -0.000000759 -0.000002820 27 6 -0.000000359 0.000000628 -0.000002061 28 6 0.000000308 -0.000000365 -0.000003079 29 6 -0.000000672 0.000000943 -0.000002209 30 6 -0.000000266 0.000000552 -0.000002949 31 6 -0.000000736 0.000000864 -0.000003071 32 1 0.000000580 -0.000000745 -0.000000589 33 1 0.000000558 -0.000000818 0.000000890 34 1 0.000000950 -0.000001387 0.000001109 35 1 -0.000000740 0.000001074 -0.000001313 36 1 -0.000000579 0.000000852 -0.000000879 37 1 -0.000000230 0.000000368 -0.000002079 38 1 -0.000000609 0.000000842 0.000001294 39 1 -0.000001178 0.000001611 0.000001362 40 1 0.000000436 -0.000000704 0.000002013 41 1 -0.000001495 0.000002013 0.000002292 42 1 0.000001032 -0.000001505 0.000003154 43 1 0.000001554 -0.000002117 -0.000002229 44 1 -0.000000586 0.000000709 0.000004271 45 1 0.000001086 -0.000001416 -0.000003079 46 1 -0.000000636 0.000000929 -0.000001450 47 1 0.000000590 -0.000000726 -0.000003615 48 1 -0.000001160 0.000001656 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000035 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= -3.09D-11 DEPred=-6.09D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 2.42D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00213 0.00327 0.00374 0.00612 Eigenvalues --- 0.00689 0.01033 0.01236 0.01454 0.01530 Eigenvalues --- 0.01812 0.01874 0.01909 0.02044 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02167 0.02169 Eigenvalues --- 0.02186 0.02197 0.02202 0.02204 0.02222 Eigenvalues --- 0.02243 0.02248 0.02255 0.02269 0.02426 Eigenvalues --- 0.02479 0.02511 0.02751 0.03407 0.04074 Eigenvalues --- 0.04944 0.05167 0.05375 0.05622 0.05657 Eigenvalues --- 0.05683 0.05875 0.06458 0.06706 0.06841 Eigenvalues --- 0.07873 0.08452 0.08534 0.09152 0.12834 Eigenvalues --- 0.14618 0.15361 0.15691 0.15947 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16041 0.16117 0.16201 0.16379 0.17151 Eigenvalues --- 0.17565 0.19485 0.20330 0.21804 0.22149 Eigenvalues --- 0.22565 0.22785 0.23243 0.23969 0.24078 Eigenvalues --- 0.24374 0.24663 0.24944 0.24987 0.25034 Eigenvalues --- 0.25289 0.25652 0.25866 0.26513 0.27615 Eigenvalues --- 0.27849 0.28779 0.30378 0.31936 0.32131 Eigenvalues --- 0.33026 0.33671 0.34242 0.34455 0.34463 Eigenvalues --- 0.34566 0.34631 0.34878 0.35216 0.35345 Eigenvalues --- 0.35353 0.35403 0.35439 0.35506 0.35550 Eigenvalues --- 0.35583 0.35901 0.35970 0.36122 0.36271 Eigenvalues --- 0.37039 0.41011 0.41596 0.42336 0.42593 Eigenvalues --- 0.43111 0.44791 0.44982 0.45547 0.46271 Eigenvalues --- 0.46527 0.46703 0.47227 0.47434 0.47664 Eigenvalues --- 0.49033 0.49575 0.49715 0.49911 0.52075 Eigenvalues --- 0.52811 0.53773 0.55626 0.56267 0.61397 Eigenvalues --- 0.64634 0.66910 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.29189626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71230 0.28770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 0.00000 -0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 -0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A4 1.91269 0.00000 -0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 -0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90093 0.00000 -0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 -0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 -0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 -0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 -0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 -0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 -0.00000 0.00000 -0.00000 1.89643 A35 1.89368 0.00000 -0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 0.00000 2.05817 A44 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A45 2.00215 0.00000 -0.00000 0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 0.00000 2.06625 A52 2.12224 0.00000 -0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 -0.00000 0.00000 -0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10884 -0.00000 -0.00000 0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 -0.00000 0.00000 -0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 -0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 0.00000 2.10862 A73 2.07378 0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 0.00000 2.08931 A76 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A77 2.09264 0.00000 -0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A80 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 -0.00000 0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 -0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 -0.00000 0.00000 -0.00000 0.00000 3.12624 D5 -2.85326 0.00000 -0.00000 0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.176738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632368 2.627218 2 9 0 -3.562716 -1.019394 1.751026 3 9 0 -6.953505 -0.906465 -1.481392 4 8 0 -0.769919 0.276134 -1.203118 5 7 0 -2.139457 1.986225 0.764320 6 7 0 1.556497 -1.068164 0.257566 7 7 0 -1.855724 2.696816 -0.348934 8 7 0 -3.727025 3.486206 0.631614 9 7 0 8.614130 0.926841 -1.746307 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582247 0.305328 12 6 0 -1.382474 0.793795 1.068549 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536014 -0.888552 15 6 0 0.489481 -1.405529 0.914392 16 6 0 -3.934363 -0.804114 0.467461 17 6 0 -3.417752 -0.207618 -1.772131 18 6 0 2.656133 -0.963915 1.077845 19 6 0 -5.274463 -0.974719 0.158351 20 6 0 -4.752258 -0.367603 -2.134345 21 6 0 -3.261646 2.458893 1.325461 22 6 0 2.412124 -1.233180 2.402277 23 6 0 -5.660248 -0.748766 -1.156408 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836590 3.584768 -0.383130 26 6 0 5.139769 -0.644749 1.221758 27 6 0 3.983330 -0.109721 -0.833260 28 6 0 6.342745 -0.258778 0.652453 29 6 0 5.180910 0.277408 -1.414440 30 6 0 6.368264 0.205824 -0.671543 31 6 0 7.606040 0.603031 -1.263880 32 1 0 -1.530801 -2.008693 1.069480 33 1 0 -0.332061 1.063932 1.199495 34 1 0 -1.766365 0.383441 2.001127 35 1 0 -0.133947 -2.135053 -1.652024 36 1 0 -1.794043 -2.674795 -1.326890 37 1 0 -0.424287 -3.510971 -0.570044 38 1 0 -0.985779 1.225719 -1.277560 39 1 0 -2.686394 0.084272 -2.517596 40 1 0 -5.988678 -1.270788 0.917949 41 1 0 -5.088637 -0.201821 -3.152058 42 1 0 -3.687844 2.036032 2.224128 43 1 0 3.095438 -1.208800 3.239826 44 1 0 -2.900931 4.328221 -1.165544 45 1 0 5.137315 -1.016727 2.241294 46 1 0 3.057958 -0.056548 -1.396696 47 1 0 7.264296 -0.319337 1.222359 48 1 0 5.204644 0.636831 -2.438261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545417 4.266741 6.301803 0.000000 5 N 4.998341 3.468862 6.048632 2.944632 0.000000 6 N 2.562168 5.332837 8.687362 3.058259 4.821428 7 N 5.869593 4.597159 6.344562 2.787168 1.350844 8 N 7.094655 4.645483 5.845557 4.734478 2.188133 9 N 9.345173 12.817752 15.677451 9.422253 11.093474 10 C 3.815707 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814270 12 C 3.593710 2.916656 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391004 2.829872 4.997077 15 C 1.749151 4.155642 7.834979 2.982939 4.293929 16 C 5.235165 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255425 9.944755 4.298644 5.639087 19 C 6.554955 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557357 21 C 5.884149 3.517134 5.730086 4.167356 1.340747 22 C 1.712500 6.014029 10.144192 5.040069 5.810711 23 C 7.506173 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624114 11.079010 5.079910 6.604501 25 C 7.016480 5.126421 6.190828 3.986298 2.087577 26 C 4.702662 8.726610 12.394466 6.453871 7.753605 27 C 4.966884 8.028004 10.984955 4.783205 6.665866 28 C 6.077045 9.995177 13.481953 7.370160 8.774981 29 C 6.285576 9.388975 12.192213 5.954579 7.826545 30 C 6.759459 10.295357 13.392632 7.158294 8.809815 31 C 8.183990 11.681739 14.639202 8.382555 10.049951 32 H 2.797388 2.360487 6.093241 3.311205 4.052524 33 H 3.241224 3.883499 7.410340 2.566105 2.075254 34 H 3.293693 2.292897 6.379516 3.357321 2.058593 35 H 4.400845 4.958014 6.931444 2.533732 5.181286 36 H 4.822374 3.916902 5.456273 3.126041 5.120310 37 H 3.893463 4.630881 7.088349 3.855179 5.911133 38 H 5.144988 4.566559 6.340466 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331854 3.832432 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781115 3.094367 5.749236 4.832964 2.128620 43 H 2.449356 6.825205 11.106870 6.073365 6.613655 44 H 7.958089 6.127097 6.627598 4.578431 3.128764 45 H 4.435178 8.713835 12.651423 6.959230 8.009406 46 H 4.893489 7.393819 10.047832 3.847180 5.987991 47 H 6.780615 10.862494 14.484504 8.413450 9.693089 48 H 7.109493 9.856968 12.293004 6.111553 8.124851 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985543 2.255300 0.000000 9 N 7.603008 10.709963 12.826105 0.000000 10 C 3.191374 2.945078 4.383167 10.308534 0.000000 11 C 2.483722 4.438946 5.825917 10.025458 1.556547 12 C 3.572413 2.419651 3.596792 10.386203 1.549796 13 C 4.631538 3.311427 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152559 4.298463 12.859302 2.570148 17 C 5.440898 3.591818 4.417916 12.085274 2.544956 18 C 1.375836 5.982767 7.794062 6.859192 4.382545 19 C 6.832320 5.042349 4.745355 14.146967 3.860726 20 C 6.783245 4.579112 4.853193 13.434526 3.840059 21 C 6.065891 2.199277 1.324150 12.361917 3.507354 22 C 2.314976 6.420947 7.943362 7.767968 4.753127 23 C 7.360893 5.196003 4.986920 14.384488 4.326827 24 C 2.449015 6.709745 8.678903 5.391732 5.485050 25 C 6.431134 1.323528 1.353623 11.833926 4.039404 26 C 3.734806 7.910123 9.799647 4.832235 6.781904 27 C 2.828079 6.496597 8.632851 4.832435 5.530945 28 C 4.870237 8.772298 10.743631 3.509834 7.876984 29 C 4.212189 7.516851 9.686796 3.509829 6.824560 30 C 5.063535 8.599018 10.694578 2.592084 7.898125 31 C 6.457914 9.733758 11.846685 1.163544 9.214378 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999953 2.717626 4.209000 9.419707 2.165625 34 H 4.023502 3.298860 3.917513 11.049580 2.202773 35 H 2.764488 5.292402 7.051509 9.268924 2.819166 36 H 4.039540 5.460257 6.747599 11.021695 2.763189 37 H 3.252038 6.374521 7.830233 10.137591 3.497063 38 H 3.752556 1.945065 4.033507 9.615993 1.929756 39 H 5.199208 3.495496 4.751167 11.358110 2.709281 40 H 7.576730 5.867553 5.275041 15.005660 4.724237 41 H 7.518902 5.168300 5.456346 13.820848 4.711611 42 H 6.403633 3.227065 2.154215 12.974329 3.908379 43 H 3.358867 7.255828 8.682848 7.738117 5.766217 44 H 7.142469 2.102567 2.149697 12.020952 4.873412 45 H 4.093907 8.330803 10.071942 5.636192 7.082134 46 H 2.452414 5.729144 7.918406 5.653347 4.739138 47 H 5.836997 9.733494 11.646471 3.491131 8.862298 48 H 4.845974 7.645759 9.864978 3.491060 7.149320 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404541 5.861328 4.277683 2.217233 19 C 4.445654 4.370776 2.449864 4.851228 5.829258 20 C 4.740911 4.791953 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504047 6.154577 4.781117 2.437224 23 C 5.074385 5.062536 2.795182 5.183264 6.522171 24 C 4.924596 5.528350 6.982784 5.318053 3.578056 25 C 5.570262 3.465740 4.006575 6.469776 6.135909 26 C 6.154005 6.680759 8.288422 6.583144 4.722122 27 C 5.200804 5.764119 6.971623 5.365786 4.115870 28 C 7.344291 7.807692 9.382832 7.655804 5.970289 29 C 6.562422 7.036327 8.237088 6.632496 5.501385 30 C 7.522430 7.965399 9.363140 7.679904 6.298551 31 C 8.895587 9.288165 10.656924 8.982966 7.708735 32 H 1.094772 2.806410 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522085 1.090998 2.739957 36 H 2.169371 4.235402 2.686581 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881245 2.131195 3.615206 4.907569 40 H 5.161664 5.049979 3.426969 5.635899 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238516 5.568644 43 H 4.949647 5.364376 7.153399 5.830687 3.498193 44 H 6.419479 4.448488 4.798622 7.183240 6.978317 45 H 6.339662 6.867385 8.570084 6.883496 4.849144 46 H 4.547179 5.149559 6.111819 4.615962 3.709171 47 H 8.285590 8.719482 10.374908 8.627783 6.868244 48 H 7.027730 7.464080 8.476810 6.967871 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090199 6.840836 4.147683 4.709698 22 C 6.648722 7.243267 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881127 7.709851 1.467735 9.232575 9.085672 25 C 4.603357 4.080351 7.279764 5.198591 4.728401 26 C 9.106823 9.076653 2.508191 10.473583 10.449518 27 C 8.053814 7.461038 2.478592 9.350842 8.835713 28 C 10.293229 10.057263 3.777470 11.649731 11.440156 29 C 9.370135 8.619755 3.758572 10.646893 9.980086 30 C 10.414482 9.856386 4.267149 11.731816 11.230967 31 C 11.754084 11.065237 5.695662 13.054478 12.426881 32 H 2.755095 3.857359 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613346 5.446781 5.718560 34 H 2.909061 4.160999 4.714478 4.188935 5.155750 35 H 4.550470 3.809568 4.075328 5.572140 4.968431 36 H 3.361564 2.986910 5.339843 4.148436 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178411 39 H 3.355178 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590970 7.110534 3.981133 5.089865 43 H 7.567555 8.279114 2.219712 8.922194 9.548595 44 H 5.484117 4.605310 7.995027 5.958819 5.139723 45 H 9.245920 9.484272 2.740925 10.618171 10.833801 46 H 7.275059 6.488343 2.666107 8.525870 7.851137 47 H 11.234538 11.094396 4.655269 12.600878 12.476673 48 H 9.697473 8.689220 4.628206 10.915639 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860902 2.536322 9.745508 0.000000 25 C 2.089868 7.649844 5.229773 8.000704 0.000000 26 C 8.956959 3.029839 11.059242 1.403627 9.169884 27 C 7.984205 3.768229 9.670129 1.403630 7.769374 28 C 10.004149 4.411477 12.148411 2.425153 10.005272 29 C 9.140168 4.951301 10.892672 2.426028 8.733987 30 C 10.089575 5.212500 12.076069 2.799649 9.809678 31 C 11.324994 6.617337 13.335415 4.228188 10.895641 32 H 4.797987 4.233724 4.857399 5.688929 5.924691 33 H 3.247191 3.775442 6.101289 4.632136 3.889984 34 H 2.645731 4.498239 5.139479 5.982691 4.132621 35 H 6.304939 4.871675 5.719040 4.864292 6.452188 36 H 5.961843 5.803170 4.322752 6.375339 6.415584 37 H 6.876250 4.697686 5.948855 5.370265 7.496909 38 H 3.670968 5.579707 5.075817 5.536906 3.128997 39 H 4.553989 7.206644 3.374994 7.310132 4.102679 40 H 4.638242 8.531009 2.164101 9.965667 5.933371 41 H 5.519553 9.390194 2.146743 9.746188 5.203550 42 H 1.080768 6.923084 4.803489 8.248575 3.149764 43 H 7.584806 1.081203 9.808187 2.945841 8.443522 44 H 3.135220 8.478625 5.778383 8.579167 1.081219 45 H 9.135712 2.738510 11.322701 2.164574 9.573114 46 H 7.326321 4.029114 8.748944 2.148171 7.002299 47 H 10.886903 5.076504 13.148642 3.409850 10.947490 48 H 9.442647 5.892870 11.027643 3.411086 8.807687 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386326 33 H 5.732452 4.912449 6.826555 6.151758 7.009386 34 H 7.025615 6.429303 8.245546 7.742219 8.564281 35 H 6.188030 4.660935 7.125908 5.841585 6.979957 36 H 7.661230 6.340450 8.715633 7.574505 8.680478 37 H 6.510338 5.573587 7.606838 6.817848 7.743618 38 H 6.875142 5.164576 7.722432 6.240680 7.449121 39 H 8.704198 6.881849 9.575607 7.946617 9.241728 40 H 11.150181 10.190964 12.375728 11.515061 12.545951 41 H 11.133136 9.364074 12.047989 10.426531 11.729437 42 H 9.279982 8.532220 10.409084 9.746113 10.623553 43 H 2.927463 4.311189 4.259348 5.312268 5.292576 44 H 9.751025 8.197486 10.478130 9.043626 10.156582 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324308 3.300743 0.000000 34 H 9.927258 2.577937 1.778457 0.000000 35 H 8.219195 3.061658 4.289979 4.727908 0.000000 36 H 9.955384 2.501116 4.743215 4.519875 1.775655 37 H 9.049451 2.483798 4.906069 4.855773 1.774296 38 H 8.614365 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310802 4.507703 4.621127 3.491362 40 H 13.895608 4.521077 6.125969 4.662368 6.452099 41 H 12.859542 5.808990 6.569867 6.159167 5.525978 42 H 11.906784 4.727139 3.640896 2.544183 6.712130 43 H 6.626585 5.172264 4.590862 5.263719 5.934397 44 H 11.148234 6.857774 4.779966 5.184239 7.047466 45 H 4.583062 6.842581 5.943784 7.048329 6.647916 46 H 4.597579 5.563237 4.414512 5.917168 3.817543 47 H 2.673750 8.957177 7.721308 9.091381 8.142046 48 H 2.673390 8.041720 6.638584 8.268454 6.066471 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134728 4.672885 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195813 7.016227 4.496619 5.224578 4.234973 43 H 6.849165 5.674818 6.556675 8.261327 9.376360 44 H 7.091788 8.242651 3.647721 4.459279 6.724881 45 H 7.970248 6.712398 7.409668 9.223322 11.207297 46 H 5.513801 4.974175 4.243844 5.854386 9.416665 47 H 9.700534 8.515489 8.757885 10.637970 13.290570 48 H 7.821997 7.237359 6.325770 7.910759 11.840339 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433085 7.587720 0.000000 44 H 5.408657 4.166922 9.274822 0.000000 45 H 11.589754 9.338258 2.281057 10.236621 0.000000 46 H 8.334831 7.936945 4.777701 7.401891 4.298911 47 H 13.105124 11.247252 4.716004 11.429511 2.459396 48 H 10.352027 10.137652 6.332122 8.997028 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356365841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813796583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3100 1660. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001216 -0.000001676 -0.000001521 2 9 0.000000849 -0.000001216 0.000001099 3 9 -0.000000622 0.000000890 0.000002742 4 8 -0.000000607 0.000000663 0.000000540 5 7 0.000000361 -0.000000578 0.000002605 6 7 -0.000000143 -0.000000258 -0.000001357 7 7 -0.000000169 0.000000169 0.000002446 8 7 0.000000371 -0.000000629 0.000004013 9 7 -0.000000912 0.000001230 -0.000003398 10 6 0.000000122 -0.000000023 0.000000611 11 6 0.000000305 -0.000000256 -0.000000523 12 6 0.000000567 -0.000000778 0.000001193 13 6 -0.000000100 0.000000296 0.000001118 14 6 -0.000000370 0.000000576 -0.000001261 15 6 0.000000505 -0.000000587 -0.000001210 16 6 0.000000137 -0.000000423 0.000001432 17 6 -0.000000924 0.000001138 0.000001385 18 6 0.000000550 -0.000000595 -0.000001908 19 6 0.000000051 -0.000000168 0.000001830 20 6 -0.000001035 0.000001314 0.000002095 21 6 0.000000480 -0.000000781 0.000003124 22 6 0.000001187 -0.000001682 -0.000001808 23 6 -0.000000503 0.000000695 0.000002159 24 6 0.000000309 -0.000000282 -0.000002238 25 6 -0.000000350 0.000000400 0.000003956 26 6 0.000000665 -0.000000762 -0.000002813 27 6 -0.000000397 0.000000614 -0.000002006 28 6 0.000000299 -0.000000412 -0.000003082 29 6 -0.000000711 0.000001000 -0.000002245 30 6 -0.000000401 0.000000484 -0.000002810 31 6 -0.000000375 0.000000983 -0.000003275 32 1 0.000000550 -0.000000745 -0.000000605 33 1 0.000000543 -0.000000794 0.000000892 34 1 0.000000929 -0.000001353 0.000001112 35 1 -0.000000750 0.000001072 -0.000001323 36 1 -0.000000597 0.000000840 -0.000000906 37 1 -0.000000230 0.000000370 -0.000002107 38 1 -0.000000634 0.000000850 0.000001325 39 1 -0.000001148 0.000001619 0.000001368 40 1 0.000000472 -0.000000694 0.000002026 41 1 -0.000001469 0.000002005 0.000002321 42 1 0.000001062 -0.000001525 0.000003113 43 1 0.000001616 -0.000002133 -0.000002206 44 1 -0.000000572 0.000000685 0.000004273 45 1 0.000001075 -0.000001457 -0.000003080 46 1 -0.000000659 0.000000964 -0.000001444 47 1 0.000000606 -0.000000741 -0.000003633 48 1 -0.000001150 0.000001689 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004273 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000047 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 27 DE= 1.77D-11 DEPred=-1.18D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 7.12D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00165 0.00258 0.00303 0.00336 0.00617 Eigenvalues --- 0.00689 0.01024 0.01268 0.01454 0.01529 Eigenvalues --- 0.01811 0.01889 0.01908 0.02044 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02168 0.02169 Eigenvalues --- 0.02184 0.02197 0.02202 0.02204 0.02222 Eigenvalues --- 0.02244 0.02251 0.02255 0.02270 0.02422 Eigenvalues --- 0.02469 0.02511 0.02756 0.03547 0.04054 Eigenvalues --- 0.04943 0.05095 0.05376 0.05621 0.05657 Eigenvalues --- 0.05681 0.05885 0.06486 0.06700 0.06834 Eigenvalues --- 0.07841 0.08448 0.08543 0.09141 0.12820 Eigenvalues --- 0.14456 0.15374 0.15509 0.15950 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16010 Eigenvalues --- 0.16054 0.16112 0.16181 0.16370 0.17146 Eigenvalues --- 0.17537 0.19312 0.20429 0.21837 0.22118 Eigenvalues --- 0.22579 0.22775 0.23147 0.23916 0.24078 Eigenvalues --- 0.24336 0.24672 0.24933 0.24990 0.25026 Eigenvalues --- 0.25281 0.25614 0.25865 0.26491 0.27580 Eigenvalues --- 0.27858 0.28792 0.30400 0.31982 0.32129 Eigenvalues --- 0.33028 0.33707 0.34243 0.34457 0.34459 Eigenvalues --- 0.34542 0.34638 0.34891 0.35166 0.35345 Eigenvalues --- 0.35352 0.35389 0.35441 0.35506 0.35547 Eigenvalues --- 0.35581 0.35899 0.36012 0.36130 0.36292 Eigenvalues --- 0.37052 0.40862 0.41589 0.42231 0.42345 Eigenvalues --- 0.43110 0.44699 0.45109 0.45537 0.46270 Eigenvalues --- 0.46531 0.46673 0.47253 0.47433 0.47696 Eigenvalues --- 0.49039 0.49558 0.49665 0.50188 0.52174 Eigenvalues --- 0.52764 0.53763 0.55336 0.56273 0.61442 Eigenvalues --- 0.64458 0.66780 1.25995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.14689795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64721794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 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0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 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-0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.344791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632389 2.627220 2 9 0 -3.562714 -1.019374 1.751037 3 9 0 -6.953512 -0.906463 -1.481373 4 8 0 -0.769920 0.276110 -1.203131 5 7 0 -2.139441 1.986229 0.764297 6 7 0 1.556492 -1.068167 0.257570 7 7 0 -1.855706 2.696808 -0.348965 8 7 0 -3.726999 3.486220 0.631582 9 7 0 8.614116 0.926890 -1.746290 10 6 0 -1.497959 -0.215967 -0.101469 11 6 0 -0.872974 -1.582255 0.305334 12 6 0 -1.382465 0.793796 1.068534 13 6 0 -2.971774 -0.418667 -0.466347 14 6 0 -0.802250 -2.536032 -0.888538 15 6 0 0.489478 -1.405537 0.914397 16 6 0 -3.934363 -0.804106 0.467470 17 6 0 -3.417756 -0.207635 -1.772130 18 6 0 2.656130 -0.963924 1.077847 19 6 0 -5.274465 -0.974708 0.158366 20 6 0 -4.752264 -0.367618 -2.134338 21 6 0 -3.261625 2.458909 1.325435 22 6 0 2.412125 -1.233201 2.402278 23 6 0 -5.660252 -0.748767 -1.156394 24 6 0 3.943306 -0.572075 0.491434 25 6 0 -2.836565 3.584768 -0.383165 26 6 0 5.139772 -0.644806 1.221741 27 6 0 3.983313 -0.109654 -0.833233 28 6 0 6.342747 -0.258823 0.652439 29 6 0 5.180890 0.277488 -1.414409 30 6 0 6.368254 0.205848 -0.671533 31 6 0 7.606027 0.603069 -1.263866 32 1 0 -1.530806 -2.008693 1.069490 33 1 0 -0.332049 1.063929 1.199475 34 1 0 -1.766355 0.383454 2.001117 35 1 0 -0.133954 -2.135079 -1.652013 36 1 0 -1.794052 -2.674812 -1.326875 37 1 0 -0.424298 -3.510987 -0.570023 38 1 0 -0.985775 1.225696 -1.277579 39 1 0 -2.686399 0.084244 -2.517599 40 1 0 -5.988679 -1.270765 0.917970 41 1 0 -5.088645 -0.201845 -3.152051 42 1 0 -3.687825 2.036058 2.224107 43 1 0 3.095442 -1.208823 3.239824 44 1 0 -2.900903 4.328214 -1.165585 45 1 0 5.137327 -1.016841 2.241256 46 1 0 3.057934 -0.056438 -1.396654 47 1 0 7.264305 -0.319426 1.222329 48 1 0 5.204616 0.636965 -2.438212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545429 4.266741 6.301801 0.000000 5 N 4.998360 3.468863 6.048634 2.944633 0.000000 6 N 2.562168 5.332831 8.687361 3.058255 4.821413 7 N 5.869611 4.597161 6.344567 2.787168 1.350844 8 N 7.094674 4.645486 5.845564 4.734479 2.188133 9 N 9.345172 12.817738 15.677448 9.422243 11.093431 10 C 3.815716 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105091 6.373536 2.395748 3.814271 12 C 3.593727 2.916656 6.358417 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423577 2.826798 14 C 3.952746 4.109473 6.391007 2.829869 4.997078 15 C 1.749150 4.155640 7.834978 2.982943 4.293928 16 C 5.235168 1.353516 3.594958 3.737843 3.331039 17 C 6.233385 3.618374 3.615863 2.751146 3.588954 18 C 2.536710 6.255420 9.944754 4.298647 5.639079 19 C 6.554957 2.338523 2.347892 4.869204 4.354616 20 C 7.394584 4.115331 2.358433 4.140120 4.557359 21 C 5.884168 3.517136 5.730089 4.167355 1.340747 22 C 1.712500 6.014028 10.144193 5.040080 5.810719 23 C 7.506174 3.595281 1.342758 4.996790 4.854418 24 C 3.975696 7.624107 11.079008 5.079908 6.604482 25 C 7.016499 5.126424 6.190837 3.986299 2.087577 26 C 4.702662 8.726610 12.394467 6.453879 7.753615 27 C 4.966882 8.027986 10.984950 4.783185 6.665803 28 C 6.077045 9.995174 13.481954 7.370164 8.774980 29 C 6.285574 9.388957 12.192208 5.954560 7.826481 30 C 6.759458 10.295345 13.392629 7.158287 8.809780 31 C 8.183989 11.681726 14.639200 8.382547 10.049911 32 H 2.797386 2.360489 6.093238 3.311205 4.052527 33 H 3.241245 3.883499 7.410341 2.566107 2.075254 34 H 3.293709 2.292896 6.379516 3.357322 2.058593 35 H 4.400839 4.958018 6.931449 2.533729 5.181285 36 H 4.822368 3.916909 5.456277 3.126036 5.120312 37 H 3.893449 4.630886 7.088352 3.855177 5.911134 38 H 5.145002 4.566559 6.340466 0.976652 2.465484 39 H 6.427121 4.495236 4.501501 2.331851 3.832434 40 H 6.973150 2.577306 2.611602 5.841860 5.044627 41 H 8.347288 5.199720 2.601035 4.762154 5.368729 42 H 5.781133 3.094368 5.749237 4.832964 2.128620 43 H 2.449357 6.825205 11.106872 6.073377 6.613667 44 H 7.958108 6.127101 6.627609 4.578432 3.128764 45 H 4.435179 8.713841 12.651424 6.959245 8.009444 46 H 4.893486 7.393793 10.047824 3.847143 5.987896 47 H 6.780616 10.862495 14.484507 8.413459 9.693104 48 H 7.109490 9.856943 12.292997 6.111524 8.124761 6 7 8 9 10 6 N 0.000000 7 N 5.117228 0.000000 8 N 6.985528 2.255300 0.000000 9 N 7.603010 10.709916 12.826050 0.000000 10 C 3.191367 2.945080 4.383169 10.308521 0.000000 11 C 2.483722 4.438947 5.825919 10.025460 1.556547 12 C 3.572399 2.419652 3.596792 10.386172 1.549796 13 C 4.631534 3.311431 4.126009 11.733781 1.531782 14 C 3.005305 5.365028 6.865307 10.069534 2.546800 15 C 1.297597 4.891340 6.464360 8.861671 2.529223 16 C 5.501207 4.152563 4.298468 12.859292 2.570149 17 C 5.440896 3.591823 4.417921 12.085270 2.544956 18 C 1.375836 5.982760 7.794054 6.859192 4.382543 19 C 6.832317 5.042353 4.745362 14.146960 3.860726 20 C 6.783244 4.579117 4.853200 13.434524 3.840059 21 C 6.065877 2.199277 1.324150 12.361869 3.507355 22 C 2.314976 6.420957 7.943371 7.767966 4.753133 23 C 7.360891 5.196008 4.986927 14.384484 4.326827 24 C 2.449016 6.709725 8.678881 5.391732 5.485044 25 C 6.431119 1.323528 1.353623 11.833871 4.039406 26 C 3.734803 7.910134 9.799658 4.832235 6.781907 27 C 2.828084 6.496529 8.632780 4.832435 5.530924 28 C 4.870235 8.772297 10.743629 3.509834 7.876984 29 C 4.212193 7.516779 9.686719 3.509830 6.824539 30 C 5.063536 8.598980 10.694535 2.592084 7.898114 31 C 6.457916 9.733714 11.846635 1.163544 9.214367 32 H 3.327944 4.925374 5.933725 10.930036 2.141516 33 H 2.999935 2.717626 4.208999 9.419670 2.165625 34 H 4.023490 3.298860 3.917513 11.049550 2.202773 35 H 2.764493 5.292400 7.051509 9.268941 2.819165 36 H 4.039544 5.460258 6.747603 11.021711 2.763189 37 H 3.252048 6.374521 7.830236 10.137618 3.497063 38 H 3.752548 1.945065 4.033506 9.615970 1.929756 39 H 5.199206 3.495500 4.751171 11.358108 2.709281 40 H 7.576726 5.867557 5.275047 15.005651 4.724238 41 H 7.518901 5.168305 5.456353 13.820848 4.711611 42 H 6.403619 3.227065 2.154215 12.974284 3.908380 43 H 3.358867 7.255842 8.682860 7.738111 5.766224 44 H 7.142455 2.102567 2.149697 12.020893 4.873415 45 H 4.093901 8.330843 10.071985 5.636193 7.082145 46 H 2.452424 5.729038 7.918300 5.653347 4.739105 47 H 5.836994 9.733511 11.646488 3.491130 8.862303 48 H 4.845980 7.645656 9.864869 3.491060 7.149292 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905706 3.060770 0.000000 15 C 1.502818 2.892230 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827331 4.486851 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665199 4.404534 5.861327 4.277685 2.217232 19 C 4.445654 4.370776 2.449864 4.851232 5.829257 20 C 4.740910 4.791953 2.440275 4.675109 6.152066 21 C 4.803881 2.523855 3.402197 5.991631 5.401266 22 C 3.912913 4.504054 6.154580 4.781114 2.437224 23 C 5.074385 5.062536 2.795182 5.183266 6.522170 24 C 4.924596 5.528334 6.982780 5.318059 3.578056 25 C 5.570265 3.465741 4.006581 6.469778 6.135909 26 C 6.154001 6.680765 8.288424 6.583133 4.722119 27 C 5.200809 5.764070 6.971609 5.365816 4.115872 28 C 7.344289 7.807691 9.382832 7.655800 5.970287 29 C 6.562426 7.036278 8.237074 6.632526 5.501387 30 C 7.522431 7.965372 9.363133 7.679917 6.298551 31 C 8.895589 9.288135 10.656916 8.982981 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618099 34 H 2.745509 1.088790 2.860912 4.219361 3.077374 35 H 2.164018 4.187895 3.522087 1.090998 2.739956 36 H 2.169371 4.235402 2.686583 1.093192 3.442218 37 H 2.165079 4.704691 4.007846 1.093086 2.733388 38 H 3.225357 2.418294 2.703002 3.786242 3.728877 39 H 3.746289 3.881245 2.131195 3.615204 4.907570 40 H 5.161665 5.049980 3.426969 5.635904 6.479560 41 H 5.624138 5.704420 3.426537 5.380065 7.007163 42 H 4.969634 2.862385 3.711731 6.238518 5.568642 43 H 4.949648 5.364386 7.153403 5.830683 3.498194 44 H 6.419482 4.448488 4.798629 7.183242 6.978317 45 H 6.339654 6.867414 8.570091 6.883468 4.849138 46 H 4.547188 5.149485 6.111797 4.616014 3.709177 47 H 8.285586 8.719492 10.374912 8.627770 6.868242 48 H 7.027737 7.464013 8.476790 6.967915 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440341 4.090201 6.840827 4.147686 4.709702 22 C 6.648723 7.243272 1.373378 8.011594 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881122 7.709849 1.467735 9.232570 9.085671 25 C 4.603363 4.080359 7.279756 5.198599 4.728410 26 C 9.106823 9.076656 2.508191 10.473583 10.449520 27 C 8.053799 7.461029 2.478592 9.350831 8.835707 28 C 10.293227 10.057265 3.777470 11.649730 11.440158 29 C 9.370121 8.619747 3.758571 10.646881 9.980081 30 C 10.414473 9.856383 4.267149 11.731810 11.230965 31 C 11.754075 11.065233 5.695662 13.054471 12.426879 32 H 2.755094 3.857356 4.315327 3.989268 4.830676 33 H 4.123354 4.468657 3.613336 5.446781 5.718560 34 H 2.909060 4.160998 4.714470 4.188935 5.155749 35 H 4.550474 3.809570 4.075330 5.572144 4.968434 36 H 3.361569 2.986910 5.339845 4.148443 3.837468 37 H 4.552379 4.617141 4.323430 5.521538 5.573072 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348594 4.590970 7.110525 3.981134 5.089866 43 H 7.567556 8.279119 2.219711 8.922194 9.548599 44 H 5.484124 4.605319 7.995019 5.958827 5.139734 45 H 9.245925 9.484278 2.740923 10.618175 10.833805 46 H 7.275039 6.488329 2.666108 8.525854 7.851128 47 H 11.234540 11.094400 4.655269 12.600880 12.476677 48 H 9.697454 8.689207 4.628206 10.915624 10.012042 21 22 23 24 25 21 C 0.000000 22 C 6.854394 0.000000 23 C 4.711908 8.835276 0.000000 24 C 7.860882 2.536321 9.745506 0.000000 25 C 2.089868 7.649854 5.229782 8.000682 0.000000 26 C 8.956968 3.029841 11.059243 1.403627 9.169895 27 C 7.984140 3.768225 9.670121 1.403630 7.769302 28 C 10.004147 4.411477 12.148412 2.425153 10.005270 29 C 9.140099 4.951297 10.892665 2.426028 8.733908 30 C 10.089537 5.212498 12.076065 2.799648 9.809636 31 C 11.324950 6.617335 13.335411 4.228188 10.895591 32 H 4.797990 4.233724 4.857397 5.688929 5.924695 33 H 3.247191 3.775452 6.101289 4.632116 3.889984 34 H 2.645731 4.498244 5.139479 5.982675 4.132622 35 H 6.304939 4.871672 5.719044 4.864298 6.452188 36 H 5.961847 5.803167 4.322756 6.375345 6.415587 37 H 6.876253 4.697679 5.948857 5.370276 7.496912 38 H 3.670966 5.579718 5.075818 5.536897 3.128997 39 H 4.553991 7.206650 3.374994 7.310132 4.102685 40 H 4.638245 8.531008 2.164101 9.965662 5.933378 41 H 5.519556 9.390198 2.146743 9.746188 5.203560 42 H 1.080768 6.923091 4.803490 8.248556 3.149764 43 H 7.584818 1.081203 9.808189 2.945840 8.443535 44 H 3.135220 8.478635 5.778394 8.579146 1.081218 45 H 9.135753 2.738515 11.322703 2.164574 9.573158 46 H 7.326225 4.029109 8.748932 2.148172 7.002190 47 H 10.886919 5.076506 13.148644 3.409850 10.947508 48 H 9.442551 5.892866 11.027632 3.411086 8.807574 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810285 6.134510 8.076435 7.512872 8.386328 33 H 5.732461 4.912388 6.826553 6.151698 7.009354 34 H 7.025620 6.429259 8.245543 7.742174 8.564255 35 H 6.188018 4.660969 7.125903 5.841619 6.979971 36 H 7.661220 6.340478 8.715628 7.574533 8.680490 37 H 6.510322 5.573633 7.606831 6.817894 7.743639 38 H 6.875152 5.164537 7.722435 6.240640 7.449103 39 H 8.704202 6.881842 9.575610 7.946610 9.241726 40 H 11.150181 10.190952 12.375726 11.515049 12.545943 41 H 11.133139 9.364071 12.047992 10.426529 11.729438 42 H 9.279991 8.532160 10.409082 9.746049 10.623517 43 H 2.927467 4.311182 4.259349 5.312260 5.292571 44 H 9.751036 8.197411 10.478128 9.043543 10.156538 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785069 0.000000 33 H 8.324272 3.300745 0.000000 34 H 9.927230 2.577940 1.778457 0.000000 35 H 8.219211 3.061658 4.289975 4.727907 0.000000 36 H 9.955399 2.501116 4.743214 4.519877 1.775655 37 H 9.049476 2.483798 4.906067 4.855775 1.774296 38 H 8.614344 4.033245 2.566968 3.473979 3.487206 39 H 10.381477 4.310799 4.507703 4.621126 3.491362 40 H 13.895600 4.521076 6.125969 4.662368 6.452105 41 H 12.859542 5.808987 6.569868 6.159167 5.525981 42 H 11.906742 4.727143 3.640897 2.544184 6.712130 43 H 6.626580 5.172264 4.590875 5.263726 5.934394 44 H 11.148181 6.857778 4.779966 5.184239 7.047466 45 H 4.583063 6.842573 5.943820 7.048356 6.647888 46 H 4.597579 5.563245 4.414419 5.917104 3.817605 47 H 2.673750 8.957173 7.721321 9.091390 8.142032 48 H 2.673390 8.041728 6.638504 8.268394 6.066520 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822039 0.000000 39 H 3.134724 4.672883 2.394302 0.000000 40 H 4.960400 6.180214 6.006813 4.954214 0.000000 41 H 4.505683 6.274824 4.731285 2.501032 4.303223 42 H 6.195817 7.016230 4.496617 5.224577 4.234974 43 H 6.849162 5.674810 6.556688 8.261334 9.376359 44 H 7.091792 8.242654 3.647722 4.459287 6.724889 45 H 7.970222 6.712357 7.409694 9.223328 11.207300 46 H 5.513848 4.974251 4.243776 5.854372 9.416649 47 H 9.700521 8.515469 8.757898 10.637976 13.290570 48 H 7.822038 7.237425 6.325711 7.910747 11.840323 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433090 7.587730 0.000000 44 H 5.408669 4.166922 9.274835 0.000000 45 H 11.589758 9.338297 2.281072 10.236666 0.000000 46 H 8.334825 7.936858 4.777691 7.401777 4.298911 47 H 13.105129 11.247267 4.716008 11.429530 2.459397 48 H 10.352023 10.137563 6.332112 8.996907 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358208741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815639644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3344 2804. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001272 -0.000001768 -0.000001313 2 9 0.000000844 -0.000001236 0.000001000 3 9 -0.000000658 0.000000874 0.000002730 4 8 -0.000000490 0.000000831 0.000000669 5 7 0.000000378 -0.000000543 0.000002180 6 7 0.000000429 0.000000003 -0.000001465 7 7 -0.000000161 0.000000193 0.000002770 8 7 0.000000144 -0.000000528 0.000004233 9 7 -0.000000768 0.000001266 -0.000003480 10 6 -0.000000088 0.000000052 0.000000529 11 6 -0.000000007 -0.000000081 -0.000000680 12 6 0.000000477 -0.000000708 0.000001249 13 6 -0.000000343 0.000000252 0.000001141 14 6 -0.000000377 0.000000487 -0.000001363 15 6 0.000000483 -0.000000708 -0.000001017 16 6 0.000000221 -0.000000329 0.000001298 17 6 -0.000000765 0.000001087 0.000001606 18 6 0.000000413 -0.000000883 -0.000001892 19 6 0.000000277 -0.000000205 0.000002039 20 6 -0.000000939 0.000001378 0.000002012 21 6 0.000000622 -0.000000967 0.000003251 22 6 0.000001178 -0.000001473 -0.000002019 23 6 -0.000000676 0.000000678 0.000002135 24 6 0.000000272 -0.000000263 -0.000002130 25 6 -0.000000094 0.000000106 0.000003670 26 6 0.000000554 -0.000000768 -0.000002822 27 6 -0.000000381 0.000000599 -0.000002008 28 6 0.000000310 -0.000000369 -0.000003059 29 6 -0.000000674 0.000000951 -0.000002244 30 6 -0.000000252 0.000000560 -0.000002969 31 6 -0.000000760 0.000000855 -0.000003062 32 1 0.000000570 -0.000000744 -0.000000572 33 1 0.000000574 -0.000000818 0.000000898 34 1 0.000000971 -0.000001405 0.000001109 35 1 -0.000000733 0.000001081 -0.000001312 36 1 -0.000000563 0.000000860 -0.000000867 37 1 -0.000000226 0.000000361 -0.000002069 38 1 -0.000000601 0.000000826 0.000001285 39 1 -0.000001212 0.000001605 0.000001363 40 1 0.000000423 -0.000000706 0.000002009 41 1 -0.000001507 0.000002017 0.000002270 42 1 0.000001040 -0.000001503 0.000003113 43 1 0.000001507 -0.000002116 -0.000002265 44 1 -0.000000596 0.000000747 0.000004243 45 1 0.000001090 -0.000001396 -0.000003099 46 1 -0.000000629 0.000000920 -0.000001454 47 1 0.000000603 -0.000000719 -0.000003607 48 1 -0.000001155 0.000001646 -0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000053 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= 4.73D-11 DEPred=-1.34D-11 R=-3.52D+00 Trust test=-3.52D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00199 0.00330 0.00382 0.00610 Eigenvalues --- 0.00687 0.01033 0.01224 0.01465 0.01530 Eigenvalues --- 0.01813 0.01886 0.01914 0.02042 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02170 Eigenvalues --- 0.02188 0.02197 0.02203 0.02208 0.02223 Eigenvalues --- 0.02244 0.02253 0.02256 0.02273 0.02429 Eigenvalues --- 0.02482 0.02510 0.02743 0.03440 0.04085 Eigenvalues --- 0.04952 0.05180 0.05375 0.05622 0.05661 Eigenvalues --- 0.05684 0.05881 0.06521 0.06707 0.06851 Eigenvalues --- 0.07897 0.08501 0.08523 0.09147 0.12865 Eigenvalues --- 0.14544 0.15271 0.15659 0.15945 0.15991 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16013 Eigenvalues --- 0.16045 0.16117 0.16173 0.16361 0.17167 Eigenvalues --- 0.17603 0.19554 0.20336 0.21602 0.22131 Eigenvalues --- 0.22518 0.22774 0.23246 0.23950 0.24091 Eigenvalues --- 0.24391 0.24646 0.24931 0.24992 0.25037 Eigenvalues --- 0.25296 0.25607 0.25868 0.26515 0.27651 Eigenvalues --- 0.27818 0.28780 0.30419 0.31893 0.32193 Eigenvalues --- 0.33042 0.33628 0.34232 0.34454 0.34463 Eigenvalues --- 0.34562 0.34639 0.34884 0.35203 0.35345 Eigenvalues --- 0.35352 0.35403 0.35452 0.35506 0.35547 Eigenvalues --- 0.35582 0.35899 0.35950 0.36129 0.36269 Eigenvalues --- 0.37084 0.40844 0.41586 0.42336 0.42690 Eigenvalues --- 0.43116 0.44739 0.45006 0.45602 0.46255 Eigenvalues --- 0.46517 0.46631 0.47175 0.47451 0.47723 Eigenvalues --- 0.49006 0.49327 0.49664 0.49706 0.52102 Eigenvalues --- 0.52849 0.53770 0.55619 0.56294 0.61373 Eigenvalues --- 0.64315 0.67046 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.35319489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41955 0.58045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 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0.00000 0.00000 -2.98987 D43 1.21221 0.00000 0.00000 0.00000 0.00000 1.21221 D44 -0.89809 0.00000 0.00000 0.00000 0.00000 -0.89809 D45 -0.88622 -0.00000 0.00000 0.00000 0.00000 -0.88622 D46 -2.96733 -0.00000 0.00000 0.00000 0.00000 -2.96732 D47 1.20556 -0.00000 0.00000 0.00000 0.00000 1.20556 D48 -3.05740 0.00000 -0.00000 0.00000 0.00000 -3.05740 D49 0.07274 0.00000 -0.00000 0.00000 0.00000 0.07274 D50 1.15534 -0.00000 -0.00000 0.00000 0.00000 1.15534 D51 -1.99770 -0.00000 -0.00000 0.00000 0.00000 -1.99770 D52 -0.95619 0.00000 -0.00000 0.00000 0.00000 -0.95619 D53 2.17396 0.00000 -0.00000 0.00000 0.00000 2.17396 D54 1.11577 -0.00000 0.00000 0.00000 0.00000 1.11577 D55 -0.98282 -0.00000 0.00000 0.00000 0.00000 -0.98282 D56 -3.07505 -0.00000 0.00000 0.00000 0.00000 -3.07505 D57 -1.05367 0.00000 0.00000 0.00000 0.00000 -1.05367 D58 3.13093 0.00000 -0.00000 0.00000 0.00000 3.13093 D59 1.03870 0.00000 0.00000 0.00000 0.00000 1.03870 D60 -3.12180 0.00000 0.00000 0.00000 0.00000 -3.12180 D61 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-0.00000 -0.00000 0.00000 -0.00000 0.00292 D80 -3.13632 -0.00000 -0.00000 0.00000 -0.00000 -3.13632 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 -0.00000 0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 -0.00000 0.00000 0.00294 D86 -3.12645 0.00000 -0.00000 -0.00000 -0.00000 -3.12646 D87 3.13054 0.00000 0.00000 -0.00000 0.00000 3.13054 D88 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D89 -2.96796 -0.00000 -0.00003 -0.00000 -0.00003 -2.96799 D90 0.17565 -0.00000 -0.00003 -0.00000 -0.00003 0.17562 D91 0.18814 -0.00000 -0.00003 -0.00000 -0.00003 0.18811 D92 -2.95143 -0.00000 -0.00003 -0.00000 -0.00003 -2.95146 D93 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 -0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.781355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632378 2.627218 2 9 0 -3.562715 -1.019383 1.751031 3 9 0 -6.953508 -0.906462 -1.481383 4 8 0 -0.769919 0.276124 -1.203124 5 7 0 -2.139449 1.986226 0.764311 6 7 0 1.556495 -1.068165 0.257568 7 7 0 -1.855718 2.696812 -0.348948 8 7 0 -3.727015 3.486210 0.631602 9 7 0 8.614124 0.926863 -1.746299 10 6 0 -1.497959 -0.215962 -0.101467 11 6 0 -0.872972 -1.582251 0.305330 12 6 0 -1.382469 0.793795 1.068542 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802245 -2.536022 -0.888547 15 6 0 0.489480 -1.405533 0.914394 16 6 0 -3.934363 -0.804108 0.467465 17 6 0 -3.417754 -0.207626 -1.772131 18 6 0 2.656132 -0.963919 1.077845 19 6 0 -5.274464 -0.974712 0.158358 20 6 0 -4.752260 -0.367610 -2.134342 21 6 0 -3.261637 2.458899 1.325451 22 6 0 2.412125 -1.233190 2.402277 23 6 0 -5.660250 -0.748765 -1.156402 24 6 0 3.943309 -0.572075 0.491432 25 6 0 -2.836581 3.584767 -0.383144 26 6 0 5.139770 -0.644772 1.221752 27 6 0 3.983323 -0.109694 -0.833249 28 6 0 6.342745 -0.258796 0.652448 29 6 0 5.180902 0.277441 -1.414427 30 6 0 6.368260 0.205834 -0.671539 31 6 0 7.606034 0.603048 -1.263874 32 1 0 -1.530803 -2.008693 1.069484 33 1 0 -0.332055 1.063931 1.199485 34 1 0 -1.766358 0.383446 2.001122 35 1 0 -0.133949 -2.135065 -1.652019 36 1 0 -1.794046 -2.674801 -1.326885 37 1 0 -0.424294 -3.510979 -0.570035 38 1 0 -0.985778 1.225708 -1.277569 39 1 0 -2.686396 0.084258 -2.517598 40 1 0 -5.988679 -1.270775 0.917959 41 1 0 -5.088640 -0.201832 -3.152056 42 1 0 -3.687834 2.036042 2.224121 43 1 0 3.095440 -1.208812 3.239825 44 1 0 -2.900922 4.328217 -1.165561 45 1 0 5.137320 -1.016773 2.241279 46 1 0 3.057948 -0.056504 -1.396679 47 1 0 7.264300 -0.319372 1.222348 48 1 0 5.204633 0.636886 -2.438241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545423 4.266741 6.301802 0.000000 5 N 4.998348 3.468860 6.048632 2.944633 0.000000 6 N 2.562168 5.332835 8.687362 3.058257 4.821421 7 N 5.869601 4.597157 6.344561 2.787169 1.350844 8 N 7.094663 4.645480 5.845556 4.734479 2.188133 9 N 9.345173 12.817745 15.677450 9.422248 11.093455 10 C 3.815711 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593717 2.916655 6.358417 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109472 6.391006 2.829871 4.997078 15 C 1.749150 4.155642 7.834979 2.982941 4.293929 16 C 5.235167 1.353516 3.594958 3.737844 3.331036 17 C 6.233382 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255423 9.944754 4.298646 5.639084 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557358 21 C 5.884156 3.517130 5.730086 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040074 5.810714 23 C 7.506173 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624111 11.079009 5.079910 6.604492 25 C 7.016488 5.126418 6.190828 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453874 7.753608 27 C 4.966883 8.027996 10.984953 4.783197 6.665840 28 C 6.077045 9.995175 13.481953 7.370162 8.774980 29 C 6.285575 9.388968 12.192211 5.954571 7.826518 30 C 6.759459 10.295352 13.392631 7.158291 8.809800 31 C 8.183990 11.681733 14.639201 8.382551 10.049934 32 H 2.797388 2.360489 6.093240 3.311205 4.052525 33 H 3.241234 3.883499 7.410340 2.566106 2.075254 34 H 3.293698 2.292896 6.379517 3.357321 2.058593 35 H 4.400841 4.958018 6.931448 2.533732 5.181287 36 H 4.822372 3.916908 5.456275 3.126037 5.120310 37 H 3.893457 4.630884 7.088350 3.855179 5.911133 38 H 5.144994 4.566559 6.340465 0.976652 2.465486 39 H 6.427117 4.495236 4.501501 2.331853 3.832435 40 H 6.973150 2.577306 2.611602 5.841861 5.044624 41 H 8.347286 5.199720 2.601035 4.762155 5.368729 42 H 5.781121 3.094364 5.749236 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073371 6.613661 44 H 7.958097 6.127095 6.627598 4.578432 3.128764 45 H 4.435178 8.713837 12.651423 6.959236 8.009420 46 H 4.893488 7.393808 10.047829 3.847164 5.987952 47 H 6.780615 10.862494 14.484505 8.413453 9.693094 48 H 7.109492 9.856958 12.293002 6.111541 8.124814 6 7 8 9 10 6 N 0.000000 7 N 5.117237 0.000000 8 N 6.985536 2.255300 0.000000 9 N 7.603009 10.709944 12.826082 0.000000 10 C 3.191371 2.945079 4.383167 10.308528 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572406 2.419652 3.596792 10.386188 1.549796 13 C 4.631536 3.311427 4.126006 11.733786 1.531782 14 C 3.005302 5.365028 6.865305 10.069524 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529222 16 C 5.501209 4.152558 4.298461 12.859298 2.570149 17 C 5.440897 3.591819 4.417918 12.085273 2.544956 18 C 1.375836 5.982765 7.794059 6.859192 4.382544 19 C 6.832319 5.042348 4.745354 14.146964 3.860726 20 C 6.783245 4.579113 4.853195 13.434525 3.840059 21 C 6.065884 2.199277 1.324150 12.361896 3.507354 22 C 2.314976 6.420953 7.943366 7.767967 4.753130 23 C 7.360892 5.196003 4.986920 14.384486 4.326827 24 C 2.449016 6.709737 8.678894 5.391732 5.485047 25 C 6.431128 1.323528 1.353623 11.833904 4.039405 26 C 3.734805 7.910128 9.799651 4.832235 6.781905 27 C 2.828081 6.496570 8.632823 4.832435 5.530936 28 C 4.870236 8.772298 10.743630 3.509834 7.876983 29 C 4.212190 7.516822 9.686765 3.509829 6.824551 30 C 5.063536 8.599003 10.694560 2.592084 7.898120 31 C 6.457915 9.733740 11.846665 1.163544 9.214373 32 H 3.327944 4.925373 5.933721 10.930035 2.141516 33 H 2.999944 2.717626 4.209000 9.419690 2.165626 34 H 4.023495 3.298860 3.917513 11.049565 2.202773 35 H 2.764489 5.292403 7.051510 9.268930 2.819166 36 H 4.039542 5.460256 6.747599 11.021701 2.763188 37 H 3.252044 6.374521 7.830233 10.137605 3.497063 38 H 3.752553 1.945066 4.033508 9.615983 1.929756 39 H 5.199206 3.495498 4.751171 11.358109 2.709281 40 H 7.576728 5.867552 5.275038 15.005656 4.724238 41 H 7.518902 5.168301 5.456349 13.820848 4.711611 42 H 6.403626 3.227065 2.154215 12.974309 3.908379 43 H 3.358867 7.255836 8.682854 7.738114 5.766220 44 H 7.142465 2.102567 2.149697 12.020929 4.873413 45 H 4.093905 8.330820 10.071959 5.636192 7.082138 46 H 2.452418 5.729102 7.918363 5.653347 4.739124 47 H 5.836996 9.733502 11.646478 3.491131 8.862300 48 H 4.845977 7.645718 9.864934 3.491060 7.149308 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827330 4.486852 17 C 3.561089 3.635196 1.395888 3.611514 4.890693 18 C 3.665199 4.404537 5.861328 4.277684 2.217233 19 C 4.445654 4.370776 2.449864 4.851231 5.829258 20 C 4.740911 4.791954 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074385 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528342 6.982782 5.318055 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154003 6.680760 8.288422 6.583140 4.722121 27 C 5.200806 5.764098 6.971617 5.365798 4.115871 28 C 7.344290 7.807690 9.382831 7.655803 5.970288 29 C 6.562423 7.036305 8.237082 6.632509 5.501386 30 C 7.522430 7.965386 9.363137 7.679910 6.298551 31 C 8.895587 9.288151 10.656921 8.982973 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745508 1.088790 2.860912 4.219360 3.077374 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615204 4.907569 40 H 5.161665 5.049979 3.426969 5.635903 6.479561 41 H 5.624138 5.704421 3.426537 5.380064 7.007162 42 H 4.969633 2.862385 3.711731 6.238517 5.568642 43 H 4.949647 5.364380 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339658 6.867395 8.570086 6.883484 4.849142 46 H 4.547183 5.149527 6.111810 4.615984 3.709174 47 H 8.285588 8.719484 10.374910 8.627778 6.868243 48 H 7.027732 7.464051 8.476801 6.967889 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090200 6.840832 4.147681 4.709700 22 C 6.648723 7.243269 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881125 7.709850 1.467735 9.232573 9.085671 25 C 4.603356 4.080354 7.279762 5.198591 4.728404 26 C 9.106823 9.076654 2.508191 10.473583 10.449519 27 C 8.053808 7.461034 2.478592 9.350838 8.835710 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370129 8.619752 3.758572 10.646888 9.980084 30 C 10.414478 9.856385 4.267149 11.731814 11.230966 31 C 11.754080 11.065235 5.695662 13.054475 12.426880 32 H 2.755096 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468657 3.613341 5.446781 5.718560 34 H 2.909061 4.160999 4.714473 4.188936 5.155750 35 H 4.550474 3.809571 4.075327 5.572144 4.968434 36 H 3.361568 2.986909 5.339844 4.148441 3.837466 37 H 4.552377 4.617140 4.323429 5.521536 5.573071 38 H 3.982393 2.865928 4.858596 5.029569 4.178410 39 H 3.355178 1.084344 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590971 7.110529 3.981132 5.089867 43 H 7.567555 8.279117 2.219712 8.922194 9.548596 44 H 5.484117 4.605313 7.995025 5.958818 5.139725 45 H 9.245922 9.484275 2.740924 10.618172 10.833802 46 H 7.275051 6.488337 2.666108 8.525864 7.851133 47 H 11.234539 11.094397 4.655269 12.600879 12.476675 48 H 9.697465 8.689215 4.628207 10.915633 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711905 8.835275 0.000000 24 C 7.860893 2.536322 9.745507 0.000000 25 C 2.089868 7.649849 5.229774 8.000696 0.000000 26 C 8.956961 3.029839 11.059243 1.403627 9.169889 27 C 7.984178 3.768227 9.670126 1.403630 7.769345 28 C 10.004147 4.411477 12.148411 2.425153 10.005272 29 C 9.140139 4.951299 10.892669 2.426028 8.733956 30 C 10.089558 5.212499 12.076067 2.799649 9.809662 31 C 11.324975 6.617336 13.335413 4.228188 10.895621 32 H 4.797987 4.233724 4.857398 5.688929 5.924692 33 H 3.247191 3.775446 6.101289 4.632126 3.889984 34 H 2.645731 4.498239 5.139480 5.982682 4.132621 35 H 6.304940 4.871672 5.719044 4.864293 6.452190 36 H 5.961844 5.803169 4.322754 6.375341 6.415584 37 H 6.876250 4.697683 5.948856 5.370272 7.496910 38 H 3.670968 5.579713 5.075816 5.536903 3.128998 39 H 4.553992 7.206646 3.374994 7.310131 4.102684 40 H 4.638240 8.531009 2.164101 9.965665 5.933369 41 H 5.519555 9.390196 2.146743 9.746188 5.203554 42 H 1.080768 6.923085 4.803489 8.248565 3.149764 43 H 7.584811 1.081203 9.808188 2.945841 8.443529 44 H 3.135220 8.478630 5.778384 8.579160 1.081218 45 H 9.135727 2.738512 11.322702 2.164574 9.573132 46 H 7.326281 4.029112 8.748939 2.148172 7.002256 47 H 10.886908 5.076505 13.148643 3.409850 10.947497 48 H 9.442607 5.892869 11.027638 3.411086 8.807642 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732454 4.912422 6.826553 6.151731 7.009371 34 H 7.025614 6.429283 8.245542 7.742199 8.564267 35 H 6.188024 4.660948 7.125905 5.841598 6.979962 36 H 7.661225 6.340461 8.715631 7.574516 8.680483 37 H 6.510334 5.573608 7.606837 6.817869 7.743629 38 H 6.875146 5.164560 7.722433 6.240664 7.449113 39 H 8.704200 6.881845 9.575608 7.946614 9.241726 40 H 11.150181 10.190959 12.375727 11.515056 12.545948 41 H 11.133137 9.364073 12.047990 10.426531 11.729438 42 H 9.279984 8.532194 10.409081 9.746086 10.623537 43 H 2.927464 4.311186 4.259348 5.312265 5.292574 44 H 9.751031 8.197457 10.478131 9.043594 10.156566 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324291 3.300745 0.000000 34 H 9.927244 2.577938 1.778457 0.000000 35 H 8.219201 3.061658 4.289977 4.727907 0.000000 36 H 9.955390 2.501116 4.743215 4.519876 1.775655 37 H 9.049464 2.483797 4.906069 4.855773 1.774296 38 H 8.614356 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310800 4.507703 4.621127 3.491362 40 H 13.895605 4.521077 6.125969 4.662368 6.452104 41 H 12.859542 5.808988 6.569868 6.159168 5.525981 42 H 11.906765 4.727139 3.640897 2.544184 6.712131 43 H 6.626583 5.172264 4.590868 5.263720 5.934394 44 H 11.148214 6.857775 4.779966 5.184239 7.047468 45 H 4.583063 6.842578 5.943798 7.048338 6.647903 46 H 4.597579 5.563240 4.414473 5.917140 3.817568 47 H 2.673750 8.957176 7.721312 9.091382 8.142039 48 H 2.673390 8.041723 6.638549 8.268428 6.066491 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134723 4.672883 2.394302 0.000000 40 H 4.960399 6.180212 6.006812 4.954214 0.000000 41 H 4.505682 6.274823 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496619 5.224580 4.234971 43 H 6.849164 5.674815 6.556682 8.261330 9.376359 44 H 7.091788 8.242652 3.647723 4.459284 6.724879 45 H 7.970238 6.712383 7.409679 9.223324 11.207298 46 H 5.513819 4.974208 4.243817 5.854380 9.416659 47 H 9.700529 8.515483 8.757890 10.637972 13.290570 48 H 7.822013 7.237388 6.325746 7.910754 11.840332 41 42 43 44 45 41 H 0.000000 42 H 5.989458 0.000000 43 H 10.433087 7.587723 0.000000 44 H 5.408661 4.166922 9.274830 0.000000 45 H 11.589756 9.338272 2.281063 10.236640 0.000000 46 H 8.334829 7.936909 4.777697 7.401846 4.298911 47 H 13.105126 11.247256 4.716005 11.429520 2.459396 48 H 10.352026 10.137614 6.332119 8.996980 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357926387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815357111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3357 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2983 210. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001287 -0.000001765 -0.000001444 2 9 0.000000859 -0.000001221 0.000001044 3 9 -0.000000674 0.000000882 0.000002720 4 8 -0.000000563 0.000000788 0.000000582 5 7 0.000000344 -0.000000564 0.000002343 6 7 0.000000072 -0.000000185 -0.000001435 7 7 -0.000000176 0.000000232 0.000002708 8 7 0.000000269 -0.000000459 0.000004131 9 7 -0.000000771 0.000001269 -0.000003462 10 6 -0.000000024 0.000000037 0.000000593 11 6 0.000000201 -0.000000225 -0.000000589 12 6 0.000000514 -0.000000759 0.000001210 13 6 -0.000000207 0.000000257 0.000001179 14 6 -0.000000377 0.000000578 -0.000001265 15 6 0.000000441 -0.000000595 -0.000001139 16 6 0.000000237 -0.000000371 0.000001352 17 6 -0.000000840 0.000001115 0.000001491 18 6 0.000000590 -0.000000705 -0.000001834 19 6 0.000000082 -0.000000183 0.000001864 20 6 -0.000000995 0.000001341 0.000002037 21 6 0.000000598 -0.000000920 0.000003198 22 6 0.000001133 -0.000001568 -0.000001904 23 6 -0.000000531 0.000000679 0.000002222 24 6 0.000000241 -0.000000292 -0.000002235 25 6 -0.000000214 0.000000153 0.000003707 26 6 0.000000659 -0.000000759 -0.000002820 27 6 -0.000000349 0.000000612 -0.000001976 28 6 0.000000348 -0.000000310 -0.000003325 29 6 -0.000000503 0.000000994 -0.000002159 30 6 -0.000000217 0.000000543 -0.000002895 31 6 -0.000000910 0.000000816 -0.000003026 32 1 0.000000537 -0.000000742 -0.000000583 33 1 0.000000554 -0.000000808 0.000000890 34 1 0.000000952 -0.000001361 0.000001116 35 1 -0.000000750 0.000001074 -0.000001324 36 1 -0.000000587 0.000000841 -0.000000897 37 1 -0.000000216 0.000000356 -0.000002100 38 1 -0.000000603 0.000000815 0.000001306 39 1 -0.000001185 0.000001616 0.000001354 40 1 0.000000464 -0.000000695 0.000002023 41 1 -0.000001478 0.000002010 0.000002305 42 1 0.000001035 -0.000001544 0.000003132 43 1 0.000001565 -0.000002120 -0.000002234 44 1 -0.000000598 0.000000726 0.000004268 45 1 0.000001076 -0.000001455 -0.000003068 46 1 -0.000000674 0.000000959 -0.000001455 47 1 0.000000558 -0.000000753 -0.000003625 48 1 -0.000001177 0.000001667 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000030 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -4.09D-11 DEPred=-1.78D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00162 0.00248 0.00301 0.00339 0.00617 Eigenvalues --- 0.00683 0.01022 0.01261 0.01464 0.01529 Eigenvalues --- 0.01811 0.01893 0.01919 0.02043 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02170 Eigenvalues --- 0.02186 0.02197 0.02204 0.02206 0.02222 Eigenvalues --- 0.02244 0.02254 0.02256 0.02274 0.02430 Eigenvalues --- 0.02469 0.02511 0.02751 0.03532 0.04056 Eigenvalues --- 0.04947 0.05091 0.05388 0.05622 0.05658 Eigenvalues --- 0.05681 0.05893 0.06517 0.06701 0.06829 Eigenvalues --- 0.07837 0.08508 0.08548 0.09148 0.12846 Eigenvalues --- 0.14395 0.15400 0.15446 0.15954 0.15991 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16054 0.16112 0.16187 0.16359 0.17168 Eigenvalues --- 0.17582 0.19320 0.20460 0.21849 0.22125 Eigenvalues --- 0.22594 0.22764 0.23109 0.23893 0.24097 Eigenvalues --- 0.24343 0.24695 0.24927 0.24992 0.25032 Eigenvalues --- 0.25307 0.25597 0.25861 0.26496 0.27656 Eigenvalues --- 0.27809 0.28811 0.30436 0.32078 0.32176 Eigenvalues --- 0.33046 0.33698 0.34233 0.34453 0.34462 Eigenvalues --- 0.34514 0.34646 0.34894 0.35138 0.35343 Eigenvalues --- 0.35355 0.35387 0.35449 0.35509 0.35566 Eigenvalues --- 0.35584 0.35901 0.36014 0.36128 0.36265 Eigenvalues --- 0.37045 0.40945 0.41602 0.42318 0.42520 Eigenvalues --- 0.43183 0.44766 0.45170 0.45542 0.46190 Eigenvalues --- 0.46521 0.46613 0.47184 0.47439 0.47692 Eigenvalues --- 0.49030 0.49404 0.49681 0.49804 0.52116 Eigenvalues --- 0.52723 0.53723 0.55294 0.56294 0.61397 Eigenvalues --- 0.64139 0.66886 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.09873030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61917254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 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2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 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-0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 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 0.000027 0.000004 NO Predicted change in Energy=-6.218838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632388 2.627221 2 9 0 -3.562713 -1.019372 1.751037 3 9 0 -6.953512 -0.906465 -1.481371 4 8 0 -0.769920 0.276111 -1.203131 5 7 0 -2.139441 1.986229 0.764295 6 7 0 1.556492 -1.068166 0.257571 7 7 0 -1.855706 2.696808 -0.348967 8 7 0 -3.727000 3.486219 0.631578 9 7 0 8.614115 0.926890 -1.746289 10 6 0 -1.497959 -0.215966 -0.101469 11 6 0 -0.872974 -1.582255 0.305335 12 6 0 -1.382464 0.793798 1.068533 13 6 0 -2.971774 -0.418667 -0.466347 14 6 0 -0.802250 -2.536032 -0.888537 15 6 0 0.489478 -1.405536 0.914398 16 6 0 -3.934363 -0.804105 0.467471 17 6 0 -3.417757 -0.207637 -1.772130 18 6 0 2.656130 -0.963924 1.077847 19 6 0 -5.274465 -0.974708 0.158367 20 6 0 -4.752264 -0.367620 -2.134337 21 6 0 -3.261626 2.458910 1.325433 22 6 0 2.412125 -1.233199 2.402278 23 6 0 -5.660252 -0.748769 -1.156393 24 6 0 3.943306 -0.572075 0.491434 25 6 0 -2.836566 3.584766 -0.383169 26 6 0 5.139774 -0.644814 1.221739 27 6 0 3.983312 -0.109646 -0.833230 28 6 0 6.342748 -0.258831 0.652436 29 6 0 5.180889 0.277497 -1.414406 30 6 0 6.368254 0.205848 -0.671533 31 6 0 7.606027 0.603069 -1.263866 32 1 0 -1.530806 -2.008691 1.069491 33 1 0 -0.332049 1.063931 1.199474 34 1 0 -1.766354 0.383456 2.001117 35 1 0 -0.133953 -2.135080 -1.652012 36 1 0 -1.794052 -2.674811 -1.326874 37 1 0 -0.424299 -3.510987 -0.570021 38 1 0 -0.985775 1.225696 -1.277580 39 1 0 -2.686400 0.084242 -2.517599 40 1 0 -5.988678 -1.270765 0.917971 41 1 0 -5.088645 -0.201848 -3.152051 42 1 0 -3.687825 2.036060 2.224106 43 1 0 3.095442 -1.208822 3.239825 44 1 0 -2.900904 4.328211 -1.165590 45 1 0 5.137330 -1.016856 2.241251 46 1 0 3.057932 -0.056423 -1.396649 47 1 0 7.264308 -0.319441 1.222324 48 1 0 5.204614 0.636980 -2.438207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545430 4.266741 6.301802 0.000000 5 N 4.998361 3.468862 6.048634 2.944632 0.000000 6 N 2.562168 5.332831 8.687361 3.058255 4.821413 7 N 5.869612 4.597160 6.344567 2.787168 1.350844 8 N 7.094675 4.645485 5.845563 4.734478 2.188133 9 N 9.345171 12.817737 15.677448 9.422242 11.093430 10 C 3.815717 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373535 2.395748 3.814271 12 C 3.593728 2.916656 6.358417 2.409080 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826798 14 C 3.952746 4.109472 6.391006 2.829869 4.997077 15 C 1.749150 4.155640 7.834978 2.982943 4.293928 16 C 5.235168 1.353516 3.594958 3.737844 3.331038 17 C 6.233385 3.618374 3.615863 2.751147 3.588954 18 C 2.536710 6.255419 9.944753 4.298647 5.639080 19 C 6.554956 2.338523 2.347892 4.869204 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557359 21 C 5.884169 3.517135 5.730089 4.167355 1.340747 22 C 1.712500 6.014028 10.144193 5.040080 5.810720 23 C 7.506174 3.595281 1.342758 4.996790 4.854418 24 C 3.975696 7.624106 11.079008 5.079908 6.604482 25 C 7.016500 5.126423 6.190835 3.986297 2.087577 26 C 4.702663 8.726610 12.394467 6.453880 7.753619 27 C 4.966881 8.027984 10.984949 4.783184 6.665799 28 C 6.077045 9.995174 13.481954 7.370165 8.774983 29 C 6.285573 9.388955 12.192208 5.954559 7.826477 30 C 6.759458 10.295344 13.392629 7.158286 8.809780 31 C 8.183988 11.681725 14.639200 8.382546 10.049911 32 H 2.797387 2.360488 6.093237 3.311205 4.052527 33 H 3.241246 3.883498 7.410341 2.566106 2.075254 34 H 3.293710 2.292896 6.379516 3.357322 2.058593 35 H 4.400838 4.958018 6.931449 2.533730 5.181285 36 H 4.822368 3.916909 5.456276 3.126036 5.120311 37 H 3.893449 4.630885 7.088350 3.855177 5.911134 38 H 5.145003 4.566559 6.340467 0.976652 2.465484 39 H 6.427121 4.495236 4.501501 2.331852 3.832434 40 H 6.973149 2.577306 2.611602 5.841861 5.044627 41 H 8.347287 5.199720 2.601035 4.762155 5.368730 42 H 5.781134 3.094368 5.749236 4.832964 2.128620 43 H 2.449358 6.825204 11.106871 6.073377 6.613668 44 H 7.958108 6.127100 6.627607 4.578430 3.128764 45 H 4.435179 8.713843 12.651425 6.959248 8.009451 46 H 4.893486 7.393790 10.047823 3.847139 5.987887 47 H 6.780616 10.862496 14.484507 8.413461 9.693110 48 H 7.109490 9.856941 12.292997 6.111521 8.124754 6 7 8 9 10 6 N 0.000000 7 N 5.117228 0.000000 8 N 6.985528 2.255300 0.000000 9 N 7.603009 10.709915 12.826049 0.000000 10 C 3.191367 2.945079 4.383168 10.308521 0.000000 11 C 2.483722 4.438947 5.825919 10.025459 1.556547 12 C 3.572399 2.419651 3.596792 10.386171 1.549796 13 C 4.631534 3.311430 4.126008 11.733781 1.531782 14 C 3.005305 5.365027 6.865306 10.069533 2.546800 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501207 4.152562 4.298466 12.859292 2.570149 17 C 5.440896 3.591822 4.417920 12.085270 2.544956 18 C 1.375836 5.982761 7.794054 6.859192 4.382543 19 C 6.832317 5.042353 4.745360 14.146959 3.860726 20 C 6.783244 4.579117 4.853198 13.434524 3.840059 21 C 6.065877 2.199277 1.324150 12.361868 3.507354 22 C 2.314976 6.420958 7.943372 7.767965 4.753133 23 C 7.360891 5.196008 4.986926 14.384484 4.326827 24 C 2.449016 6.709726 8.678882 5.391731 5.485044 25 C 6.431119 1.323528 1.353623 11.833871 4.039405 26 C 3.734803 7.910139 9.799663 4.832235 6.781908 27 C 2.828084 6.496524 8.632776 4.832435 5.530923 28 C 4.870235 8.772301 10.743634 3.509833 7.876985 29 C 4.212193 7.516775 9.686715 3.509829 6.824538 30 C 5.063536 8.598980 10.694535 2.592083 7.898114 31 C 6.457915 9.733713 11.846635 1.163544 9.214366 32 H 3.327944 4.925374 5.933724 10.930036 2.141516 33 H 2.999935 2.717626 4.209000 9.419669 2.165625 34 H 4.023490 3.298860 3.917513 11.049548 2.202773 35 H 2.764492 5.292400 7.051509 9.268940 2.819165 36 H 4.039544 5.460256 6.747601 11.021711 2.763188 37 H 3.252048 6.374520 7.830234 10.137618 3.497063 38 H 3.752548 1.945064 4.033506 9.615969 1.929756 39 H 5.199206 3.495500 4.751170 11.358108 2.709281 40 H 7.576726 5.867557 5.275046 15.005651 4.724238 41 H 7.518901 5.168305 5.456351 13.820849 4.711611 42 H 6.403619 3.227065 2.154215 12.974283 3.908379 43 H 3.358867 7.255842 8.682861 7.738110 5.766224 44 H 7.142455 2.102567 2.149697 12.020893 4.873414 45 H 4.093900 8.330851 10.071995 5.636193 7.082147 46 H 2.452425 5.729028 7.918291 5.653347 4.739102 47 H 5.836993 9.733518 11.646496 3.491130 8.862305 48 H 4.845981 7.645648 9.864860 3.491060 7.149289 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854949 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827330 4.486851 17 C 3.561089 3.635196 1.395888 3.611514 4.890693 18 C 3.665199 4.404534 5.861327 4.277685 2.217232 19 C 4.445654 4.370776 2.449864 4.851232 5.829257 20 C 4.740910 4.791954 2.440275 4.675108 6.152066 21 C 4.803880 2.523855 3.402196 5.991630 5.401266 22 C 3.912913 4.504054 6.154580 4.781114 2.437224 23 C 5.074385 5.062536 2.795182 5.183266 6.522170 24 C 4.924596 5.528335 6.982780 5.318059 3.578056 25 C 5.570264 3.465740 4.006579 6.469777 6.135908 26 C 6.154001 6.680768 8.288425 6.583131 4.722119 27 C 5.200809 5.764067 6.971608 5.365819 4.115873 28 C 7.344288 7.807693 9.382833 7.655798 5.970287 29 C 6.562427 7.036275 8.237074 6.632529 5.501388 30 C 7.522431 7.965372 9.363133 7.679917 6.298551 31 C 8.895588 9.288134 10.656916 8.982981 7.708735 32 H 1.094772 2.806412 2.638819 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188151 2.618099 34 H 2.745509 1.088790 2.860912 4.219361 3.077374 35 H 2.164018 4.187896 3.522088 1.090998 2.739956 36 H 2.169371 4.235402 2.686583 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733388 38 H 3.225357 2.418294 2.703002 3.786242 3.728877 39 H 3.746289 3.881245 2.131195 3.615204 4.907570 40 H 5.161664 5.049980 3.426969 5.635904 6.479559 41 H 5.624137 5.704421 3.426537 5.380064 7.007163 42 H 4.969634 2.862385 3.711731 6.238518 5.568642 43 H 4.949648 5.364386 7.153403 5.830683 3.498194 44 H 6.419481 4.448488 4.798627 7.183241 6.978317 45 H 6.339653 6.867419 8.570092 6.883464 4.849138 46 H 4.547189 5.149478 6.111795 4.616020 3.709177 47 H 8.285585 8.719497 10.374913 8.627767 6.868241 48 H 7.027738 7.464008 8.476789 6.967919 6.135498 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440340 4.090200 6.840828 4.147685 4.709701 22 C 6.648723 7.243272 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881122 7.709850 1.467735 9.232570 9.085671 25 C 4.603361 4.080357 7.279757 5.198597 4.728409 26 C 9.106824 9.076657 2.508191 10.473584 10.449521 27 C 8.053798 7.461029 2.478592 9.350830 8.835707 28 C 10.293228 10.057266 3.777470 11.649731 11.440159 29 C 9.370120 8.619747 3.758571 10.646881 9.980081 30 C 10.414473 9.856383 4.267149 11.731810 11.230966 31 C 11.754074 11.065233 5.695662 13.054470 12.426879 32 H 2.755094 3.857356 4.315327 3.989267 4.830675 33 H 4.123354 4.468658 3.613337 5.446781 5.718561 34 H 2.909060 4.160999 4.714470 4.188935 5.155750 35 H 4.550474 3.809571 4.075329 5.572145 4.968435 36 H 3.361569 2.986909 5.339845 4.148442 3.837466 37 H 4.552378 4.617140 4.323430 5.521537 5.573071 38 H 3.982394 2.865930 4.858595 5.029571 4.178412 39 H 3.355177 1.084344 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348594 4.590970 7.110526 3.981133 5.089865 43 H 7.567556 8.279120 2.219711 8.922194 9.548598 44 H 5.484122 4.605317 7.995020 5.958826 5.139732 45 H 9.245927 9.484280 2.740923 10.618176 10.833806 46 H 7.275036 6.488328 2.666108 8.525853 7.851127 47 H 11.234541 11.094402 4.655269 12.600881 12.476678 48 H 9.697452 8.689206 4.628206 10.915623 10.012042 21 22 23 24 25 21 C 0.000000 22 C 6.854394 0.000000 23 C 4.711907 8.835276 0.000000 24 C 7.860882 2.536321 9.745506 0.000000 25 C 2.089868 7.649855 5.229780 8.000683 0.000000 26 C 8.956973 3.029841 11.059244 1.403627 9.169901 27 C 7.984136 3.768224 9.670121 1.403630 7.769297 28 C 10.004151 4.411478 12.148412 2.425153 10.005275 29 C 9.140095 4.951296 10.892664 2.426028 8.733904 30 C 10.089536 5.212497 12.076065 2.799648 9.809636 31 C 11.324950 6.617334 13.335411 4.228187 10.895591 32 H 4.797990 4.233724 4.857396 5.688929 5.924694 33 H 3.247191 3.775452 6.101290 4.632116 3.889984 34 H 2.645732 4.498244 5.139479 5.982675 4.132622 35 H 6.304939 4.871671 5.719045 4.864298 6.452187 36 H 5.961845 5.803167 4.322755 6.375345 6.415585 37 H 6.876252 4.697679 5.948856 5.370276 7.496910 38 H 3.670966 5.579718 5.075818 5.536898 3.128996 39 H 4.553991 7.206650 3.374994 7.310132 4.102684 40 H 4.638245 8.531007 2.164101 9.965662 5.933377 41 H 5.519556 9.390198 2.146743 9.746189 5.203558 42 H 1.080768 6.923091 4.803489 8.248556 3.149764 43 H 7.584818 1.081203 9.808189 2.945839 8.443536 44 H 3.135220 8.478636 5.778392 8.579147 1.081219 45 H 9.135761 2.738517 11.322704 2.164574 9.573167 46 H 7.326216 4.029108 8.748931 2.148172 7.002179 47 H 10.886925 5.076507 13.148645 3.409850 10.947516 48 H 9.442544 5.892865 11.027632 3.411086 8.807565 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810284 6.134510 8.076435 7.512872 8.386328 33 H 5.732465 4.912383 6.826556 6.151694 7.009354 34 H 7.025623 6.429256 8.245545 7.742171 8.564254 35 H 6.188015 4.660972 7.125900 5.841621 6.979970 36 H 7.661217 6.340480 8.715626 7.574535 8.680490 37 H 6.510320 5.573638 7.606829 6.817898 7.743640 38 H 6.875155 5.164534 7.722437 6.240637 7.449102 39 H 8.704204 6.881841 9.575611 7.946610 9.241726 40 H 11.150181 10.190951 12.375726 11.515048 12.545943 41 H 11.133140 9.364071 12.047992 10.426530 11.729439 42 H 9.279996 8.532156 10.409085 9.746045 10.623517 43 H 2.927468 4.311181 4.259349 5.312259 5.292571 44 H 9.751042 8.197406 10.478134 9.043538 10.156538 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324271 3.300745 0.000000 34 H 9.927229 2.577940 1.778457 0.000000 35 H 8.219210 3.061658 4.289975 4.727907 0.000000 36 H 9.955398 2.501116 4.743214 4.519877 1.775655 37 H 9.049476 2.483797 4.906068 4.855775 1.774296 38 H 8.614343 4.033245 2.566968 3.473979 3.487207 39 H 10.381477 4.310799 4.507704 4.621126 3.491362 40 H 13.895599 4.521075 6.125969 4.662368 6.452105 41 H 12.859543 5.808986 6.569868 6.159167 5.525981 42 H 11.906741 4.727142 3.640897 2.544184 6.712130 43 H 6.626579 5.172264 4.590875 5.263726 5.934393 44 H 11.148181 6.857776 4.779966 5.184239 7.047465 45 H 4.583063 6.842572 5.943827 7.048361 6.647883 46 H 4.597579 5.563246 4.414411 5.917097 3.817611 47 H 2.673749 8.957173 7.721326 9.091393 8.142028 48 H 2.673389 8.041729 6.638498 8.268389 6.066524 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822039 0.000000 39 H 3.134723 4.672882 2.394303 0.000000 40 H 4.960400 6.180213 6.006813 4.954214 0.000000 41 H 4.505681 6.274823 4.731286 2.501032 4.303223 42 H 6.195816 7.016229 4.496617 5.224577 4.234974 43 H 6.849162 5.674810 6.556688 8.261334 9.376358 44 H 7.091789 8.242652 3.647721 4.459285 6.724888 45 H 7.970218 6.712351 7.409698 9.223330 11.207301 46 H 5.513852 4.974260 4.243769 5.854371 9.416647 47 H 9.700518 8.515465 8.757901 10.637977 13.290571 48 H 7.822042 7.237431 6.325706 7.910747 11.840321 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433090 7.587730 0.000000 44 H 5.408667 4.166922 9.274836 0.000000 45 H 11.589759 9.338305 2.281075 10.236675 0.000000 46 H 8.334825 7.936849 4.777689 7.401766 4.298911 47 H 13.105130 11.247273 4.716009 11.429538 2.459397 48 H 10.352023 10.137556 6.332111 8.996898 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359201165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816631962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3399 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2296 2031. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001240 -0.000001711 -0.000001349 2 9 0.000000828 -0.000001222 0.000001022 3 9 -0.000000685 0.000000878 0.000002722 4 8 -0.000000527 0.000000753 0.000000623 5 7 0.000000376 -0.000000495 0.000002323 6 7 0.000000324 -0.000000057 -0.000001399 7 7 -0.000000221 0.000000129 0.000002683 8 7 0.000000182 -0.000000548 0.000004112 9 7 -0.000000826 0.000001249 -0.000003449 10 6 -0.000000062 0.000000009 0.000000560 11 6 0.000000053 -0.000000104 -0.000000664 12 6 0.000000511 -0.000000716 0.000001225 13 6 -0.000000269 0.000000269 0.000001097 14 6 -0.000000377 0.000000488 -0.000001327 15 6 0.000000528 -0.000000712 -0.000001083 16 6 0.000000235 -0.000000359 0.000001357 17 6 -0.000000779 0.000001110 0.000001579 18 6 0.000000399 -0.000000781 -0.000001910 19 6 0.000000193 -0.000000197 0.000001977 20 6 -0.000000984 0.000001357 0.000002022 21 6 0.000000633 -0.000000970 0.000003194 22 6 0.000001213 -0.000001556 -0.000002004 23 6 -0.000000571 0.000000688 0.000002151 24 6 0.000000256 -0.000000269 -0.000002152 25 6 -0.000000140 0.000000251 0.000003805 26 6 0.000000574 -0.000000775 -0.000002825 27 6 -0.000000412 0.000000603 -0.000001986 28 6 0.000000280 -0.000000402 -0.000002982 29 6 -0.000000778 0.000000947 -0.000002284 30 6 -0.000000291 0.000000529 -0.000002907 31 6 -0.000000515 0.000000938 -0.000003187 32 1 0.000000574 -0.000000738 -0.000000573 33 1 0.000000579 -0.000000824 0.000000898 34 1 0.000000951 -0.000001390 0.000001114 35 1 -0.000000733 0.000001087 -0.000001318 36 1 -0.000000572 0.000000848 -0.000000881 37 1 -0.000000224 0.000000361 -0.000002086 38 1 -0.000000625 0.000000842 0.000001294 39 1 -0.000001194 0.000001619 0.000001360 40 1 0.000000439 -0.000000705 0.000002018 41 1 -0.000001494 0.000002016 0.000002286 42 1 0.000001040 -0.000001499 0.000003120 43 1 0.000001538 -0.000002120 -0.000002247 44 1 -0.000000594 0.000000722 0.000004265 45 1 0.000001084 -0.000001402 -0.000003086 46 1 -0.000000617 0.000000920 -0.000001455 47 1 0.000000612 -0.000000715 -0.000003600 48 1 -0.000001152 0.000001654 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000044 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 2.55D-11 DEPred=-6.22D-12 R=-4.09D+00 Trust test=-4.09D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00166 0.00196 0.00324 0.00377 0.00611 Eigenvalues --- 0.00686 0.01031 0.01230 0.01471 0.01531 Eigenvalues --- 0.01813 0.01891 0.01915 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02166 0.02168 0.02171 Eigenvalues --- 0.02188 0.02197 0.02203 0.02210 0.02223 Eigenvalues --- 0.02244 0.02254 0.02256 0.02273 0.02424 Eigenvalues --- 0.02478 0.02509 0.02742 0.03485 0.04075 Eigenvalues --- 0.04953 0.05153 0.05381 0.05621 0.05661 Eigenvalues --- 0.05683 0.05887 0.06550 0.06707 0.06844 Eigenvalues --- 0.07890 0.08498 0.08546 0.09145 0.12864 Eigenvalues --- 0.14527 0.15265 0.15565 0.15944 0.15990 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16013 Eigenvalues --- 0.16047 0.16114 0.16167 0.16355 0.17167 Eigenvalues --- 0.17640 0.19554 0.20371 0.21592 0.22120 Eigenvalues --- 0.22523 0.22769 0.23232 0.23940 0.24088 Eigenvalues --- 0.24379 0.24639 0.24925 0.24993 0.25035 Eigenvalues --- 0.25272 0.25603 0.25867 0.26530 0.27636 Eigenvalues --- 0.27794 0.28819 0.30474 0.31917 0.32196 Eigenvalues --- 0.33056 0.33610 0.34218 0.34452 0.34462 Eigenvalues --- 0.34554 0.34640 0.34885 0.35180 0.35344 Eigenvalues --- 0.35355 0.35406 0.35459 0.35502 0.35545 Eigenvalues --- 0.35584 0.35901 0.35960 0.36122 0.36261 Eigenvalues --- 0.37089 0.41152 0.41716 0.42342 0.42574 Eigenvalues --- 0.43122 0.44664 0.44982 0.45557 0.46198 Eigenvalues --- 0.46496 0.46612 0.47107 0.47448 0.47708 Eigenvalues --- 0.48908 0.49198 0.49675 0.49734 0.52085 Eigenvalues --- 0.52855 0.53796 0.55591 0.56320 0.61379 Eigenvalues --- 0.64039 0.67137 1.26091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.01929305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65780993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 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D47 1.20556 0.00000 0.00000 0.00000 0.00000 1.20556 D48 -3.05740 0.00000 0.00000 -0.00000 -0.00000 -3.05740 D49 0.07274 -0.00000 0.00000 -0.00000 -0.00000 0.07274 D50 1.15534 -0.00000 0.00000 -0.00000 -0.00000 1.15534 D51 -1.99770 -0.00000 0.00000 -0.00000 -0.00000 -1.99771 D52 -0.95619 0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.17396 0.00000 0.00000 -0.00000 -0.00000 2.17395 D54 1.11577 -0.00000 0.00000 -0.00001 -0.00001 1.11576 D55 -0.98282 -0.00000 0.00000 -0.00001 -0.00001 -0.98283 D56 -3.07505 -0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05367 0.00000 0.00000 -0.00001 -0.00001 -1.05368 D58 3.13093 0.00000 0.00000 -0.00001 -0.00001 3.13093 D59 1.03870 0.00000 0.00000 -0.00001 -0.00001 1.03870 D60 -3.12180 0.00000 0.00000 -0.00001 -0.00001 -3.12181 D61 1.06280 0.00000 0.00000 -0.00001 -0.00001 1.06279 D62 -1.02943 0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87903 -0.00000 0.00000 -0.00003 -0.00003 1.87900 D64 -1.25157 -0.00000 0.00000 -0.00003 -0.00003 -1.25160 D65 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0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.701405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632348 2.627222 2 9 0 -3.562722 -1.019409 1.751019 3 9 0 -6.953497 -0.906472 -1.481414 4 8 0 -0.769917 0.276149 -1.203103 5 7 0 -2.139471 1.986225 0.764335 6 7 0 1.556501 -1.068161 0.257567 7 7 0 -1.855733 2.696824 -0.348912 8 7 0 -3.727046 3.486199 0.631625 9 7 0 8.614140 0.926804 -1.746326 10 6 0 -1.497962 -0.215951 -0.101456 11 6 0 -0.872967 -1.582241 0.305330 12 6 0 -1.382487 0.793795 1.068562 13 6 0 -2.971772 -0.418658 -0.466349 14 6 0 -0.802238 -2.536003 -0.888553 15 6 0 0.489484 -1.405520 0.914394 16 6 0 -3.934364 -0.804122 0.467453 17 6 0 -3.417746 -0.207606 -1.772131 18 6 0 2.656137 -0.963907 1.077845 19 6 0 -5.274462 -0.974732 0.158336 20 6 0 -4.752249 -0.367595 -2.134352 21 6 0 -3.261668 2.458884 1.325468 22 6 0 2.412126 -1.233163 2.402279 23 6 0 -5.660241 -0.748771 -1.156423 24 6 0 3.943315 -0.572074 0.491428 25 6 0 -2.836602 3.584772 -0.383111 26 6 0 5.139770 -0.644727 1.221762 27 6 0 3.983338 -0.109749 -0.833272 28 6 0 6.342748 -0.258766 0.652452 29 6 0 5.180919 0.277370 -1.414457 30 6 0 6.368271 0.205806 -0.671555 31 6 0 7.606048 0.603003 -1.263896 32 1 0 -1.530796 -2.008692 1.069482 33 1 0 -0.332075 1.063936 1.199516 34 1 0 -1.766380 0.383437 2.001137 35 1 0 -0.133951 -2.135034 -1.652028 36 1 0 -1.794040 -2.674790 -1.326886 37 1 0 -0.424272 -3.510957 -0.570052 38 1 0 -0.985781 1.225733 -1.277541 39 1 0 -2.686387 0.084294 -2.517591 40 1 0 -5.988679 -1.270810 0.917929 41 1 0 -5.088623 -0.201806 -3.152065 42 1 0 -3.687871 2.036013 2.224129 43 1 0 3.095439 -1.208780 3.239828 44 1 0 -2.900940 4.328230 -1.165520 45 1 0 5.137315 -1.016681 2.241306 46 1 0 3.057968 -0.056591 -1.396713 47 1 0 7.264297 -0.319308 1.222364 48 1 0 5.204656 0.636771 -2.438286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771411 4.686015 0.000000 4 O 4.545406 4.266739 6.301802 0.000000 5 N 4.998332 3.468865 6.048631 2.944631 0.000000 6 N 2.562168 5.332843 8.687362 3.058258 4.821441 7 N 5.869579 4.597163 6.344565 2.787168 1.350844 8 N 7.094648 4.645487 5.845552 4.734476 2.188133 9 N 9.345175 12.817766 15.677448 9.422259 11.093509 10 C 3.815701 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105088 6.373536 2.395747 3.814272 12 C 3.593701 2.916656 6.358416 2.409080 1.444807 13 C 4.998475 2.372097 4.137929 2.423577 2.826796 14 C 3.952759 4.109461 6.390997 2.829873 4.997077 15 C 1.749152 4.155646 7.834980 2.982934 4.293932 16 C 5.235168 1.353516 3.594958 3.737842 3.331038 17 C 6.233378 3.618374 3.615863 2.751147 3.588948 18 C 2.536710 6.255433 9.944756 4.298640 5.639097 19 C 6.554960 2.338523 2.347892 4.869204 4.354615 20 C 7.394581 4.115330 2.358433 4.140120 4.557353 21 C 5.884144 3.517136 5.730080 4.167353 1.340747 22 C 1.712500 6.014036 10.144195 5.040060 5.810710 23 C 7.506176 3.595282 1.342758 4.996790 4.854414 24 C 3.975696 7.624124 11.079009 5.079909 6.604519 25 C 7.016469 5.126426 6.190830 3.986297 2.087577 26 C 4.702662 8.726618 12.394466 6.453866 7.753612 27 C 4.966884 8.028017 10.984954 4.783213 6.665902 28 C 6.077046 9.995186 13.481952 7.370157 8.774995 29 C 6.285577 9.388989 12.192211 5.954588 7.826585 30 C 6.759460 10.295369 13.392630 7.158297 8.809844 31 C 8.183992 11.681753 14.639200 8.382561 10.049983 32 H 2.797390 2.360486 6.093246 3.311205 4.052525 33 H 3.241208 3.883499 7.410339 2.566105 2.075254 34 H 3.293691 2.292898 6.379515 3.357321 2.058593 35 H 4.400854 4.958005 6.931426 2.533730 5.181283 36 H 4.822377 3.916889 5.456264 3.126051 5.120312 37 H 3.893472 4.630879 7.088349 3.855178 5.911134 38 H 5.144975 4.566559 6.340465 0.976652 2.465484 39 H 6.427111 4.495236 4.501501 2.331853 3.832427 40 H 6.973156 2.577306 2.611602 5.841860 5.044627 41 H 8.347284 5.199720 2.601035 4.762155 5.368722 42 H 5.781114 3.094366 5.749225 4.832960 2.128619 43 H 2.449355 6.825212 11.106873 6.073354 6.613653 44 H 7.958076 6.127104 6.627602 4.578431 3.128764 45 H 4.435178 8.713841 12.651424 6.959221 8.009401 46 H 4.893490 7.393833 10.047831 3.847195 5.988038 47 H 6.780615 10.862502 14.484503 8.413445 9.693097 48 H 7.109494 9.856983 12.293001 6.111567 8.124901 6 7 8 9 10 6 N 0.000000 7 N 5.117252 0.000000 8 N 6.985555 2.255300 0.000000 9 N 7.603009 10.709994 12.826146 0.000000 10 C 3.191379 2.945080 4.383166 10.308544 0.000000 11 C 2.483722 4.438948 5.825918 10.025458 1.556548 12 C 3.572428 2.419652 3.596792 10.386232 1.549796 13 C 4.631540 3.311429 4.126002 11.733796 1.531781 14 C 3.005295 5.365029 6.865301 10.069507 2.546801 15 C 1.297597 4.891340 6.464364 8.861670 2.529222 16 C 5.501215 4.152564 4.298464 12.859310 2.570147 17 C 5.440897 3.591817 4.417907 12.085273 2.544955 18 C 1.375836 5.982771 7.794073 6.859193 4.382547 19 C 6.832323 5.042354 4.745356 14.146973 3.860725 20 C 6.783243 4.579112 4.853184 13.434522 3.840058 21 C 6.065905 2.199277 1.324150 12.361958 3.507352 22 C 2.314976 6.420940 7.943364 7.767970 4.753125 23 C 7.360893 5.196007 4.986916 14.384488 4.326826 24 C 2.449015 6.709756 8.678922 5.391733 5.485055 25 C 6.431143 1.323528 1.353623 11.833961 4.039404 26 C 3.734808 7.910123 9.799655 4.832235 6.781905 27 C 2.828077 6.496630 8.632890 4.832436 5.530957 28 C 4.870238 8.772304 10.743646 3.509833 7.876988 29 C 4.212187 7.516888 9.686840 3.509830 6.824572 30 C 5.063535 8.599041 10.694610 2.592084 7.898133 31 C 6.457914 9.733785 11.846723 1.163544 9.214388 32 H 3.327943 4.925374 5.933722 10.930033 2.141517 33 H 2.999971 2.717625 4.209001 9.419743 2.165625 34 H 4.023520 3.298860 3.917513 11.049612 2.202774 35 H 2.764489 5.292399 7.051500 9.268918 2.819162 36 H 4.039539 5.460264 6.747597 11.021689 2.763192 37 H 3.252025 6.374522 7.830232 10.137566 3.497064 38 H 3.752559 1.945065 4.033505 9.616007 1.929756 39 H 5.199206 3.495492 4.751157 11.358106 2.709282 40 H 7.576733 5.867559 5.275044 15.005668 4.724237 41 H 7.518899 5.168298 5.456335 13.820839 4.711610 42 H 6.403648 3.227065 2.154215 12.974372 3.908375 43 H 3.358868 7.255818 8.682848 7.738120 5.766214 44 H 7.142477 2.102568 2.149697 12.020985 4.873414 45 H 4.093911 8.330790 10.071936 5.636191 7.082132 46 H 2.452411 5.729192 7.918455 5.653348 4.739154 47 H 5.836998 9.733494 11.646479 3.491130 8.862300 48 H 4.845972 7.645809 9.865034 3.491061 7.149335 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060765 0.000000 15 C 1.502818 2.892236 3.854950 2.489409 0.000000 16 C 3.162894 3.070301 1.395404 3.827320 4.486854 17 C 3.561091 3.635193 1.395888 3.611513 4.890691 18 C 3.665200 4.404552 5.861330 4.277682 2.217233 19 C 4.445653 4.370775 2.449864 4.851220 5.829261 20 C 4.740912 4.791951 2.440274 4.675104 6.152065 21 C 4.803880 2.523855 3.402190 5.991626 5.401272 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074385 5.062535 2.795182 5.183257 6.522172 24 C 4.924596 5.528368 6.982786 5.318048 3.578056 25 C 5.570264 3.465740 4.006576 6.469775 6.135909 26 C 6.154006 6.680767 8.288422 6.583146 4.722123 27 C 5.200803 5.764151 6.971629 5.365771 4.115869 28 C 7.344292 7.807706 9.382833 7.655803 5.970289 29 C 6.562420 7.036360 8.237095 6.632481 5.501384 30 C 7.522430 7.965424 9.363144 7.679896 6.298551 31 C 8.895587 9.288192 10.656929 8.982957 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188156 2.618104 34 H 2.745512 1.088790 2.860912 4.219362 3.077386 35 H 2.164019 4.187898 3.522074 1.090998 2.739960 36 H 2.169371 4.235403 2.686579 1.093192 3.442218 37 H 2.165079 4.704692 4.007845 1.093086 2.733385 38 H 3.225357 2.418295 2.703001 3.786246 3.728871 39 H 3.746293 3.881242 2.131196 3.615208 4.907567 40 H 5.161663 5.049979 3.426969 5.635890 6.479564 41 H 5.624139 5.704417 3.426537 5.380062 7.007161 42 H 4.969631 2.862383 3.711722 6.238510 5.568649 43 H 4.949647 5.364375 7.153397 5.830690 3.498193 44 H 6.419481 4.448489 4.798625 7.183241 6.978316 45 H 6.339665 6.867384 8.570083 6.883506 4.849147 46 H 4.547176 5.149600 6.111827 4.615939 3.709169 47 H 8.285591 8.719491 10.374908 8.627786 6.868245 48 H 7.027727 7.464120 8.476818 6.967850 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620635 6.751771 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440337 4.090190 6.840849 4.147681 4.709689 22 C 6.648726 7.243264 1.373378 8.011598 8.523995 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881132 7.709848 1.467735 9.232579 9.085669 25 C 4.603361 4.080348 7.279769 5.198596 4.728399 26 C 9.106827 9.076649 2.508191 10.473587 10.449514 27 C 8.053822 7.461037 2.478592 9.350848 8.835710 28 C 10.293234 10.057259 3.777471 11.649735 11.440152 29 C 9.370143 8.619754 3.758572 10.646898 9.980083 30 C 10.414489 9.856384 4.267150 11.731821 11.230963 31 C 11.754092 11.065235 5.695663 13.054483 12.426876 32 H 2.755098 3.857364 4.315327 3.989273 4.830685 33 H 4.123354 4.468655 3.613358 5.446780 5.718558 34 H 2.909061 4.160997 4.714495 4.188935 5.155748 35 H 4.550457 3.809555 4.075333 5.572125 4.968415 36 H 3.361553 2.986915 5.339844 4.148424 3.837467 37 H 4.552374 4.617143 4.323419 5.521534 5.573073 38 H 3.982394 2.865927 4.858593 5.029571 4.178409 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348587 4.590958 7.110550 3.981125 5.089852 43 H 7.567558 8.279110 2.219712 8.922198 9.548592 44 H 5.484123 4.605309 7.995029 5.958826 5.139723 45 H 9.245923 9.484269 2.740926 10.618175 10.833798 46 H 7.275069 6.488345 2.666107 8.525876 7.851135 47 H 11.234542 11.094391 4.655269 12.600882 12.476668 48 H 9.697483 8.689220 4.628206 10.915645 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711898 8.835276 0.000000 24 C 7.860923 2.536322 9.745509 0.000000 25 C 2.089868 7.649839 5.229775 8.000717 0.000000 26 C 8.956970 3.029839 11.059242 1.403627 9.169885 27 C 7.984244 3.768230 9.670129 1.403630 7.769409 28 C 10.004168 4.411478 12.148411 2.425153 10.005280 29 C 9.140211 4.951303 10.892672 2.426029 8.734026 30 C 10.089608 5.212501 12.076068 2.799650 9.809704 31 C 11.325032 6.617339 13.335414 4.228189 10.895672 32 H 4.797987 4.233724 4.857404 5.688928 5.924694 33 H 3.247192 3.775439 6.101288 4.632157 3.889984 34 H 2.645731 4.498247 5.139478 5.982712 4.132621 35 H 6.304932 4.871682 5.719024 4.864293 6.452182 36 H 5.961839 5.803171 4.322745 6.375338 6.415588 37 H 6.876250 4.697686 5.948855 5.370251 7.496910 38 H 3.670965 5.579697 5.075817 5.536908 3.128995 39 H 4.553979 7.206638 3.374994 7.310127 4.102672 40 H 4.638242 8.531016 2.164101 9.965673 5.933378 41 H 5.519542 9.390191 2.146744 9.746182 5.203546 42 H 1.080768 6.923093 4.803477 8.248599 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443514 44 H 3.135220 8.478617 5.778388 8.579177 1.081219 45 H 9.135711 2.738509 11.322701 2.164575 9.573102 46 H 7.326369 4.029116 8.748945 2.148171 7.002348 47 H 10.886915 5.076504 13.148641 3.409850 10.947490 48 H 9.442700 5.892872 11.027642 3.411086 8.807740 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732461 4.912490 6.826571 6.151800 7.009417 34 H 7.025629 6.429337 8.245565 7.742254 8.564309 35 H 6.188039 4.660924 7.125913 5.841573 6.979954 36 H 7.661233 6.340441 8.715634 7.574495 8.680474 37 H 6.510334 5.573556 7.606828 6.817816 7.743596 38 H 6.875137 5.164594 7.722431 6.240699 7.449130 39 H 8.704192 6.881846 9.575600 7.946614 9.241723 40 H 11.150187 10.190971 12.375734 11.515068 12.545958 41 H 11.133130 9.364068 12.047981 10.426524 11.729429 42 H 9.279998 8.532259 10.409106 9.746157 10.623589 43 H 2.927463 4.311192 4.259349 5.312272 5.292580 44 H 9.751022 8.197519 10.478135 9.043665 10.156606 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324341 3.300740 0.000000 34 H 9.927289 2.577938 1.778456 0.000000 35 H 8.219190 3.061659 4.289985 4.727910 0.000000 36 H 9.955378 2.501113 4.743219 4.519874 1.775655 37 H 9.049427 2.483801 4.906070 4.855777 1.774296 38 H 8.614377 4.033245 2.566968 3.473979 3.487206 39 H 10.381475 4.310808 4.507701 4.621125 3.491352 40 H 13.895615 4.521079 6.125969 4.662368 6.452084 41 H 12.859533 5.808996 6.569865 6.159164 5.525962 42 H 11.906824 4.727137 3.640897 2.544182 6.712121 43 H 6.626589 5.172264 4.590856 5.263725 5.934406 44 H 11.148264 6.857777 4.779966 5.184239 7.047460 45 H 4.583062 6.842584 5.943780 7.048335 6.647933 46 H 4.597579 5.563234 4.414565 5.917208 3.817520 47 H 2.673750 8.957178 7.721318 9.091395 8.142055 48 H 2.673390 8.041717 6.638634 8.268495 6.066451 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983692 4.822040 0.000000 39 H 3.134741 4.672890 2.394299 0.000000 40 H 4.960378 6.180207 6.006813 4.954214 0.000000 41 H 4.505686 6.274827 4.731282 2.501031 4.303223 42 H 6.195803 7.016224 4.496615 5.224566 4.234968 43 H 6.849166 5.674820 6.556663 8.261321 9.376367 44 H 7.091795 8.242652 3.647721 4.459273 6.724889 45 H 7.970258 6.712407 7.409656 9.223316 11.207303 46 H 5.513785 4.974134 4.243873 5.854385 9.416672 47 H 9.700538 8.515484 8.757879 10.637963 13.290575 48 H 7.821982 7.237319 6.325797 7.910757 11.840346 41 42 43 44 45 41 H 0.000000 42 H 5.989441 0.000000 43 H 10.433081 7.587729 0.000000 44 H 5.408655 4.166922 9.274812 0.000000 45 H 11.589750 9.338263 2.281054 10.236605 0.000000 46 H 8.334825 7.936992 4.777704 7.401938 4.298911 47 H 13.105116 11.247269 4.716004 11.429507 2.459395 48 H 10.352019 10.137704 6.332127 8.997082 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352729060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810159820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3335 2811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2621 2161. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001018 -0.000001705 -0.000001676 2 9 0.000000717 -0.000001265 0.000000920 3 9 -0.000000722 0.000000853 0.000002749 4 8 -0.000000358 0.000000770 0.000000330 5 7 0.000000539 -0.000000666 0.000002368 6 7 0.000000521 0.000000037 -0.000001353 7 7 -0.000000062 0.000000113 0.000002517 8 7 0.000000384 -0.000000446 0.000003863 9 7 -0.000000797 0.000001292 -0.000003488 10 6 0.000000097 -0.000000194 0.000000810 11 6 0.000000018 0.000000080 -0.000000659 12 6 0.000000587 -0.000000505 0.000001254 13 6 -0.000000294 0.000000297 0.000000784 14 6 -0.000000401 0.000000297 -0.000001366 15 6 0.000000460 -0.000000796 -0.000000610 16 6 -0.000000021 -0.000000467 0.000001755 17 6 -0.000000901 0.000001065 0.000001418 18 6 0.000000043 -0.000000894 -0.000002070 19 6 0.000000342 -0.000000182 0.000002088 20 6 -0.000001158 0.000001313 0.000002147 21 6 0.000000661 -0.000001063 0.000003229 22 6 0.000001369 -0.000001553 -0.000001824 23 6 -0.000000388 0.000000799 0.000001886 24 6 0.000000413 -0.000000208 -0.000002135 25 6 -0.000000581 0.000000327 0.000004140 26 6 0.000000858 -0.000000756 -0.000002794 27 6 -0.000000444 0.000000722 -0.000002350 28 6 0.000000205 -0.000000492 -0.000002919 29 6 -0.000000685 0.000000951 -0.000002060 30 6 -0.000000209 0.000000603 -0.000003095 31 6 -0.000000849 0.000000816 -0.000002992 32 1 0.000000592 -0.000000734 -0.000000591 33 1 0.000000504 -0.000000754 0.000000896 34 1 0.000000940 -0.000001486 0.000001072 35 1 -0.000000662 0.000001154 -0.000001340 36 1 -0.000000563 0.000000887 -0.000000857 37 1 -0.000000276 0.000000436 -0.000002061 38 1 -0.000000613 0.000000888 0.000001351 39 1 -0.000001138 0.000001573 0.000001445 40 1 0.000000420 -0.000000709 0.000002040 41 1 -0.000001517 0.000002012 0.000002275 42 1 0.000000952 -0.000001404 0.000003164 43 1 0.000001636 -0.000002104 -0.000002292 44 1 -0.000000535 0.000000666 0.000004245 45 1 0.000001049 -0.000001465 -0.000003098 46 1 -0.000000574 0.000000948 -0.000001418 47 1 0.000000621 -0.000000741 -0.000003601 48 1 -0.000001200 0.000001690 -0.000002095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000086 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= -2.96D-11 DEPred=-2.70D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00161 0.00248 0.00301 0.00347 0.00619 Eigenvalues --- 0.00684 0.01023 0.01257 0.01469 0.01529 Eigenvalues --- 0.01811 0.01894 0.01919 0.02045 0.02061 Eigenvalues --- 0.02122 0.02129 0.02166 0.02169 0.02172 Eigenvalues --- 0.02187 0.02197 0.02204 0.02209 0.02223 Eigenvalues --- 0.02244 0.02255 0.02256 0.02274 0.02421 Eigenvalues --- 0.02474 0.02510 0.02746 0.03532 0.04060 Eigenvalues --- 0.04952 0.05079 0.05396 0.05619 0.05659 Eigenvalues --- 0.05681 0.05895 0.06550 0.06703 0.06821 Eigenvalues --- 0.07851 0.08519 0.08570 0.09154 0.12844 Eigenvalues --- 0.14392 0.15380 0.15394 0.15953 0.15990 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16014 Eigenvalues --- 0.16051 0.16112 0.16176 0.16356 0.17169 Eigenvalues --- 0.17606 0.19375 0.20463 0.21781 0.22115 Eigenvalues --- 0.22542 0.22763 0.23075 0.23863 0.24109 Eigenvalues --- 0.24337 0.24710 0.24918 0.25000 0.25029 Eigenvalues --- 0.25303 0.25594 0.25862 0.26495 0.27630 Eigenvalues --- 0.27786 0.28833 0.30485 0.32152 0.32215 Eigenvalues --- 0.33044 0.33654 0.34223 0.34454 0.34462 Eigenvalues --- 0.34516 0.34651 0.34897 0.35117 0.35343 Eigenvalues --- 0.35355 0.35401 0.35457 0.35511 0.35564 Eigenvalues --- 0.35587 0.35902 0.35981 0.36122 0.36243 Eigenvalues --- 0.37063 0.40980 0.41642 0.42309 0.42499 Eigenvalues --- 0.43160 0.44845 0.45094 0.45561 0.46195 Eigenvalues --- 0.46530 0.46751 0.47135 0.47452 0.47677 Eigenvalues --- 0.48943 0.49239 0.49683 0.49759 0.52083 Eigenvalues --- 0.52769 0.53734 0.55288 0.56312 0.61443 Eigenvalues --- 0.63928 0.66968 1.25988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.33487333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61464800D-03 Quartic linear search produced a step of -0.21303. Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 -0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 -0.00000 0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 -0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 -0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 -0.00000 0.00000 0.00000 2.11124 A50 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 -0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 -0.00000 0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 -0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 -0.00000 0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 -0.00000 0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 -0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 0.00000 -0.00000 0.00000 0.00000 3.12625 D5 -2.85326 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 -0.00000 0.00000 0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 1.06849 0.00000 0.00000 0.00000 0.00000 1.06850 D12 3.13628 0.00000 0.00000 0.00000 0.00001 3.13629 D13 1.94743 -0.00000 0.00000 0.00000 0.00001 1.94744 D14 -2.25573 0.00000 0.00000 0.00000 0.00001 -2.25572 D15 -0.18794 0.00000 0.00000 0.00001 0.00001 -0.18793 D16 -0.02033 -0.00000 0.00000 0.00000 0.00000 -0.02033 D17 3.12998 0.00000 0.00000 0.00000 0.00000 3.12998 D18 -2.99393 0.00000 -0.00000 -0.00000 -0.00000 -2.99393 D19 0.15639 0.00000 -0.00000 0.00000 0.00000 0.15639 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12699 0.00000 0.00000 0.00000 0.00000 3.12699 D22 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D23 -3.12781 0.00000 0.00000 -0.00000 0.00000 -3.12781 D24 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D25 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D26 0.01765 -0.00000 0.00000 -0.00000 -0.00000 0.01765 D27 -3.13312 -0.00000 -0.00000 -0.00000 -0.00000 -3.13312 D28 -0.00969 0.00000 -0.00000 0.00000 0.00000 -0.00968 D29 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D30 -0.93696 0.00000 0.00000 0.00000 0.00001 -0.93695 D31 1.22092 -0.00000 0.00000 0.00000 0.00001 1.22092 D32 -3.01217 0.00000 0.00000 0.00000 0.00001 -3.01216 D33 -3.00764 0.00000 0.00000 0.00000 0.00001 -3.00763 D34 -0.84976 0.00000 0.00000 0.00000 0.00001 -0.84975 D35 1.20034 0.00000 0.00000 0.00000 0.00001 1.20034 D36 1.16850 0.00000 0.00000 0.00000 0.00001 1.16851 D37 -2.95681 0.00000 0.00000 0.00000 0.00001 -2.95680 D38 -0.90671 0.00000 0.00000 0.00000 0.00001 -0.90670 D39 1.23610 0.00000 -0.00000 0.00000 0.00000 1.23610 D40 -0.84501 0.00000 -0.00000 0.00000 0.00000 -0.84501 D41 -2.95530 0.00000 -0.00000 0.00000 0.00000 -2.95530 D42 -2.98987 -0.00000 0.00000 0.00000 0.00000 -2.98987 D43 1.21221 0.00000 0.00000 0.00000 0.00000 1.21221 D44 -0.89809 0.00000 0.00000 0.00000 0.00000 -0.89809 D45 -0.88622 -0.00000 -0.00000 0.00000 0.00000 -0.88622 D46 -2.96733 -0.00000 -0.00000 0.00000 0.00000 -2.96733 D47 1.20556 -0.00000 -0.00000 0.00000 0.00000 1.20556 D48 -3.05740 0.00000 0.00000 0.00000 0.00000 -3.05740 D49 0.07274 0.00000 0.00000 0.00000 0.00000 0.07274 D50 1.15534 0.00000 0.00000 0.00000 0.00000 1.15534 D51 -1.99771 0.00000 0.00000 0.00000 0.00000 -1.99770 D52 -0.95619 0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.17395 0.00000 0.00000 0.00000 0.00000 2.17396 D54 1.11576 0.00000 0.00000 0.00000 0.00001 1.11576 D55 -0.98283 0.00000 0.00000 0.00000 0.00001 -0.98282 D56 -3.07506 0.00000 0.00000 0.00000 0.00001 -3.07505 D57 -1.05368 -0.00000 0.00000 0.00000 0.00000 -1.05367 D58 3.13093 -0.00000 0.00000 0.00000 0.00000 3.13093 D59 1.03870 -0.00000 0.00000 0.00000 0.00000 1.03870 D60 -3.12181 0.00000 0.00000 0.00000 0.00001 -3.12180 D61 1.06279 0.00000 0.00000 0.00000 0.00001 1.06280 D62 -1.02943 0.00000 0.00000 0.00000 0.00001 -1.02943 D63 1.87900 0.00000 0.00001 0.00001 0.00001 1.87901 D64 -1.25160 0.00000 0.00001 0.00001 0.00001 -1.25159 D65 -2.23774 0.00000 0.00001 0.00001 0.00001 -2.23773 D66 0.91485 0.00000 0.00001 0.00001 0.00001 0.91486 D67 -0.15547 0.00000 0.00001 0.00001 0.00001 -0.15546 D68 2.99712 0.00000 0.00001 0.00001 0.00001 2.99713 D69 -0.00744 -0.00000 -0.00000 -0.00000 -0.00000 -0.00744 D70 3.12613 -0.00000 -0.00000 -0.00000 -0.00000 3.12613 D71 -3.13802 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D74 0.01982 0.00000 -0.00000 0.00000 0.00000 0.01982 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13254 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13632 -0.00000 0.00000 -0.00000 0.00000 -3.13632 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 -0.00000 -0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 0.00000 0.00000 -0.00000 -0.00000 -3.12646 D87 3.13055 -0.00000 -0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96802 0.00000 0.00001 -0.00002 -0.00001 -2.96803 D90 0.17559 0.00000 0.00001 -0.00002 -0.00001 0.17558 D91 0.18808 0.00000 0.00002 -0.00002 -0.00001 0.18807 D92 -2.95150 0.00000 0.00002 -0.00002 -0.00001 -2.95150 D93 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 -0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 -0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 -0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D109 -0.00425 0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.375666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632372 2.627216 2 9 0 -3.562718 -1.019396 1.751024 3 9 0 -6.953504 -0.906463 -1.481396 4 8 0 -0.769919 0.276138 -1.203116 5 7 0 -2.139459 1.986225 0.764326 6 7 0 1.556498 -1.068162 0.257565 7 7 0 -1.855727 2.696818 -0.348928 8 7 0 -3.727028 3.486206 0.631623 9 7 0 8.614131 0.926837 -1.746309 10 6 0 -1.497960 -0.215956 -0.101464 11 6 0 -0.872970 -1.582246 0.305326 12 6 0 -1.382476 0.793794 1.068552 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802241 -2.536010 -0.888556 15 6 0 0.489482 -1.405528 0.914391 16 6 0 -3.934364 -0.804114 0.467459 17 6 0 -3.417752 -0.207614 -1.772132 18 6 0 2.656134 -0.963916 1.077843 19 6 0 -5.274464 -0.974719 0.158348 20 6 0 -4.752257 -0.367599 -2.134347 21 6 0 -3.261648 2.458891 1.325467 22 6 0 2.412125 -1.233186 2.402275 23 6 0 -5.660247 -0.748765 -1.156411 24 6 0 3.943312 -0.572076 0.491430 25 6 0 -2.836593 3.584770 -0.383121 26 6 0 5.139766 -0.644728 1.221765 27 6 0 3.983334 -0.109744 -0.833268 28 6 0 6.342743 -0.258759 0.652459 29 6 0 5.180914 0.277384 -1.414449 30 6 0 6.368266 0.205821 -0.671545 31 6 0 7.606041 0.603027 -1.263882 32 1 0 -1.530800 -2.008694 1.069477 33 1 0 -0.332063 1.063932 1.199499 34 1 0 -1.766366 0.383438 2.001129 35 1 0 -0.133948 -2.135047 -1.652028 36 1 0 -1.794043 -2.674791 -1.326893 37 1 0 -0.424284 -3.510967 -0.570050 38 1 0 -0.985781 1.225723 -1.277556 39 1 0 -2.686393 0.084277 -2.517595 40 1 0 -5.988679 -1.270790 0.917945 41 1 0 -5.088635 -0.201816 -3.152060 42 1 0 -3.687846 2.036028 2.224134 43 1 0 3.095440 -1.208811 3.239824 44 1 0 -2.900934 4.328224 -1.165534 45 1 0 5.137311 -1.016687 2.241307 46 1 0 3.057965 -0.056587 -1.396710 47 1 0 7.264291 -0.319300 1.222371 48 1 0 5.204651 0.636789 -2.438276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545417 4.266741 6.301803 0.000000 5 N 4.998343 3.468861 6.048632 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058259 4.821429 7 N 5.869594 4.597158 6.344560 2.787168 1.350844 8 N 7.094657 4.645482 5.845557 4.734479 2.188133 9 N 9.345174 12.817754 15.677451 9.422254 11.093480 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593711 2.916656 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952753 4.109469 6.391003 2.829871 4.997077 15 C 1.749151 4.155643 7.834979 2.982939 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255427 9.944755 4.298645 5.639090 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140122 4.557357 21 C 5.884151 3.517133 5.730087 4.167356 1.340747 22 C 1.712500 6.014032 10.144194 5.040070 5.810714 23 C 7.506174 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624117 11.079010 5.079911 6.604504 25 C 7.016482 5.126420 6.190828 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453869 7.753598 27 C 4.966885 8.028009 10.984957 4.783211 6.665883 28 C 6.077045 9.995177 13.481953 7.370158 8.774976 29 C 6.285577 9.388981 12.192215 5.954585 7.826561 30 C 6.759460 10.295360 13.392632 7.158295 8.809821 31 C 8.183991 11.681742 14.639202 8.382557 10.049957 32 H 2.797388 2.360488 6.093242 3.311205 4.052525 33 H 3.241225 3.883499 7.410340 2.566105 2.075254 34 H 3.293695 2.292897 6.379516 3.357321 2.058593 35 H 4.400846 4.958014 6.931442 2.533731 5.181285 36 H 4.822373 3.916902 5.456272 3.126042 5.120311 37 H 3.893462 4.630883 7.088350 3.855178 5.911133 38 H 5.144988 4.566559 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832434 40 H 6.973152 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368728 42 H 5.781117 3.094368 5.749238 4.832965 2.128620 43 H 2.449356 6.825208 11.106872 6.073367 6.613661 44 H 7.958090 6.127096 6.627597 4.578432 3.128764 45 H 4.435177 8.713833 12.651422 6.959225 8.009390 46 H 4.893490 7.393827 10.047835 3.847191 5.988019 47 H 6.780615 10.862492 14.484503 8.413446 9.693078 48 H 7.109494 9.856974 12.293006 6.111561 8.124875 6 7 8 9 10 6 N 0.000000 7 N 5.117244 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709970 12.826112 0.000000 10 C 3.191374 2.945078 4.383168 10.308535 0.000000 11 C 2.483722 4.438946 5.825918 10.025457 1.556547 12 C 3.572415 2.419652 3.596792 10.386208 1.549796 13 C 4.631538 3.311426 4.126006 11.733791 1.531782 14 C 3.005299 5.365028 6.865305 10.069515 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529223 16 C 5.501212 4.152558 4.298463 12.859304 2.570149 17 C 5.440898 3.591818 4.417917 12.085274 2.544956 18 C 1.375836 5.982770 7.794065 6.859192 4.382546 19 C 6.832321 5.042348 4.745355 14.146968 3.860726 20 C 6.783245 4.579111 4.853194 13.434526 3.840059 21 C 6.065892 2.199277 1.324150 12.361923 3.507354 22 C 2.314976 6.420951 7.943366 7.767969 4.753129 23 C 7.360893 5.196002 4.986920 14.384488 4.326827 24 C 2.449015 6.709749 8.678907 5.391732 5.485051 25 C 6.431135 1.323528 1.353623 11.833933 4.039404 26 C 3.734808 7.910116 9.799639 4.832235 6.781902 27 C 2.828077 6.496616 8.632870 4.832435 5.530950 28 C 4.870238 8.772293 10.743625 3.509834 7.876983 29 C 4.212187 7.516869 9.686815 3.509829 6.824565 30 C 5.063535 8.599024 10.694584 2.592083 7.898126 31 C 6.457914 9.733764 11.846692 1.163544 9.214380 32 H 3.327943 4.925372 5.933722 10.930033 2.141516 33 H 2.999955 2.717627 4.209000 9.419712 2.165626 34 H 4.023504 3.298860 3.917513 11.049584 2.202773 35 H 2.764488 5.292401 7.051508 9.268922 2.819165 36 H 4.039540 5.460257 6.747600 11.021693 2.763189 37 H 3.252036 6.374520 7.830233 10.137586 3.497063 38 H 3.752557 1.945065 4.033508 9.615996 1.929756 39 H 5.199207 3.495496 4.751170 11.358109 2.709281 40 H 7.576731 5.867552 5.275041 15.005662 4.724238 41 H 7.518902 5.168299 5.456348 13.820847 4.711611 42 H 6.403634 3.227065 2.154215 12.974335 3.908380 43 H 3.358867 7.255834 8.682854 7.738118 5.766219 44 H 7.142471 2.102567 2.149697 12.020959 4.873413 45 H 4.093911 8.330787 10.071923 5.636192 7.082130 46 H 2.452410 5.729176 7.918437 5.653347 4.739148 47 H 5.836999 9.733483 11.646457 3.491131 8.862295 48 H 4.845972 7.645786 9.865006 3.491060 7.149327 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561089 3.635196 1.395888 3.611514 4.890692 18 C 3.665200 4.404544 5.861329 4.277683 2.217233 19 C 4.445654 4.370776 2.449864 4.851228 5.829259 20 C 4.740911 4.791953 2.440275 4.675107 6.152066 21 C 4.803880 2.523855 3.402196 5.991630 5.401268 22 C 3.912913 4.504050 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183263 6.522171 24 C 4.924596 5.528353 6.982785 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135910 26 C 6.154006 6.680753 8.288421 6.583149 4.722123 27 C 5.200803 5.764133 6.971627 5.365777 4.115869 28 C 7.344292 7.807689 9.382831 7.655808 5.970289 29 C 6.562420 7.036339 8.237092 6.632488 5.501384 30 C 7.522430 7.965403 9.363141 7.679902 6.298551 31 C 8.895586 9.288169 10.656925 8.982964 7.708734 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164019 4.187897 3.522083 1.090998 2.739957 36 H 2.169371 4.235402 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733387 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746289 3.881245 2.131195 3.615204 4.907568 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624138 5.704420 3.426537 5.380064 7.007162 42 H 4.969634 2.862385 3.711732 6.238517 5.568645 43 H 4.949647 5.364381 7.153401 5.830686 3.498193 44 H 6.419480 4.448488 4.798622 7.183240 6.978318 45 H 6.339665 6.867373 8.570081 6.883507 4.849147 46 H 4.547176 5.149581 6.111826 4.615945 3.709169 47 H 8.285591 8.719474 10.374906 8.627790 6.868245 48 H 7.027727 7.464097 8.476815 6.967858 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440339 4.090200 6.840839 4.147683 4.709700 22 C 6.648724 7.243268 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085672 25 C 4.603357 4.080352 7.279767 5.198591 4.728402 26 C 9.106822 9.076651 2.508191 10.473583 10.449517 27 C 8.053818 7.461040 2.478592 9.350846 8.835715 28 C 10.293228 10.057261 3.777471 11.649731 11.440155 29 C 9.370139 8.619757 3.758572 10.646896 9.980088 30 C 10.414484 9.856386 4.267150 11.731818 11.230967 31 C 11.754086 11.065237 5.695662 13.054479 12.426880 32 H 2.755097 3.857359 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613349 5.446781 5.718560 34 H 2.909061 4.160999 4.714481 4.188935 5.155750 35 H 4.550469 3.809565 4.075329 5.572138 4.968428 36 H 3.361563 2.986910 5.339843 4.148436 3.837466 37 H 4.552377 4.617140 4.323424 5.521536 5.573072 38 H 3.982393 2.865928 4.858597 5.029569 4.178410 39 H 3.355178 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348595 4.590972 7.110536 3.981134 5.089868 43 H 7.567557 8.279116 2.219712 8.922196 9.548596 44 H 5.484117 4.605311 7.995029 5.958818 5.139723 45 H 9.245918 9.484270 2.740925 10.618170 10.833800 46 H 7.275066 6.488348 2.666107 8.525875 7.851141 47 H 11.234536 11.094394 4.655269 12.600877 12.476671 48 H 9.697479 8.689223 4.628206 10.915643 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711905 8.835276 0.000000 24 C 7.860906 2.536322 9.745509 0.000000 25 C 2.089868 7.649848 5.229773 8.000708 0.000000 26 C 8.956951 3.029837 11.059242 1.403628 9.169875 27 C 7.984222 3.768231 9.670131 1.403630 7.769394 28 C 10.004144 4.411476 12.148411 2.425153 10.005266 29 C 9.140185 4.951303 10.892674 2.426029 8.734006 30 C 10.089580 5.212500 12.076069 2.799649 9.809684 31 C 11.325000 6.617337 13.335415 4.228188 10.895647 32 H 4.797987 4.233724 4.857400 5.688929 5.924692 33 H 3.247191 3.775446 6.101289 4.632140 3.889985 34 H 2.645731 4.498242 5.139479 5.982694 4.132621 35 H 6.304939 4.871675 5.719038 4.864292 6.452187 36 H 5.961844 5.803169 4.322752 6.375339 6.415585 37 H 6.876251 4.697683 5.948856 5.370262 7.496910 38 H 3.670968 5.579709 5.075817 5.536908 3.128997 39 H 4.553991 7.206644 3.374994 7.310132 4.102681 40 H 4.638243 8.531011 2.164101 9.965669 5.933371 41 H 5.519555 9.390195 2.146743 9.746188 5.203552 42 H 1.080768 6.923087 4.803491 8.248578 3.149764 43 H 7.584812 1.081203 9.808189 2.945842 8.443528 44 H 3.135220 8.478629 5.778383 8.579171 1.081218 45 H 9.135695 2.738507 11.322700 2.164575 9.573096 46 H 7.326349 4.029117 8.748947 2.148171 7.002333 47 H 10.886890 5.076503 13.148640 3.409850 10.947476 48 H 9.442672 5.892873 11.027645 3.411086 8.807716 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134503 8.076438 7.512865 8.386326 33 H 5.732446 4.912466 6.826551 6.151773 7.009392 34 H 7.025611 6.429315 8.245543 7.742230 8.564285 35 H 6.188037 4.660926 7.125913 5.841577 6.979956 36 H 7.661235 6.340443 8.715637 7.574499 8.680477 37 H 6.510345 5.573572 7.606842 6.817834 7.743613 38 H 6.875138 5.164588 7.722428 6.240690 7.449124 39 H 8.704196 6.881851 9.575605 7.946619 9.241727 40 H 11.150182 10.190968 12.375728 11.515065 12.545953 41 H 11.133135 9.364075 12.047987 10.426532 11.729437 42 H 9.279975 8.532236 10.409079 9.746129 10.623558 43 H 2.927460 4.311193 4.259347 5.312272 5.292578 44 H 9.751016 8.197507 10.478123 9.043647 10.156589 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324313 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955382 2.501115 4.743216 4.519874 1.775655 37 H 9.049446 2.483798 4.906069 4.855773 1.774296 38 H 8.614368 4.033245 2.566969 3.473979 3.487208 39 H 10.381479 4.310802 4.507703 4.621127 3.491358 40 H 13.895610 4.521078 6.125969 4.662368 6.452098 41 H 12.859541 5.808991 6.569867 6.159167 5.525975 42 H 11.906789 4.727140 3.640896 2.544183 6.712130 43 H 6.626586 5.172263 4.590867 5.263723 5.934397 44 H 11.148242 6.857774 4.779967 5.184239 7.047465 45 H 4.583062 6.842584 5.943769 7.048319 6.647929 46 H 4.597579 5.563233 4.414540 5.917187 3.817524 47 H 2.673750 8.957179 7.721299 9.091374 8.142055 48 H 2.673390 8.041717 6.638605 8.268470 6.066457 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822040 0.000000 39 H 3.134728 4.672884 2.394301 0.000000 40 H 4.960392 6.180211 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731283 2.501032 4.303223 42 H 6.195814 7.016228 4.496619 5.224580 4.234975 43 H 6.849163 5.674814 6.556679 8.261328 9.376362 44 H 7.091789 8.242652 3.647722 4.459281 6.724880 45 H 7.970259 6.712414 7.409659 9.223319 11.207297 46 H 5.513787 4.974150 4.243866 5.854390 9.416670 47 H 9.700541 8.515498 8.757878 10.637967 13.290569 48 H 7.821985 7.237338 6.325785 7.910762 11.840343 41 42 43 44 45 41 H 0.000000 42 H 5.989459 0.000000 43 H 10.433086 7.587725 0.000000 44 H 5.408658 4.166922 9.274828 0.000000 45 H 11.589754 9.338241 2.281049 10.236602 0.000000 46 H 8.334833 7.936972 4.777705 7.401925 4.298911 47 H 13.105123 11.247240 4.716001 11.429496 2.459395 48 H 10.352028 10.137674 6.332127 8.997059 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353589873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811020826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3353. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3018 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3353. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000001743 -0.000001518 2 9 0.000000856 -0.000001225 0.000001039 3 9 -0.000000690 0.000000879 0.000002717 4 8 -0.000000594 0.000000761 0.000000538 5 7 0.000000312 -0.000000547 0.000002368 6 7 0.000000055 -0.000000224 -0.000001455 7 7 -0.000000157 0.000000236 0.000002706 8 7 0.000000268 -0.000000467 0.000004077 9 7 -0.000000882 0.000001220 -0.000003412 10 6 -0.000000014 0.000000014 0.000000621 11 6 0.000000225 -0.000000230 -0.000000569 12 6 0.000000532 -0.000000736 0.000001185 13 6 -0.000000180 0.000000277 0.000001146 14 6 -0.000000368 0.000000556 -0.000001258 15 6 0.000000393 -0.000000623 -0.000001098 16 6 0.000000235 -0.000000375 0.000001384 17 6 -0.000000830 0.000001124 0.000001501 18 6 0.000000588 -0.000000704 -0.000001843 19 6 0.000000072 -0.000000187 0.000001852 20 6 -0.000001021 0.000001333 0.000002044 21 6 0.000000606 -0.000000967 0.000003217 22 6 0.000001125 -0.000001534 -0.000001831 23 6 -0.000000488 0.000000677 0.000002219 24 6 0.000000282 -0.000000261 -0.000002238 25 6 -0.000000231 0.000000193 0.000003747 26 6 0.000000620 -0.000000790 -0.000002834 27 6 -0.000000408 0.000000621 -0.000001906 28 6 0.000000303 -0.000000380 -0.000003079 29 6 -0.000000707 0.000000987 -0.000002279 30 6 -0.000000383 0.000000474 -0.000002813 31 6 -0.000000404 0.000000995 -0.000003269 32 1 0.000000538 -0.000000732 -0.000000585 33 1 0.000000556 -0.000000818 0.000000892 34 1 0.000000947 -0.000001358 0.000001116 35 1 -0.000000744 0.000001070 -0.000001320 36 1 -0.000000583 0.000000849 -0.000000903 37 1 -0.000000225 0.000000360 -0.000002105 38 1 -0.000000610 0.000000818 0.000001315 39 1 -0.000001172 0.000001636 0.000001363 40 1 0.000000468 -0.000000702 0.000002020 41 1 -0.000001477 0.000002014 0.000002311 42 1 0.000001024 -0.000001538 0.000003118 43 1 0.000001570 -0.000002107 -0.000002246 44 1 -0.000000591 0.000000725 0.000004271 45 1 0.000001083 -0.000001441 -0.000003090 46 1 -0.000000657 0.000000944 -0.000001465 47 1 0.000000608 -0.000000729 -0.000003631 48 1 -0.000001139 0.000001659 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000024 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= 5.91D-12 DEPred=-8.38D-12 R=-7.06D-01 Trust test=-7.06D-01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00199 0.00316 0.00376 0.00600 Eigenvalues --- 0.00684 0.01027 0.01233 0.01470 0.01531 Eigenvalues --- 0.01813 0.01891 0.01915 0.02044 0.02061 Eigenvalues --- 0.02122 0.02129 0.02167 0.02168 0.02171 Eigenvalues --- 0.02187 0.02197 0.02203 0.02209 0.02223 Eigenvalues --- 0.02244 0.02255 0.02256 0.02274 0.02430 Eigenvalues --- 0.02480 0.02511 0.02743 0.03527 0.04069 Eigenvalues --- 0.04952 0.05164 0.05382 0.05620 0.05660 Eigenvalues --- 0.05683 0.05899 0.06566 0.06707 0.06869 Eigenvalues --- 0.07882 0.08526 0.08586 0.09168 0.12888 Eigenvalues --- 0.14576 0.15372 0.15694 0.15950 0.15990 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16014 Eigenvalues --- 0.16058 0.16114 0.16226 0.16354 0.17218 Eigenvalues --- 0.17650 0.19579 0.20390 0.21991 0.22195 Eigenvalues --- 0.22618 0.22767 0.23184 0.23917 0.24127 Eigenvalues --- 0.24396 0.24682 0.24924 0.25002 0.25035 Eigenvalues --- 0.25312 0.25640 0.25864 0.26520 0.27743 Eigenvalues --- 0.27808 0.28886 0.30514 0.32143 0.32342 Eigenvalues --- 0.33047 0.33723 0.34227 0.34457 0.34463 Eigenvalues --- 0.34558 0.34660 0.34896 0.35178 0.35345 Eigenvalues --- 0.35355 0.35406 0.35462 0.35516 0.35581 Eigenvalues --- 0.35590 0.35905 0.36016 0.36124 0.36262 Eigenvalues --- 0.37108 0.41010 0.41633 0.42339 0.42646 Eigenvalues --- 0.43185 0.44868 0.45071 0.45574 0.46253 Eigenvalues --- 0.46535 0.46823 0.47246 0.47446 0.47688 Eigenvalues --- 0.49068 0.49355 0.49704 0.50005 0.52078 Eigenvalues --- 0.52906 0.53803 0.55495 0.56336 0.61515 Eigenvalues --- 0.63845 0.67128 1.26090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.25658021D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27186111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 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2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 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-0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.581530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632339 2.627225 2 9 0 -3.562723 -1.019415 1.751017 3 9 0 -6.953495 -0.906477 -1.481419 4 8 0 -0.769916 0.276153 -1.203101 5 7 0 -2.139476 1.986226 0.764337 6 7 0 1.556502 -1.068157 0.257568 7 7 0 -1.855738 2.696826 -0.348910 8 7 0 -3.727054 3.486197 0.631625 9 7 0 8.614142 0.926794 -1.746331 10 6 0 -1.497962 -0.215949 -0.101455 11 6 0 -0.872966 -1.582237 0.305333 12 6 0 -1.382490 0.793798 1.068564 13 6 0 -2.971772 -0.418658 -0.466350 14 6 0 -0.802235 -2.536000 -0.888550 15 6 0 0.489485 -1.405515 0.914397 16 6 0 -3.934364 -0.804125 0.467451 17 6 0 -3.417745 -0.207605 -1.772132 18 6 0 2.656138 -0.963903 1.077846 19 6 0 -5.274462 -0.974736 0.158332 20 6 0 -4.752248 -0.367595 -2.134355 21 6 0 -3.261675 2.458882 1.325469 22 6 0 2.412128 -1.233156 2.402281 23 6 0 -5.660240 -0.748774 -1.156427 24 6 0 3.943317 -0.572074 0.491428 25 6 0 -2.836609 3.584773 -0.383109 26 6 0 5.139773 -0.644733 1.221759 27 6 0 3.983339 -0.109746 -0.833272 28 6 0 6.342751 -0.258775 0.652449 29 6 0 5.180920 0.277371 -1.414457 30 6 0 6.368273 0.205801 -0.671557 31 6 0 7.606051 0.602995 -1.263899 32 1 0 -1.530794 -2.008688 1.069485 33 1 0 -0.332080 1.063940 1.199521 34 1 0 -1.766385 0.383437 2.001138 35 1 0 -0.133946 -2.135032 -1.652023 36 1 0 -1.794036 -2.674787 -1.326885 37 1 0 -0.424271 -3.510955 -0.570046 38 1 0 -0.985782 1.225736 -1.277539 39 1 0 -2.686385 0.084296 -2.517590 40 1 0 -5.988679 -1.270817 0.917924 41 1 0 -5.088622 -0.201805 -3.152068 42 1 0 -3.687879 2.036012 2.224129 43 1 0 3.095442 -1.208772 3.239829 44 1 0 -2.900946 4.328230 -1.165518 45 1 0 5.137318 -1.016690 2.241302 46 1 0 3.057969 -0.056583 -1.396711 47 1 0 7.264301 -0.319323 1.222358 48 1 0 5.204657 0.636773 -2.438286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455020 0.000000 3 F 8.771413 4.686014 0.000000 4 O 4.545404 4.266741 6.301803 0.000000 5 N 4.998330 3.468868 6.048630 2.944632 0.000000 6 N 2.562168 5.332844 8.687362 3.058259 4.821444 7 N 5.869577 4.597166 6.344564 2.787169 1.350844 8 N 7.094647 4.645490 5.845551 4.734477 2.188133 9 N 9.345174 12.817770 15.677449 9.422261 11.093519 10 C 3.815701 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105087 6.373537 2.395747 3.814271 12 C 3.593699 2.916658 6.358415 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952759 4.109458 6.390997 2.829875 4.997077 15 C 1.749151 4.155647 7.834981 2.982934 4.293933 16 C 5.235169 1.353516 3.594958 3.737844 3.331039 17 C 6.233379 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255436 9.944757 4.298640 5.639102 19 C 6.554962 2.338523 2.347892 4.869205 4.354615 20 C 7.394582 4.115331 2.358433 4.140121 4.557352 21 C 5.884143 3.517139 5.730079 4.167353 1.340747 22 C 1.712500 6.014040 10.144197 5.040059 5.810713 23 C 7.506177 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624128 11.079010 5.079910 6.604525 25 C 7.016467 5.126429 6.190829 3.986298 2.087577 26 C 4.702662 8.726623 12.394467 6.453868 7.753622 27 C 4.966884 8.028020 10.984954 4.783213 6.665907 28 C 6.077046 9.995191 13.481953 7.370159 8.775006 29 C 6.285577 9.388993 12.192211 5.954589 7.826592 30 C 6.759460 10.295373 13.392631 7.158299 8.809853 31 C 8.183991 11.681757 14.639201 8.382562 10.049993 32 H 2.797390 2.360484 6.093248 3.311205 4.052524 33 H 3.241205 3.883500 7.410339 2.566106 2.075254 34 H 3.293690 2.292898 6.379513 3.357321 2.058593 35 H 4.400852 4.958004 6.931429 2.533733 5.181285 36 H 4.822378 3.916885 5.456264 3.126050 5.120310 37 H 3.893473 4.630873 7.088347 3.855180 5.911134 38 H 5.144972 4.566561 6.340465 0.976652 2.465484 39 H 6.427111 4.495236 4.501501 2.331853 3.832426 40 H 6.973158 2.577306 2.611602 5.841861 5.044628 41 H 8.347285 5.199720 2.601035 4.762156 5.368721 42 H 5.781114 3.094371 5.749224 4.832962 2.128620 43 H 2.449356 6.825217 11.106877 6.073354 6.613656 44 H 7.958074 6.127106 6.627602 4.578431 3.128764 45 H 4.435178 8.713846 12.651425 6.959222 8.009411 46 H 4.893490 7.393835 10.047831 3.847194 5.988041 47 H 6.780615 10.862507 14.484505 8.413447 9.693109 48 H 7.109494 9.856986 12.293001 6.111568 8.124907 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985558 2.255300 0.000000 9 N 7.603008 10.710004 12.826159 0.000000 10 C 3.191380 2.945080 4.383166 10.308547 0.000000 11 C 2.483722 4.438948 5.825917 10.025457 1.556547 12 C 3.572431 2.419652 3.596792 10.386240 1.549796 13 C 4.631541 3.311430 4.126002 11.733797 1.531782 14 C 3.005293 5.365030 6.865301 10.069503 2.546801 15 C 1.297597 4.891341 6.464364 8.861670 2.529222 16 C 5.501216 4.152565 4.298465 12.859313 2.570148 17 C 5.440897 3.591817 4.417906 12.085274 2.544956 18 C 1.375836 5.982775 7.794077 6.859193 4.382548 19 C 6.832323 5.042355 4.745356 14.146975 3.860725 20 C 6.783244 4.579111 4.853183 13.434522 3.840059 21 C 6.065908 2.199277 1.324150 12.361969 3.507352 22 C 2.314976 6.420941 7.943366 7.767969 4.753126 23 C 7.360893 5.196006 4.986914 14.384489 4.326827 24 C 2.449015 6.709762 8.678929 5.391732 5.485057 25 C 6.431146 1.323528 1.353623 11.833973 4.039404 26 C 3.734807 7.910132 9.799666 4.832235 6.781908 27 C 2.828078 6.496635 8.632896 4.832435 5.530958 28 C 4.870237 8.772315 10.743659 3.509834 7.876991 29 C 4.212188 7.516895 9.686848 3.509830 6.824574 30 C 5.063535 8.599051 10.694621 2.592084 7.898136 31 C 6.457914 9.733796 11.846735 1.163544 9.214390 32 H 3.327943 4.925373 5.933721 10.930032 2.141516 33 H 2.999976 2.717626 4.209000 9.419752 2.165626 34 H 4.023523 3.298860 3.917513 11.049621 2.202773 35 H 2.764484 5.292402 7.051503 9.268911 2.819163 36 H 4.039537 5.460263 6.747595 11.021683 2.763191 37 H 3.252025 6.374523 7.830231 10.137563 3.497063 38 H 3.752560 1.945066 4.033505 9.616011 1.929756 39 H 5.199206 3.495491 4.751155 11.358105 2.709281 40 H 7.576733 5.867560 5.275045 15.005670 4.724237 41 H 7.518899 5.168297 5.456332 13.820838 4.711611 42 H 6.403652 3.227065 2.154215 12.974384 3.908376 43 H 3.358867 7.255820 8.682852 7.738119 5.766215 44 H 7.142480 2.102567 2.149697 12.020997 4.873414 45 H 4.093909 8.330800 10.071948 5.636192 7.082135 46 H 2.452412 5.729194 7.918458 5.653347 4.739155 47 H 5.836998 9.733506 11.646494 3.491131 8.862303 48 H 4.845973 7.645815 9.865041 3.491060 7.149337 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060765 0.000000 15 C 1.502818 2.892237 3.854951 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827318 4.486855 17 C 3.561092 3.635193 1.395888 3.611514 4.890692 18 C 3.665200 4.404556 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851219 5.829261 20 C 4.740913 4.791950 2.440275 4.675106 6.152066 21 C 4.803879 2.523855 3.402190 5.991626 5.401272 22 C 3.912913 4.504050 6.154578 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183257 6.522173 24 C 4.924596 5.528374 6.982788 5.318045 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154006 6.680775 8.288425 6.583141 4.722122 27 C 5.200803 5.764156 6.971630 5.365770 4.115869 28 C 7.344291 7.807715 9.382836 7.655799 5.970289 29 C 6.562421 7.036366 8.237096 6.632479 5.501384 30 C 7.522429 7.965432 9.363146 7.679892 6.298551 31 C 8.895586 9.288200 10.656931 8.982953 7.708735 32 H 1.094772 2.806407 2.638826 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188157 2.618105 34 H 2.745510 1.088790 2.860911 4.219360 3.077386 35 H 2.164019 4.187900 3.522076 1.090998 2.739958 36 H 2.169371 4.235402 2.686577 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733386 38 H 3.225357 2.418295 2.703001 3.786247 3.728871 39 H 3.746294 3.881241 2.131195 3.615210 4.907567 40 H 5.161663 5.049980 3.426969 5.635888 6.479565 41 H 5.624141 5.704417 3.426537 5.380064 7.007162 42 H 4.969632 2.862384 3.711724 6.238510 5.568651 43 H 4.949647 5.364378 7.153400 5.830689 3.498193 44 H 6.419481 4.448488 4.798625 7.183242 6.978316 45 H 6.339664 6.867392 8.570085 6.883499 4.849146 46 H 4.547177 5.149603 6.111828 4.615940 3.709170 47 H 8.285590 8.719500 10.374911 8.627780 6.868245 48 H 7.027728 7.464125 8.476819 6.967849 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440338 4.090189 6.840854 4.147681 4.709688 22 C 6.648729 7.243265 1.373378 8.011601 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709849 1.467735 9.232581 9.085669 25 C 4.603362 4.080347 7.279774 5.198597 4.728398 26 C 9.106830 9.076650 2.508191 10.473589 10.449516 27 C 8.053823 7.461037 2.478592 9.350849 8.835710 28 C 10.293237 10.057260 3.777471 11.649738 11.440153 29 C 9.370146 8.619755 3.758572 10.646899 9.980083 30 C 10.414492 9.856385 4.267150 11.731823 11.230964 31 C 11.754095 11.065236 5.695663 13.054485 12.426877 32 H 2.755098 3.857366 4.315327 3.989274 4.830687 33 H 4.123354 4.468655 3.613364 5.446781 5.718558 34 H 2.909060 4.160996 4.714500 4.188934 5.155746 35 H 4.550458 3.809559 4.075327 5.572126 4.968419 36 H 3.361551 2.986915 5.339841 4.148422 3.837467 37 H 4.552371 4.617144 4.323418 5.521530 5.573074 38 H 3.982395 2.865926 4.858594 5.029571 4.178409 39 H 3.355178 1.084343 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651741 1.083858 3.414817 41 H 3.846560 2.167045 8.857441 3.404513 1.084608 42 H 3.348589 4.590958 7.110556 3.981126 5.089851 43 H 7.567562 8.279112 2.219712 8.922202 9.548595 44 H 5.484124 4.605308 7.995033 5.958826 5.139721 45 H 9.245926 9.484270 2.740925 10.618177 10.833799 46 H 7.275070 6.488345 2.666107 8.525876 7.851135 47 H 11.234546 11.094393 4.655269 12.600885 12.476670 48 H 9.697485 8.689221 4.628207 10.915646 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854393 0.000000 23 C 4.711897 8.835279 0.000000 24 C 7.860931 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229774 8.000724 0.000000 26 C 8.956981 3.029839 11.059244 1.403628 9.169895 27 C 7.984249 3.768230 9.670130 1.403630 7.769414 28 C 10.004180 4.411477 12.148412 2.425153 10.005292 29 C 9.140219 4.951302 10.892673 2.426029 8.734034 30 C 10.089618 5.212501 12.076069 2.799649 9.809715 31 C 11.325043 6.617338 13.335415 4.228188 10.895684 32 H 4.797985 4.233725 4.857406 5.688928 5.924693 33 H 3.247192 3.775441 6.101288 4.632165 3.889984 34 H 2.645731 4.498251 5.139476 5.982719 4.132621 35 H 6.304934 4.871678 5.719026 4.864287 6.452185 36 H 5.961837 5.803171 4.322744 6.375334 6.415587 37 H 6.876248 4.697686 5.948853 5.370249 7.496910 38 H 3.670966 5.579697 5.075817 5.536911 3.128996 39 H 4.553978 7.206639 3.374994 7.310127 4.102671 40 H 4.638243 8.531019 2.164101 9.965675 5.933379 41 H 5.519540 9.390192 2.146743 9.746183 5.203544 42 H 1.080768 6.923098 4.803477 8.248607 3.149764 43 H 7.584814 1.081203 9.808192 2.945842 8.443517 44 H 3.135220 8.478618 5.778387 8.579184 1.081218 45 H 9.135723 2.738509 11.322703 2.164575 9.573113 46 H 7.326372 4.029116 8.748944 2.148171 7.002350 47 H 10.886929 5.076504 13.148643 3.409850 10.947505 48 H 9.442707 5.892872 11.027643 3.411086 8.807747 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810288 6.134503 8.076437 7.512865 8.386325 33 H 5.732472 4.912497 6.826582 6.151808 7.009427 34 H 7.025638 6.429342 8.245574 7.742260 8.564317 35 H 6.188031 4.660920 7.125906 5.841569 6.979947 36 H 7.661228 6.340438 8.715629 7.574492 8.680469 37 H 6.510329 5.573557 7.606823 6.817816 7.743593 38 H 6.875141 5.164596 7.722436 6.240702 7.449135 39 H 8.704192 6.881845 9.575601 7.946614 9.241723 40 H 11.150190 10.190972 12.375737 11.515070 12.545960 41 H 11.133131 9.364068 12.047982 10.426524 11.729430 42 H 9.280010 8.532266 10.409119 9.746165 10.623600 43 H 2.927462 4.311191 4.259348 5.312271 5.292578 44 H 9.751032 8.197524 10.478147 9.043672 10.156617 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324351 3.300738 0.000000 34 H 9.927297 2.577934 1.778457 0.000000 35 H 8.219183 3.061659 4.289987 4.727910 0.000000 36 H 9.955373 2.501114 4.743219 4.519871 1.775655 37 H 9.049424 2.483799 4.906071 4.855774 1.774296 38 H 8.614382 4.033245 2.566969 3.473979 3.487209 39 H 10.381475 4.310809 4.507701 4.621123 3.491356 40 H 13.895618 4.521080 6.125970 4.662367 6.452085 41 H 12.859533 5.808999 6.569865 6.159163 5.525967 42 H 11.906835 4.727136 3.640898 2.544183 6.712124 43 H 6.626587 5.172265 4.590859 5.263730 5.934402 44 H 11.148275 6.857776 4.779966 5.184239 7.047463 45 H 4.583062 6.842582 5.943790 7.048344 6.647924 46 H 4.597579 5.563234 4.414569 5.917211 3.817519 47 H 2.673750 8.957177 7.721330 9.091406 8.142046 48 H 2.673390 8.041718 6.638642 8.268500 6.066448 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822041 0.000000 39 H 3.134742 4.672891 2.394298 0.000000 40 H 4.960375 6.180203 6.006814 4.954214 0.000000 41 H 4.505688 6.274828 4.731282 2.501031 4.303223 42 H 6.195802 7.016223 4.496616 5.224565 4.234970 43 H 6.849166 5.674820 6.556663 8.261321 9.376371 44 H 7.091794 8.242653 3.647722 4.459272 6.724891 45 H 7.970252 6.712400 7.409661 9.223316 11.207306 46 H 5.513784 4.974138 4.243874 5.854384 9.416673 47 H 9.700532 8.515478 8.757885 10.637963 13.290579 48 H 7.821979 7.237320 6.325800 7.910756 11.840347 41 42 43 44 45 41 H 0.000000 42 H 5.989441 0.000000 43 H 10.433083 7.587734 0.000000 44 H 5.408652 4.166922 9.274813 0.000000 45 H 11.589750 9.338275 2.281054 10.236616 0.000000 46 H 8.334824 7.936996 4.777703 7.401940 4.298911 47 H 13.105118 11.247284 4.716004 11.429521 2.459395 48 H 10.352019 10.137711 6.332126 8.997089 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349750180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0807180961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2394 720. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001217 -0.000001763 -0.000001433 2 9 0.000000836 -0.000001211 0.000001021 3 9 -0.000000659 0.000000877 0.000002742 4 8 -0.000000577 0.000000768 0.000000503 5 7 0.000000384 -0.000000554 0.000002381 6 7 0.000000314 -0.000000123 -0.000001425 7 7 -0.000000112 0.000000158 0.000002583 8 7 0.000000312 -0.000000473 0.000004067 9 7 -0.000000765 0.000001286 -0.000003471 10 6 0.000000051 -0.000000037 0.000000620 11 6 0.000000102 -0.000000135 -0.000000620 12 6 0.000000467 -0.000000688 0.000001226 13 6 -0.000000209 0.000000270 0.000001099 14 6 -0.000000367 0.000000516 -0.000001323 15 6 0.000000514 -0.000000640 -0.000000992 16 6 0.000000158 -0.000000425 0.000001458 17 6 -0.000000884 0.000001107 0.000001455 18 6 0.000000360 -0.000000713 -0.000001970 19 6 0.000000157 -0.000000172 0.000001924 20 6 -0.000001021 0.000001327 0.000002076 21 6 0.000000580 -0.000000937 0.000003234 22 6 0.000001228 -0.000001580 -0.000001920 23 6 -0.000000537 0.000000717 0.000002108 24 6 0.000000282 -0.000000287 -0.000002196 25 6 -0.000000322 0.000000203 0.000003862 26 6 0.000000609 -0.000000767 -0.000002827 27 6 -0.000000403 0.000000602 -0.000001994 28 6 0.000000331 -0.000000368 -0.000003137 29 6 -0.000000604 0.000000984 -0.000002193 30 6 -0.000000247 0.000000554 -0.000002930 31 6 -0.000000814 0.000000834 -0.000003063 32 1 0.000000538 -0.000000758 -0.000000583 33 1 0.000000551 -0.000000780 0.000000884 34 1 0.000000960 -0.000001395 0.000001118 35 1 -0.000000730 0.000001087 -0.000001314 36 1 -0.000000584 0.000000860 -0.000000886 37 1 -0.000000233 0.000000373 -0.000002077 38 1 -0.000000573 0.000000843 0.000001325 39 1 -0.000001162 0.000001595 0.000001375 40 1 0.000000449 -0.000000696 0.000002023 41 1 -0.000001484 0.000002005 0.000002300 42 1 0.000001032 -0.000001501 0.000003128 43 1 0.000001570 -0.000002120 -0.000002243 44 1 -0.000000574 0.000000700 0.000004249 45 1 0.000001072 -0.000001433 -0.000003084 46 1 -0.000000633 0.000000946 -0.000001439 47 1 0.000000589 -0.000000727 -0.000003623 48 1 -0.000001165 0.000001669 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000031 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= 3.59D-11 DEPred=-3.58D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00231 0.00303 0.00352 0.00614 Eigenvalues --- 0.00678 0.01027 0.01279 0.01467 0.01531 Eigenvalues --- 0.01816 0.01890 0.01923 0.02047 0.02061 Eigenvalues --- 0.02122 0.02129 0.02166 0.02171 0.02171 Eigenvalues --- 0.02189 0.02197 0.02204 0.02210 0.02223 Eigenvalues --- 0.02244 0.02255 0.02257 0.02277 0.02426 Eigenvalues --- 0.02479 0.02511 0.02740 0.03516 0.04065 Eigenvalues --- 0.04951 0.05109 0.05383 0.05618 0.05659 Eigenvalues --- 0.05682 0.05900 0.06568 0.06705 0.06892 Eigenvalues --- 0.07854 0.08534 0.08601 0.09162 0.12876 Eigenvalues --- 0.14418 0.15334 0.15536 0.15951 0.15990 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16013 Eigenvalues --- 0.16059 0.16113 0.16216 0.16360 0.17197 Eigenvalues --- 0.17631 0.19397 0.20448 0.21913 0.22145 Eigenvalues --- 0.22568 0.22763 0.23104 0.23884 0.24127 Eigenvalues --- 0.24382 0.24692 0.24911 0.25011 0.25030 Eigenvalues --- 0.25298 0.25621 0.25865 0.26516 0.27672 Eigenvalues --- 0.27794 0.28870 0.30525 0.32159 0.32349 Eigenvalues --- 0.33047 0.33740 0.34229 0.34457 0.34465 Eigenvalues --- 0.34552 0.34677 0.34904 0.35141 0.35343 Eigenvalues --- 0.35357 0.35401 0.35462 0.35522 0.35584 Eigenvalues --- 0.35599 0.35905 0.36004 0.36121 0.36242 Eigenvalues --- 0.37138 0.40924 0.41613 0.42325 0.42581 Eigenvalues --- 0.43186 0.44855 0.45204 0.45611 0.46231 Eigenvalues --- 0.46534 0.46792 0.47278 0.47448 0.47686 Eigenvalues --- 0.49043 0.49298 0.49698 0.50050 0.52081 Eigenvalues --- 0.52808 0.53794 0.55297 0.56337 0.61505 Eigenvalues --- 0.63801 0.67040 1.26041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.51339542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36243582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 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0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.658627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632383 2.627215 2 9 0 -3.562714 -1.019386 1.751030 3 9 0 -6.953510 -0.906457 -1.481380 4 8 0 -0.769920 0.276124 -1.203126 5 7 0 -2.139448 1.986225 0.764313 6 7 0 1.556495 -1.068167 0.257565 7 7 0 -1.855717 2.696811 -0.348945 8 7 0 -3.727011 3.486212 0.631609 9 7 0 8.614124 0.926865 -1.746297 10 6 0 -1.497959 -0.215962 -0.101468 11 6 0 -0.872972 -1.582252 0.305326 12 6 0 -1.382468 0.793793 1.068542 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802245 -2.536021 -0.888553 15 6 0 0.489480 -1.405536 0.914390 16 6 0 -3.934363 -0.804110 0.467465 17 6 0 -3.417756 -0.207623 -1.772131 18 6 0 2.656131 -0.963921 1.077844 19 6 0 -5.274465 -0.974711 0.158359 20 6 0 -4.752263 -0.367605 -2.134340 21 6 0 -3.261633 2.458898 1.325456 22 6 0 2.412123 -1.233193 2.402275 23 6 0 -5.660251 -0.748762 -1.156400 24 6 0 3.943308 -0.572076 0.491432 25 6 0 -2.836579 3.584768 -0.383138 26 6 0 5.139766 -0.644753 1.221758 27 6 0 3.983326 -0.109713 -0.833256 28 6 0 6.342742 -0.258776 0.652455 29 6 0 5.180905 0.277422 -1.414433 30 6 0 6.368260 0.205835 -0.671538 31 6 0 7.606034 0.603049 -1.263872 32 1 0 -1.530803 -2.008696 1.069478 33 1 0 -0.332054 1.063928 1.199485 34 1 0 -1.766356 0.383442 2.001122 35 1 0 -0.133947 -2.135064 -1.652024 36 1 0 -1.794046 -2.674797 -1.326893 37 1 0 -0.424295 -3.510979 -0.570043 38 1 0 -0.985778 1.225710 -1.277569 39 1 0 -2.686399 0.084262 -2.517598 40 1 0 -5.988678 -1.270776 0.917960 41 1 0 -5.088644 -0.201826 -3.152053 42 1 0 -3.687829 2.036041 2.224127 43 1 0 3.095438 -1.208817 3.239823 44 1 0 -2.900920 4.328218 -1.165555 45 1 0 5.137314 -1.016738 2.241291 46 1 0 3.057954 -0.056538 -1.396691 47 1 0 7.264293 -0.319337 1.222361 48 1 0 5.204639 0.636852 -2.438252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455012 0.000000 3 F 8.771405 4.686014 0.000000 4 O 4.545423 4.266741 6.301802 0.000000 5 N 4.998347 3.468861 6.048632 2.944633 0.000000 6 N 2.562168 5.332834 8.687363 3.058259 4.821420 7 N 5.869600 4.597158 6.344561 2.787168 1.350844 8 N 7.094661 4.645483 5.845559 4.734480 2.188133 9 N 9.345173 12.817744 15.677451 9.422249 11.093453 10 C 3.815711 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593716 2.916656 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952751 4.109473 6.391008 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235164 1.353516 3.594958 3.737844 3.331037 17 C 6.233382 3.618374 3.615863 2.751148 3.588953 18 C 2.536710 6.255421 9.944754 4.298647 5.639081 19 C 6.554953 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557358 21 C 5.884154 3.517134 5.730088 4.167357 1.340747 22 C 1.712500 6.014026 10.144192 5.040075 5.810711 23 C 7.506172 3.595282 1.342758 4.996791 4.854416 24 C 3.975696 7.624109 11.079010 5.079911 6.604490 25 C 7.016487 5.126420 6.190829 3.986299 2.087577 26 C 4.702662 8.726605 12.394466 6.453872 7.753596 27 C 4.966884 8.027998 10.984956 4.783202 6.665849 28 C 6.077045 9.995171 13.481953 7.370160 8.774969 29 C 6.285576 9.388969 12.192214 5.954576 7.826526 30 C 6.759459 10.295350 13.392632 7.158292 8.809798 31 C 8.183990 11.681732 14.639203 8.382552 10.049932 32 H 2.797388 2.360488 6.093239 3.311205 4.052526 33 H 3.241233 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292896 6.379516 3.357321 2.058593 35 H 4.400841 4.958019 6.931453 2.533732 5.181287 36 H 4.822373 3.916910 5.456278 3.126034 5.120310 37 H 3.893458 4.630883 7.088351 3.855178 5.911133 38 H 5.144994 4.566559 6.340465 0.976652 2.465485 39 H 6.427117 4.495236 4.501501 2.331853 3.832435 40 H 6.973147 2.577306 2.611601 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368729 42 H 5.781118 3.094368 5.749240 4.832966 2.128620 43 H 2.449357 6.825201 11.106869 6.073371 6.613658 44 H 7.958096 6.127096 6.627598 4.578432 3.128764 45 H 4.435177 8.713830 12.651422 6.959232 8.009401 46 H 4.893489 7.393813 10.047833 3.847174 5.987971 47 H 6.780615 10.862488 14.484504 8.413450 9.693078 48 H 7.109493 9.856961 12.293006 6.111548 8.124828 6 7 8 9 10 6 N 0.000000 7 N 5.117236 0.000000 8 N 6.985536 2.255300 0.000000 9 N 7.603008 10.709942 12.826079 0.000000 10 C 3.191371 2.945078 4.383168 10.308527 0.000000 11 C 2.483722 4.438946 5.825918 10.025458 1.556547 12 C 3.572406 2.419651 3.596792 10.386186 1.549796 13 C 4.631537 3.311427 4.126008 11.733786 1.531782 14 C 3.005302 5.365027 6.865307 10.069524 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529223 16 C 5.501209 4.152558 4.298464 12.859297 2.570149 17 C 5.440899 3.591819 4.417920 12.085274 2.544956 18 C 1.375835 5.982764 7.794056 6.859192 4.382543 19 C 6.832319 5.042348 4.745357 14.146964 3.860726 20 C 6.783246 4.579112 4.853197 13.434527 3.840060 21 C 6.065883 2.199278 1.324150 12.361893 3.507355 22 C 2.314976 6.420951 7.943362 7.767967 4.753129 23 C 7.360893 5.196003 4.986923 14.384488 4.326827 24 C 2.449016 6.709736 8.678891 5.391732 5.485047 25 C 6.431128 1.323528 1.353623 11.833902 4.039405 26 C 3.734806 7.910117 9.799637 4.832235 6.781902 27 C 2.828079 6.496581 8.632833 4.832435 5.530939 28 C 4.870237 8.772287 10.743616 3.509834 7.876981 29 C 4.212189 7.516832 9.686774 3.509829 6.824554 30 C 5.063536 8.599002 10.694557 2.592083 7.898120 31 C 6.457914 9.733739 11.846661 1.163544 9.214372 32 H 3.327944 4.925372 5.933722 10.930034 2.141516 33 H 2.999943 2.717626 4.208999 9.419687 2.165626 34 H 4.023494 3.298860 3.917513 11.049562 2.202773 35 H 2.764488 5.292402 7.051512 9.268928 2.819167 36 H 4.039541 5.460253 6.747601 11.021700 2.763187 37 H 3.252045 6.374520 7.830234 10.137606 3.497063 38 H 3.752554 1.945065 4.033508 9.615983 1.929756 39 H 5.199209 3.495497 4.751172 11.358111 2.709281 40 H 7.576728 5.867552 5.275042 15.005656 4.724238 41 H 7.518904 5.168300 5.456351 13.820851 4.711611 42 H 6.403625 3.227065 2.154215 12.974304 3.908381 43 H 3.358867 7.255834 8.682850 7.738115 5.766220 44 H 7.142464 2.102567 2.149697 12.020928 4.873413 45 H 4.093907 8.330801 10.071935 5.636192 7.082133 46 H 2.452415 5.729124 7.918385 5.653347 4.739131 47 H 5.836997 9.733486 11.646457 3.491131 8.862295 48 H 4.845975 7.645735 9.864951 3.491060 7.149312 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561089 3.635196 1.395888 3.611516 4.890693 18 C 3.665199 4.404535 5.861327 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851233 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402197 5.991631 5.401266 22 C 3.912913 4.504047 6.154577 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528340 6.982782 5.318056 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680750 8.288420 6.583146 4.722122 27 C 5.200805 5.764105 6.971620 5.365791 4.115870 28 C 7.344291 7.807682 9.382830 7.655807 5.970289 29 C 6.562422 7.036311 8.237085 6.632503 5.501385 30 C 7.522430 7.965385 9.363137 7.679909 6.298551 31 C 8.895587 9.288149 10.656921 8.982972 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745508 1.088790 2.860912 4.219360 3.077373 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746289 3.881245 2.131195 3.615204 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624138 5.704421 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711734 6.238520 5.568642 43 H 4.949647 5.364378 7.153399 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339661 6.867381 8.570083 6.883495 4.849143 46 H 4.547180 5.149542 6.111816 4.615970 3.709172 47 H 8.285590 8.719472 10.374907 8.627786 6.868244 48 H 7.027730 7.464061 8.476806 6.967879 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440339 4.090202 6.840829 4.147684 4.709702 22 C 6.648721 7.243269 1.373378 8.011592 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709851 1.467735 9.232572 9.085673 25 C 4.603357 4.080354 7.279760 5.198592 4.728404 26 C 9.106820 9.076654 2.508191 10.473581 10.449519 27 C 8.053810 7.461038 2.478592 9.350840 8.835714 28 C 10.293225 10.057264 3.777470 11.649729 11.440158 29 C 9.370131 8.619756 3.758572 10.646890 9.980088 30 C 10.414478 9.856387 4.267149 11.731814 11.230969 31 C 11.754080 11.065237 5.695662 13.054475 12.426882 32 H 2.755095 3.857356 4.315327 3.989268 4.830676 33 H 4.123354 4.468657 3.613339 5.446781 5.718560 34 H 2.909061 4.160999 4.714470 4.188935 5.155750 35 H 4.550476 3.809574 4.075327 5.572147 4.968439 36 H 3.361570 2.986908 5.339844 4.148443 3.837467 37 H 4.552377 4.617140 4.323432 5.521536 5.573072 38 H 3.982394 2.865929 4.858596 5.029570 4.178411 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348596 4.590974 7.110525 3.981136 5.089870 43 H 7.567553 8.279116 2.219712 8.922191 9.548596 44 H 5.484117 4.605313 7.995023 5.958819 5.139725 45 H 9.245917 9.484273 2.740924 10.618169 10.833801 46 H 7.275056 6.488343 2.666108 8.525868 7.851139 47 H 11.234535 11.094397 4.655269 12.600876 12.476674 48 H 9.697469 8.689220 4.628207 10.915637 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711907 8.835274 0.000000 24 C 7.860889 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229774 8.000694 0.000000 26 C 8.956948 3.029838 11.059242 1.403627 9.169876 27 C 7.984186 3.768229 9.670129 1.403630 7.769356 28 C 10.004134 4.411476 12.148411 2.425153 10.005260 29 C 9.140147 4.951301 10.892672 2.426028 8.733966 30 C 10.089555 5.212499 12.076068 2.799649 9.809660 31 C 11.324972 6.617336 13.335414 4.228188 10.895619 32 H 4.797988 4.233724 4.857397 5.688929 5.924692 33 H 3.247190 3.775444 6.101289 4.632124 3.889984 34 H 2.645731 4.498236 5.139479 5.982679 4.132621 35 H 6.304942 4.871671 5.719049 4.864292 6.452191 36 H 5.961846 5.803169 4.322757 6.375341 6.415583 37 H 6.876251 4.697686 5.948856 5.370274 7.496910 38 H 3.670969 5.579712 5.075817 5.536903 3.128998 39 H 4.553993 7.206647 3.374994 7.310134 4.102683 40 H 4.638243 8.531006 2.164101 9.965664 5.933371 41 H 5.519557 9.390196 2.146743 9.746190 5.203554 42 H 1.080768 6.923081 4.803493 8.248562 3.149764 43 H 7.584806 1.081203 9.808187 2.945841 8.443526 44 H 3.135220 8.478628 5.778384 8.579158 1.081219 45 H 9.135705 2.738509 11.322700 2.164574 9.573111 46 H 7.326301 4.029114 8.748944 2.148171 7.002279 47 H 10.886889 5.076503 13.148641 3.409850 10.947479 48 H 9.442622 5.892870 11.027643 3.411086 8.807661 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732443 4.912430 6.826543 6.151738 7.009369 34 H 7.025605 6.429288 8.245533 7.742203 8.564265 35 H 6.188029 4.660940 7.125908 5.841591 6.979960 36 H 7.661231 6.340454 8.715635 7.574510 8.680482 37 H 6.510344 5.573600 7.606846 6.817862 7.743630 38 H 6.875141 5.164568 7.722428 6.240670 7.449114 39 H 8.704200 6.881850 9.575609 7.946619 9.241729 40 H 11.150178 10.190961 12.375724 11.515058 12.545948 41 H 11.133139 9.364077 12.047992 10.426535 11.729441 42 H 9.279970 8.532202 10.409068 9.746092 10.623533 43 H 2.927462 4.311189 4.259347 5.312267 5.292575 44 H 9.751017 8.197469 10.478118 9.043605 10.156564 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324288 3.300745 0.000000 34 H 9.927241 2.577939 1.778457 0.000000 35 H 8.219199 3.061658 4.289976 4.727907 0.000000 36 H 9.955388 2.501117 4.743214 4.519876 1.775655 37 H 9.049465 2.483796 4.906068 4.855773 1.774296 38 H 8.614356 4.033245 2.566968 3.473979 3.487209 39 H 10.381481 4.310799 4.507703 4.621127 3.491366 40 H 13.895604 4.521076 6.125969 4.662368 6.452107 41 H 12.859545 5.808988 6.569868 6.159168 5.525986 42 H 11.906761 4.727142 3.640896 2.544184 6.712134 43 H 6.626583 5.172264 4.590866 5.263717 5.934394 44 H 11.148213 6.857774 4.779966 5.184239 7.047468 45 H 4.583062 6.842581 5.943779 7.048322 6.647913 46 H 4.597579 5.563237 4.414491 5.917152 3.817551 47 H 2.673750 8.957178 7.721298 9.091370 8.142046 48 H 2.673390 8.041721 6.638561 8.268436 6.066479 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822040 0.000000 39 H 3.134722 4.672883 2.394302 0.000000 40 H 4.960401 6.180212 6.006812 4.954214 0.000000 41 H 4.505682 6.274824 4.731284 2.501032 4.303222 42 H 6.195818 7.016229 4.496620 5.224582 4.234976 43 H 6.849164 5.674817 6.556682 8.261331 9.376356 44 H 7.091786 8.242652 3.647722 4.459283 6.724880 45 H 7.970248 6.712401 7.409670 9.223324 11.207294 46 H 5.513806 4.974190 4.243833 5.854387 9.416663 47 H 9.700536 8.515497 8.757882 10.637972 13.290566 48 H 7.822003 7.237375 6.325757 7.910760 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989461 0.000000 43 H 10.433087 7.587717 0.000000 44 H 5.408660 4.166922 9.274827 0.000000 45 H 11.589756 9.338249 2.281056 10.236619 0.000000 46 H 8.334834 7.936926 4.777700 7.401871 4.298911 47 H 13.105127 11.247236 4.716003 11.429500 2.459396 48 H 10.352031 10.137628 6.332122 8.997001 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357738475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815169335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1458 419. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 761. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001386 -0.000001671 -0.000001514 2 9 0.000000858 -0.000001226 0.000001054 3 9 -0.000000759 0.000000871 0.000002682 4 8 -0.000000583 0.000000774 0.000000634 5 7 0.000000194 -0.000000523 0.000002458 6 7 -0.000000109 -0.000000188 -0.000001545 7 7 -0.000000245 0.000000098 0.000002887 8 7 0.000000140 -0.000000518 0.000004149 9 7 -0.000000876 0.000001212 -0.000003413 10 6 -0.000000189 0.000000055 0.000000627 11 6 0.000000260 -0.000000297 -0.000000592 12 6 0.000000523 -0.000000729 0.000001183 13 6 -0.000000292 0.000000225 0.000001162 14 6 -0.000000394 0.000000613 -0.000001237 15 6 0.000000309 -0.000000641 -0.000001127 16 6 0.000000376 -0.000000274 0.000001104 17 6 -0.000000653 0.000001117 0.000001749 18 6 0.000000753 -0.000000696 -0.000001656 19 6 0.000000107 -0.000000208 0.000001909 20 6 -0.000000959 0.000001366 0.000001950 21 6 0.000000847 -0.000001047 0.000003094 22 6 0.000001043 -0.000001611 -0.000001834 23 6 -0.000000529 0.000000638 0.000002355 24 6 0.000000255 -0.000000273 -0.000002275 25 6 -0.000000145 0.000000358 0.000003592 26 6 0.000000686 -0.000000734 -0.000002801 27 6 -0.000000348 0.000000598 -0.000001965 28 6 0.000000320 -0.000000325 -0.000003255 29 6 -0.000000589 0.000000983 -0.000002235 30 6 -0.000000336 0.000000480 -0.000002801 31 6 -0.000000555 0.000000950 -0.000003200 32 1 0.000000594 -0.000000728 -0.000000597 33 1 0.000000558 -0.000000842 0.000000902 34 1 0.000000970 -0.000001316 0.000001074 35 1 -0.000000766 0.000001056 -0.000001327 36 1 -0.000000565 0.000000829 -0.000000901 37 1 -0.000000205 0.000000338 -0.000002116 38 1 -0.000000607 0.000000805 0.000001274 39 1 -0.000001222 0.000001637 0.000001334 40 1 0.000000461 -0.000000704 0.000002010 41 1 -0.000001495 0.000002018 0.000002279 42 1 0.000001053 -0.000001521 0.000003068 43 1 0.000001557 -0.000002124 -0.000002249 44 1 -0.000000619 0.000000761 0.000004265 45 1 0.000001077 -0.000001433 -0.000003057 46 1 -0.000000696 0.000000940 -0.000001478 47 1 0.000000564 -0.000000730 -0.000003623 48 1 -0.000001156 0.000001638 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000052 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= -4.41D-11 DEPred=-6.66D-12 R= 6.62D+00 Trust test= 6.62D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00106 0.00190 0.00318 0.00379 0.00590 Eigenvalues --- 0.00680 0.01033 0.01244 0.01476 0.01531 Eigenvalues --- 0.01818 0.01891 0.01920 0.02044 0.02061 Eigenvalues --- 0.02122 0.02129 0.02165 0.02169 0.02171 Eigenvalues --- 0.02188 0.02197 0.02203 0.02210 0.02223 Eigenvalues --- 0.02244 0.02256 0.02257 0.02277 0.02442 Eigenvalues --- 0.02486 0.02511 0.02745 0.03540 0.04077 Eigenvalues --- 0.04953 0.05207 0.05375 0.05621 0.05660 Eigenvalues --- 0.05684 0.05909 0.06591 0.06709 0.06917 Eigenvalues --- 0.07873 0.08543 0.08619 0.09167 0.12917 Eigenvalues --- 0.14458 0.15314 0.15736 0.15952 0.15992 Eigenvalues --- 0.16000 0.16001 0.16007 0.16009 0.16024 Eigenvalues --- 0.16063 0.16116 0.16235 0.16365 0.17275 Eigenvalues --- 0.17680 0.19559 0.20425 0.22024 0.22193 Eigenvalues --- 0.22639 0.22760 0.23169 0.23913 0.24114 Eigenvalues --- 0.24419 0.24754 0.24941 0.25006 0.25048 Eigenvalues --- 0.25357 0.25693 0.25864 0.26520 0.27803 Eigenvalues --- 0.27927 0.28930 0.30570 0.32087 0.32256 Eigenvalues --- 0.33070 0.33725 0.34216 0.34454 0.34466 Eigenvalues --- 0.34589 0.34651 0.34901 0.35202 0.35344 Eigenvalues --- 0.35357 0.35402 0.35477 0.35522 0.35573 Eigenvalues --- 0.35629 0.35908 0.36014 0.36172 0.36241 Eigenvalues --- 0.37261 0.40981 0.41654 0.42343 0.42822 Eigenvalues --- 0.43266 0.44665 0.44976 0.45566 0.46280 Eigenvalues --- 0.46538 0.46746 0.47113 0.47447 0.47754 Eigenvalues --- 0.49112 0.49300 0.49742 0.50053 0.52089 Eigenvalues --- 0.53026 0.53844 0.55705 0.56435 0.61658 Eigenvalues --- 0.63756 0.67374 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.03489373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32845 0.67155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 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D96 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 0.00000 -0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.248667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632364 2.627218 2 9 0 -3.562718 -1.019401 1.751022 3 9 0 -6.953503 -0.906464 -1.481399 4 8 0 -0.769918 0.276140 -1.203114 5 7 0 -2.139461 1.986225 0.764327 6 7 0 1.556498 -1.068163 0.257566 7 7 0 -1.855728 2.696819 -0.348925 8 7 0 -3.727032 3.486204 0.631622 9 7 0 8.614133 0.926830 -1.746313 10 6 0 -1.497960 -0.215956 -0.101462 11 6 0 -0.872969 -1.582245 0.305327 12 6 0 -1.382478 0.793794 1.068553 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802240 -2.536010 -0.888555 15 6 0 0.489482 -1.405527 0.914392 16 6 0 -3.934363 -0.804117 0.467458 17 6 0 -3.417751 -0.207612 -1.772132 18 6 0 2.656134 -0.963913 1.077844 19 6 0 -5.274463 -0.974723 0.158345 20 6 0 -4.752256 -0.367598 -2.134347 21 6 0 -3.261653 2.458889 1.325466 22 6 0 2.412125 -1.233177 2.402277 23 6 0 -5.660246 -0.748766 -1.156413 24 6 0 3.943313 -0.572075 0.491430 25 6 0 -2.836594 3.584770 -0.383119 26 6 0 5.139768 -0.644731 1.221763 27 6 0 3.983334 -0.109742 -0.833268 28 6 0 6.342744 -0.258763 0.652456 29 6 0 5.180915 0.277384 -1.414449 30 6 0 6.368267 0.205817 -0.671547 31 6 0 7.606042 0.603022 -1.263885 32 1 0 -1.530799 -2.008694 1.069479 33 1 0 -0.332066 1.063933 1.199503 34 1 0 -1.766370 0.383437 2.001130 35 1 0 -0.133945 -2.135046 -1.652026 36 1 0 -1.794041 -2.674790 -1.326894 37 1 0 -0.424284 -3.510966 -0.570049 38 1 0 -0.985780 1.225724 -1.277553 39 1 0 -2.686392 0.084281 -2.517594 40 1 0 -5.988678 -1.270796 0.917942 41 1 0 -5.088633 -0.201812 -3.152060 42 1 0 -3.687852 2.036025 2.224132 43 1 0 3.095439 -1.208798 3.239826 44 1 0 -2.900934 4.328225 -1.165532 45 1 0 5.137312 -1.016692 2.241305 46 1 0 3.057965 -0.056582 -1.396709 47 1 0 7.264293 -0.319308 1.222368 48 1 0 5.204652 0.636791 -2.438276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545414 4.266741 6.301803 0.000000 5 N 4.998338 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058259 4.821432 7 N 5.869589 4.597161 6.344562 2.787168 1.350844 8 N 7.094653 4.645485 5.845555 4.734479 2.188133 9 N 9.345174 12.817756 15.677450 9.422255 11.093486 10 C 3.815705 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593707 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952755 4.109466 6.391003 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255428 9.944755 4.298644 5.639091 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394581 4.115331 2.358433 4.140121 4.557355 21 C 5.884147 3.517136 5.730084 4.167356 1.340747 22 C 1.712500 6.014032 10.144194 5.040067 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624118 11.079010 5.079911 6.604507 25 C 7.016477 5.126423 6.190828 3.986299 2.087577 26 C 4.702662 8.726612 12.394466 6.453868 7.753602 27 C 4.966884 8.028010 10.984956 4.783211 6.665884 28 C 6.077045 9.995179 13.481953 7.370158 8.774981 29 C 6.285577 9.388982 12.192214 5.954585 7.826564 30 C 6.759460 10.295361 13.392632 7.158296 8.809825 31 C 8.183991 11.681744 14.639202 8.382557 10.049962 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241219 3.883500 7.410340 2.566106 2.075254 34 H 3.293692 2.292897 6.379515 3.357321 2.058593 35 H 4.400846 4.958012 6.931443 2.533733 5.181287 36 H 4.822376 3.916899 5.456272 3.126041 5.120310 37 H 3.893466 4.630879 7.088349 3.855179 5.911134 38 H 5.144984 4.566560 6.340466 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781115 3.094369 5.749233 4.832964 2.128620 43 H 2.449356 6.825208 11.106872 6.073363 6.613656 44 H 7.958084 6.127100 6.627599 4.578432 3.128764 45 H 4.435177 8.713835 12.651423 6.959225 8.009395 46 H 4.893490 7.393827 10.047834 3.847190 5.988019 47 H 6.780615 10.862495 14.484504 8.413446 9.693084 48 H 7.109494 9.856976 12.293005 6.111561 8.124878 6 7 8 9 10 6 N 0.000000 7 N 5.117246 0.000000 8 N 6.985547 2.255300 0.000000 9 N 7.603008 10.709974 12.826119 0.000000 10 C 3.191375 2.945079 4.383167 10.308537 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572418 2.419651 3.596792 10.386213 1.549796 13 C 4.631539 3.311428 4.126005 11.733792 1.531782 14 C 3.005297 5.365028 6.865304 10.069512 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501212 4.152561 4.298464 12.859305 2.570148 17 C 5.440898 3.591817 4.417914 12.085274 2.544956 18 C 1.375836 5.982769 7.794066 6.859193 4.382546 19 C 6.832321 5.042350 4.745356 14.146969 3.860726 20 C 6.783246 4.579111 4.853191 13.434525 3.840059 21 C 6.065895 2.199277 1.324150 12.361930 3.507354 22 C 2.314976 6.420946 7.943363 7.767969 4.753127 23 C 7.360893 5.196003 4.986919 14.384488 4.326827 24 C 2.449016 6.709749 8.678909 5.391732 5.485052 25 C 6.431137 1.323528 1.353623 11.833938 4.039404 26 C 3.734808 7.910118 9.799644 4.832235 6.781903 27 C 2.828078 6.496616 8.632872 4.832435 5.530951 28 C 4.870238 8.772296 10.743631 3.509834 7.876984 29 C 4.212188 7.516871 9.686818 3.509829 6.824565 30 C 5.063535 8.599026 10.694589 2.592083 7.898128 31 C 6.457914 9.733768 11.846698 1.163544 9.214381 32 H 3.327943 4.925372 5.933722 10.930033 2.141516 33 H 2.999959 2.717626 4.209000 9.419719 2.165626 34 H 4.023507 3.298860 3.917513 11.049590 2.202773 35 H 2.764486 5.292403 7.051509 9.268918 2.819166 36 H 4.039539 5.460257 6.747598 11.021690 2.763189 37 H 3.252035 6.374521 7.830233 10.137584 3.497063 38 H 3.752557 1.945065 4.033507 9.615997 1.929756 39 H 5.199207 3.495494 4.751165 11.358109 2.709281 40 H 7.576731 5.867555 5.275042 15.005663 4.724238 41 H 7.518902 5.168298 5.456343 13.820845 4.711611 42 H 6.403637 3.227065 2.154215 12.974343 3.908379 43 H 3.358867 7.255827 8.682849 7.738118 5.766217 44 H 7.142472 2.102567 2.149697 12.020964 4.873413 45 H 4.093910 8.330790 10.071928 5.636192 7.082131 46 H 2.452411 5.729175 7.918436 5.653347 4.739147 47 H 5.836998 9.733487 11.646464 3.491130 8.862297 48 H 4.845973 7.645787 9.865009 3.491060 7.149328 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404545 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401269 22 C 3.912913 4.504047 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528356 6.982785 5.318051 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154006 6.680757 8.288421 6.583147 4.722123 27 C 5.200803 5.764135 6.971627 5.365776 4.115869 28 C 7.344292 7.807694 9.382832 7.655806 5.970289 29 C 6.562420 7.036342 8.237092 6.632487 5.501384 30 C 7.522430 7.965407 9.363142 7.679900 6.298551 31 C 8.895586 9.288174 10.656926 8.982962 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077378 35 H 2.164019 4.187898 3.522084 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161664 5.049980 3.426969 5.635898 6.479562 41 H 5.624140 5.704419 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568646 43 H 4.949647 5.364377 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339664 6.867378 8.570082 6.883504 4.849146 46 H 4.547177 5.149582 6.111825 4.615946 3.709170 47 H 8.285591 8.719479 10.374907 8.627788 6.868245 48 H 7.027727 7.464100 8.476815 6.967858 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090197 6.840840 4.147682 4.709696 22 C 6.648724 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085671 25 C 4.603359 4.080351 7.279766 5.198593 4.728401 26 C 9.106823 9.076651 2.508191 10.473584 10.449517 27 C 8.053818 7.461039 2.478592 9.350846 8.835714 28 C 10.293230 10.057261 3.777471 11.649732 11.440155 29 C 9.370140 8.619757 3.758572 10.646896 9.980087 30 C 10.414485 9.856386 4.267150 11.731818 11.230967 31 C 11.754087 11.065236 5.695662 13.054480 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468656 3.613350 5.446781 5.718559 34 H 2.909061 4.160998 4.714483 4.188935 5.155749 35 H 4.550468 3.809568 4.075327 5.572138 4.968430 36 H 3.361561 2.986911 5.339843 4.148434 3.837467 37 H 4.552374 4.617141 4.323426 5.521533 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590967 7.110539 3.981132 5.089862 43 H 7.567557 8.279114 2.219712 8.922196 9.548595 44 H 5.484120 4.605310 7.995028 5.958821 5.139723 45 H 9.245919 9.484270 2.740925 10.618171 10.833800 46 H 7.275066 6.488347 2.666107 8.525874 7.851139 47 H 11.234538 11.094394 4.655269 12.600878 12.476671 48 H 9.697479 8.689222 4.628207 10.915643 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860909 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229774 8.000708 0.000000 26 C 8.956957 3.029838 11.059242 1.403628 9.169878 27 C 7.984224 3.768230 9.670130 1.403630 7.769394 28 C 10.004150 4.411477 12.148411 2.425153 10.005270 29 C 9.140189 4.951302 10.892674 2.426029 8.734008 30 C 10.089586 5.212500 12.076069 2.799649 9.809688 31 C 11.325007 6.617337 13.335415 4.228188 10.895652 32 H 4.797987 4.233725 4.857401 5.688929 5.924692 33 H 3.247191 3.775442 6.101289 4.632143 3.889984 34 H 2.645731 4.498241 5.139478 5.982698 4.132621 35 H 6.304939 4.871675 5.719039 4.864289 6.452189 36 H 5.961842 5.803170 4.322751 6.375338 6.415584 37 H 6.876250 4.697687 5.948855 5.370262 7.496910 38 H 3.670968 5.579705 5.075817 5.536907 3.128997 39 H 4.553987 7.206643 3.374994 7.310131 4.102678 40 H 4.638243 8.531012 2.164101 9.965670 5.933373 41 H 5.519550 9.390194 2.146743 9.746187 5.203549 42 H 1.080768 6.923087 4.803486 8.248583 3.149764 43 H 7.584808 1.081203 9.808189 2.945842 8.443521 44 H 3.135220 8.478623 5.778384 8.579171 1.081219 45 H 9.135701 2.738508 11.322700 2.164574 9.573100 46 H 7.326349 4.029116 8.748946 2.148171 7.002331 47 H 10.886898 5.076503 13.148641 3.409850 10.947481 48 H 9.442675 5.892872 11.027644 3.411086 8.807717 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512866 8.386326 33 H 5.732450 4.912469 6.826557 6.151777 7.009397 34 H 7.025615 6.429318 8.245549 7.742234 8.564290 35 H 6.188033 4.660924 7.125909 5.841575 6.979953 36 H 7.661233 6.340442 8.715634 7.574497 8.680474 37 H 6.510343 5.573573 7.606840 6.817834 7.743612 38 H 6.875137 5.164587 7.722429 6.240690 7.449124 39 H 8.704196 6.881849 9.575605 7.946618 9.241726 40 H 11.150183 10.190968 12.375729 11.515065 12.545954 41 H 11.133135 9.364074 12.047987 10.426530 11.729436 42 H 9.279982 8.532239 10.409086 9.746133 10.623565 43 H 2.927461 4.311192 4.259347 5.312271 5.292578 44 H 9.751018 8.197506 10.478126 9.043647 10.156591 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324319 3.300742 0.000000 34 H 9.927268 2.577937 1.778457 0.000000 35 H 8.219190 3.061658 4.289981 4.727908 0.000000 36 H 9.955379 2.501116 4.743216 4.519874 1.775655 37 H 9.049445 2.483797 4.906070 4.855773 1.774296 38 H 8.614369 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621125 3.491362 40 H 13.895611 4.521078 6.125969 4.662368 6.452098 41 H 12.859539 5.808993 6.569867 6.159166 5.525978 42 H 11.906797 4.727140 3.640897 2.544183 6.712130 43 H 6.626586 5.172264 4.590862 5.263721 5.934397 44 H 11.148245 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842584 5.943774 7.048324 6.647924 46 H 4.597579 5.563234 4.414541 5.917189 3.817524 47 H 2.673750 8.957179 7.721305 9.091380 8.142050 48 H 2.673390 8.041718 6.638609 8.268473 6.066456 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822041 0.000000 39 H 3.134730 4.672886 2.394300 0.000000 40 H 4.960390 6.180207 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731283 2.501032 4.303223 42 H 6.195811 7.016226 4.496619 5.224575 4.234973 43 H 6.849165 5.674819 6.556673 8.261326 9.376363 44 H 7.091789 8.242652 3.647722 4.459278 6.724884 45 H 7.970256 6.712412 7.409659 9.223319 11.207298 46 H 5.513786 4.974152 4.243864 5.854388 9.416670 47 H 9.700538 8.515496 8.757879 10.637967 13.290571 48 H 7.821984 7.237339 6.325786 7.910760 11.840343 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433085 7.587723 0.000000 44 H 5.408656 4.166922 9.274820 0.000000 45 H 11.589753 9.338249 2.281051 10.236605 0.000000 46 H 8.334831 7.936973 4.777704 7.401922 4.298911 47 H 13.105122 11.247249 4.716002 11.429500 2.459395 48 H 10.352027 10.137679 6.332126 8.997060 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354004320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811435174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001237 -0.000001746 -0.000001417 2 9 0.000000842 -0.000001219 0.000001018 3 9 -0.000000676 0.000000881 0.000002725 4 8 -0.000000555 0.000000760 0.000000549 5 7 0.000000423 -0.000000565 0.000002296 6 7 0.000000161 -0.000000145 -0.000001378 7 7 -0.000000259 0.000000228 0.000002697 8 7 0.000000255 -0.000000416 0.000004045 9 7 -0.000000811 0.000001259 -0.000003446 10 6 0.000000000 0.000000055 0.000000608 11 6 0.000000209 -0.000000246 -0.000000602 12 6 0.000000512 -0.000000742 0.000001214 13 6 -0.000000172 0.000000267 0.000001138 14 6 -0.000000378 0.000000563 -0.000001271 15 6 0.000000471 -0.000000611 -0.000001127 16 6 0.000000230 -0.000000386 0.000001480 17 6 -0.000000870 0.000001123 0.000001440 18 6 0.000000513 -0.000000707 -0.000001915 19 6 0.000000069 -0.000000186 0.000001867 20 6 -0.000001007 0.000001334 0.000002048 21 6 0.000000586 -0.000000952 0.000003225 22 6 0.000001176 -0.000001565 -0.000001948 23 6 -0.000000504 0.000000691 0.000002175 24 6 0.000000235 -0.000000291 -0.000002214 25 6 -0.000000180 0.000000168 0.000003763 26 6 0.000000610 -0.000000759 -0.000002835 27 6 -0.000000382 0.000000591 -0.000001934 28 6 0.000000319 -0.000000367 -0.000003176 29 6 -0.000000642 0.000000993 -0.000002214 30 6 -0.000000279 0.000000525 -0.000002870 31 6 -0.000000668 0.000000894 -0.000003138 32 1 0.000000536 -0.000000743 -0.000000570 33 1 0.000000567 -0.000000821 0.000000891 34 1 0.000000942 -0.000001374 0.000001123 35 1 -0.000000745 0.000001081 -0.000001323 36 1 -0.000000593 0.000000841 -0.000000898 37 1 -0.000000219 0.000000358 -0.000002095 38 1 -0.000000618 0.000000812 0.000001325 39 1 -0.000001173 0.000001617 0.000001360 40 1 0.000000461 -0.000000696 0.000002030 41 1 -0.000001473 0.000002005 0.000002316 42 1 0.000001020 -0.000001541 0.000003157 43 1 0.000001568 -0.000002124 -0.000002231 44 1 -0.000000603 0.000000718 0.000004277 45 1 0.000001084 -0.000001449 -0.000003079 46 1 -0.000000649 0.000000955 -0.000001455 47 1 0.000000589 -0.000000742 -0.000003620 48 1 -0.000001161 0.000001672 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004277 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= -9.55D-12 DEPred=-1.25D-11 R= 7.65D-01 Trust test= 7.65D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00217 0.00282 0.00336 0.00605 Eigenvalues --- 0.00672 0.01026 0.01283 0.01473 0.01531 Eigenvalues --- 0.01815 0.01893 0.01923 0.02046 0.02061 Eigenvalues --- 0.02122 0.02129 0.02165 0.02171 0.02173 Eigenvalues --- 0.02188 0.02197 0.02205 0.02210 0.02223 Eigenvalues --- 0.02244 0.02256 0.02258 0.02279 0.02436 Eigenvalues --- 0.02472 0.02510 0.02749 0.03561 0.04058 Eigenvalues --- 0.04946 0.05069 0.05394 0.05619 0.05656 Eigenvalues --- 0.05681 0.05905 0.06570 0.06703 0.06897 Eigenvalues --- 0.07824 0.08529 0.08636 0.09171 0.12889 Eigenvalues --- 0.14195 0.15280 0.15535 0.15955 0.15989 Eigenvalues --- 0.16000 0.16001 0.16006 0.16009 0.16017 Eigenvalues --- 0.16060 0.16116 0.16209 0.16360 0.17224 Eigenvalues --- 0.17661 0.19288 0.20528 0.21891 0.22124 Eigenvalues --- 0.22567 0.22760 0.23022 0.23865 0.24164 Eigenvalues --- 0.24385 0.24696 0.24915 0.25009 0.25034 Eigenvalues --- 0.25295 0.25603 0.25859 0.26502 0.27770 Eigenvalues --- 0.27855 0.28843 0.30515 0.32144 0.32260 Eigenvalues --- 0.33052 0.33727 0.34219 0.34455 0.34465 Eigenvalues --- 0.34567 0.34664 0.34916 0.35145 0.35343 Eigenvalues --- 0.35358 0.35402 0.35465 0.35523 0.35586 Eigenvalues --- 0.35595 0.35908 0.36013 0.36123 0.36227 Eigenvalues --- 0.37268 0.40892 0.41651 0.42300 0.42593 Eigenvalues --- 0.43212 0.44828 0.45133 0.45586 0.46197 Eigenvalues --- 0.46530 0.46750 0.47151 0.47450 0.47715 Eigenvalues --- 0.49047 0.49198 0.49750 0.49944 0.52081 Eigenvalues --- 0.52735 0.53797 0.55196 0.56365 0.61537 Eigenvalues --- 0.63730 0.67018 1.26002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.88217874D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47834120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 -0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 1.06849 -0.00000 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0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.986203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632381 2.627218 2 9 0 -3.562714 -1.019384 1.751031 3 9 0 -6.953510 -0.906459 -1.481380 4 8 0 -0.769920 0.276122 -1.203126 5 7 0 -2.139447 1.986226 0.764309 6 7 0 1.556495 -1.068166 0.257568 7 7 0 -1.855715 2.696811 -0.348949 8 7 0 -3.727012 3.486211 0.631599 9 7 0 8.614122 0.926869 -1.746297 10 6 0 -1.497959 -0.215963 -0.101467 11 6 0 -0.872972 -1.582252 0.305329 12 6 0 -1.382468 0.793795 1.068541 13 6 0 -2.971774 -0.418664 -0.466349 14 6 0 -0.802245 -2.536023 -0.888548 15 6 0 0.489480 -1.405534 0.914393 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417755 -0.207625 -1.772130 18 6 0 2.656132 -0.963921 1.077845 19 6 0 -5.274465 -0.974711 0.158360 20 6 0 -4.752262 -0.367608 -2.134340 21 6 0 -3.261634 2.458900 1.325449 22 6 0 2.412124 -1.233193 2.402277 23 6 0 -5.660251 -0.748764 -1.156399 24 6 0 3.943308 -0.572076 0.491432 25 6 0 -2.836577 3.584767 -0.383146 26 6 0 5.139769 -0.644771 1.221752 27 6 0 3.983322 -0.109694 -0.833249 28 6 0 6.342744 -0.258793 0.652449 29 6 0 5.180901 0.277442 -1.414426 30 6 0 6.368259 0.205837 -0.671538 31 6 0 7.606033 0.603052 -1.263872 32 1 0 -1.530803 -2.008694 1.069483 33 1 0 -0.332054 1.063930 1.199484 34 1 0 -1.766358 0.383446 2.001121 35 1 0 -0.133948 -2.135067 -1.652020 36 1 0 -1.794047 -2.674801 -1.326886 37 1 0 -0.424295 -3.510980 -0.570036 38 1 0 -0.985777 1.225707 -1.277570 39 1 0 -2.686398 0.084259 -2.517597 40 1 0 -5.988678 -1.270775 0.917961 41 1 0 -5.088643 -0.201830 -3.152053 42 1 0 -3.687832 2.036044 2.224119 43 1 0 3.095440 -1.208815 3.239824 44 1 0 -2.900917 4.328216 -1.165564 45 1 0 5.137319 -1.016772 2.241279 46 1 0 3.057948 -0.056505 -1.396679 47 1 0 7.264298 -0.319369 1.222349 48 1 0 5.204632 0.636886 -2.438240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545424 4.266741 6.301802 0.000000 5 N 4.998350 3.468862 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687362 3.058257 4.821419 7 N 5.869602 4.597159 6.344562 2.787168 1.350844 8 N 7.094664 4.645483 5.845556 4.734478 2.188133 9 N 9.345172 12.817743 15.677450 9.422247 11.093450 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593718 2.916656 6.358417 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109471 6.391008 2.829870 4.997077 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255421 9.944754 4.298646 5.639082 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517134 5.730085 4.167356 1.340747 22 C 1.712500 6.014028 10.144193 5.040075 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079009 5.079910 6.604490 25 C 7.016490 5.126421 6.190829 3.986298 2.087577 26 C 4.702662 8.726608 12.394466 6.453874 7.753605 27 C 4.966883 8.027995 10.984954 4.783197 6.665837 28 C 6.077045 9.995173 13.481954 7.370161 8.774976 29 C 6.285575 9.388966 12.192212 5.954571 7.826515 30 C 6.759459 10.295350 13.392631 7.158290 8.809796 31 C 8.183989 11.681731 14.639201 8.382550 10.049929 32 H 2.797387 2.360488 6.093240 3.311205 4.052526 33 H 3.241235 3.883499 7.410340 2.566106 2.075254 34 H 3.293700 2.292896 6.379515 3.357321 2.058593 35 H 4.400841 4.958017 6.931451 2.533731 5.181286 36 H 4.822371 3.916908 5.456277 3.126036 5.120310 37 H 3.893456 4.630883 7.088351 3.855178 5.911133 38 H 5.144995 4.566559 6.340466 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331853 3.832433 40 H 6.973149 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781123 3.094367 5.749234 4.832965 2.128620 43 H 2.449357 6.825204 11.106871 6.073372 6.613661 44 H 7.958098 6.127098 6.627599 4.578431 3.128764 45 H 4.435178 8.713835 12.651423 6.959236 8.009417 46 H 4.893488 7.393807 10.047830 3.847165 5.987950 47 H 6.780615 10.862492 14.484505 8.413453 9.693090 48 H 7.109492 9.856956 12.293003 6.111540 8.124810 6 7 8 9 10 6 N 0.000000 7 N 5.117235 0.000000 8 N 6.985535 2.255300 0.000000 9 N 7.603009 10.709938 12.826075 0.000000 10 C 3.191370 2.945079 4.383167 10.308526 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572405 2.419651 3.596792 10.386185 1.549796 13 C 4.631536 3.311428 4.126006 11.733785 1.531782 14 C 3.005302 5.365028 6.865305 10.069525 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529223 16 C 5.501209 4.152560 4.298463 12.859296 2.570149 17 C 5.440898 3.591819 4.417916 12.085273 2.544956 18 C 1.375835 5.982763 7.794057 6.859192 4.382544 19 C 6.832319 5.042350 4.745355 14.146963 3.860726 20 C 6.783245 4.579113 4.853193 13.434526 3.840060 21 C 6.065883 2.199277 1.324150 12.361890 3.507354 22 C 2.314976 6.420952 7.943366 7.767967 4.753130 23 C 7.360892 5.196004 4.986920 14.384486 4.326827 24 C 2.449016 6.709734 8.678891 5.391731 5.485047 25 C 6.431126 1.323528 1.353623 11.833897 4.039404 26 C 3.734805 7.910124 9.799648 4.832235 6.781904 27 C 2.828081 6.496566 8.632819 4.832435 5.530935 28 C 4.870236 8.772293 10.743625 3.509834 7.876983 29 C 4.212190 7.516818 9.686761 3.509829 6.824550 30 C 5.063536 8.598998 10.694555 2.592083 7.898119 31 C 6.457914 9.733734 11.846659 1.163544 9.214371 32 H 3.327944 4.925373 5.933722 10.930035 2.141516 33 H 2.999942 2.717626 4.209000 9.419686 2.165626 34 H 4.023494 3.298860 3.917513 11.049562 2.202773 35 H 2.764489 5.292402 7.051510 9.268930 2.819166 36 H 4.039542 5.460255 6.747600 11.021702 2.763188 37 H 3.252045 6.374521 7.830233 10.137607 3.497063 38 H 3.752552 1.945065 4.033507 9.615980 1.929756 39 H 5.199208 3.495497 4.751168 11.358109 2.709281 40 H 7.576728 5.867554 5.275041 15.005655 4.724238 41 H 7.518903 5.168301 5.456346 13.820849 4.711611 42 H 6.403625 3.227065 2.154215 12.974304 3.908380 43 H 3.358867 7.255836 8.682854 7.738114 5.766221 44 H 7.142462 2.102567 2.149697 12.020921 4.873413 45 H 4.093905 8.330817 10.071955 5.636192 7.082138 46 H 2.452418 5.729099 7.918361 5.653346 4.739123 47 H 5.836996 9.733497 11.646472 3.491131 8.862299 48 H 4.845977 7.645713 9.864929 3.491060 7.149307 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827330 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404536 5.861327 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851232 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504050 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528341 6.982782 5.318056 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135908 26 C 6.154003 6.680758 8.288422 6.583141 4.722121 27 C 5.200806 5.764096 6.971617 5.365798 4.115871 28 C 7.344290 7.807688 9.382831 7.655803 5.970288 29 C 6.562423 7.036303 8.237082 6.632509 5.501386 30 C 7.522430 7.965384 9.363136 7.679910 6.298551 31 C 8.895587 9.288148 10.656920 8.982973 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745508 1.088790 2.860912 4.219360 3.077374 35 H 2.164018 4.187897 3.522089 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418294 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615205 4.907570 40 H 5.161665 5.049979 3.426969 5.635904 6.479560 41 H 5.624139 5.704420 3.426537 5.380067 7.007163 42 H 4.969633 2.862385 3.711731 6.238518 5.568642 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339659 6.867393 8.570086 6.883485 4.849142 46 H 4.547183 5.149526 6.111810 4.615983 3.709174 47 H 8.285588 8.719482 10.374909 8.627779 6.868243 48 H 7.027732 7.464049 8.476801 6.967889 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440338 4.090199 6.840830 4.147682 4.709698 22 C 6.648722 7.243270 1.373378 8.011593 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709851 1.467735 9.232572 9.085672 25 C 4.603358 4.080353 7.279760 5.198592 4.728403 26 C 9.106822 9.076654 2.508191 10.473582 10.449520 27 C 8.053807 7.461035 2.478592 9.350838 8.835712 28 C 10.293227 10.057264 3.777470 11.649730 11.440158 29 C 9.370129 8.619753 3.758571 10.646888 9.980085 30 C 10.414477 9.856385 4.267149 11.731813 11.230967 31 C 11.754079 11.065235 5.695662 13.054474 12.426880 32 H 2.755095 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468657 3.613340 5.446781 5.718560 34 H 2.909060 4.160998 4.714472 4.188935 5.155749 35 H 4.550475 3.809573 4.075327 5.572146 4.968437 36 H 3.361569 2.986910 5.339844 4.148442 3.837468 37 H 4.552377 4.617141 4.323430 5.521537 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348593 4.590970 7.110528 3.981132 5.089864 43 H 7.567555 8.279117 2.219712 8.922193 9.548597 44 H 5.484119 4.605312 7.995023 5.958820 5.139725 45 H 9.245921 9.484275 2.740924 10.618171 10.833803 46 H 7.275051 6.488338 2.666108 8.525864 7.851135 47 H 11.234537 11.094398 4.655269 12.600878 12.476675 48 H 9.697465 8.689216 4.628206 10.915633 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860890 2.536322 9.745508 0.000000 25 C 2.089868 7.649849 5.229774 8.000692 0.000000 26 C 8.956958 3.029839 11.059243 1.403627 9.169885 27 C 7.984175 3.768228 9.670126 1.403630 7.769342 28 C 10.004143 4.411477 12.148411 2.425153 10.005267 29 C 9.140136 4.951299 10.892670 2.426028 8.733951 30 C 10.089554 5.212499 12.076067 2.799649 9.809656 31 C 11.324970 6.617335 13.335413 4.228187 10.895614 32 H 4.797988 4.233724 4.857398 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632124 3.889984 34 H 2.645731 4.498239 5.139478 5.982681 4.132621 35 H 6.304940 4.871671 5.719047 4.864293 6.452189 36 H 5.961844 5.803169 4.322756 6.375341 6.415584 37 H 6.876250 4.697683 5.948857 5.370273 7.496910 38 H 3.670967 5.579713 5.075817 5.536901 3.128997 39 H 4.553989 7.206647 3.374994 7.310133 4.102681 40 H 4.638242 8.531008 2.164101 9.965664 5.933372 41 H 5.519553 9.390197 2.146743 9.746189 5.203552 42 H 1.080768 6.923086 4.803488 8.248564 3.149764 43 H 7.584811 1.081203 9.808188 2.945841 8.443529 44 H 3.135220 8.478630 5.778385 8.579156 1.081219 45 H 9.135724 2.738511 11.322701 2.164574 9.573129 46 H 7.326279 4.029113 8.748940 2.148172 7.002253 47 H 10.886903 5.076504 13.148642 3.409850 10.947492 48 H 9.442603 5.892869 11.027639 3.411086 8.807637 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732452 4.912420 6.826549 6.151729 7.009368 34 H 7.025613 6.429282 8.245540 7.742197 8.564265 35 H 6.188024 4.660948 7.125905 5.841598 6.979962 36 H 7.661226 6.340461 8.715631 7.574516 8.680483 37 H 6.510335 5.573609 7.606839 6.817870 7.743630 38 H 6.875145 5.164559 7.722431 6.240661 7.449111 39 H 8.704201 6.881847 9.575609 7.946616 9.241728 40 H 11.150180 10.190959 12.375726 11.515056 12.545947 41 H 11.133139 9.364075 12.047991 10.426532 11.729439 42 H 9.279981 8.532192 10.409078 9.746083 10.623533 43 H 2.927464 4.311186 4.259347 5.312265 5.292574 44 H 9.751026 8.197453 10.478125 9.043589 10.156560 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324287 3.300745 0.000000 34 H 9.927241 2.577939 1.778457 0.000000 35 H 8.219201 3.061658 4.289976 4.727907 0.000000 36 H 9.955390 2.501116 4.743214 4.519876 1.775655 37 H 9.049465 2.483797 4.906068 4.855773 1.774296 38 H 8.614353 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310800 4.507703 4.621126 3.491365 40 H 13.895603 4.521077 6.125969 4.662368 6.452106 41 H 12.859543 5.808989 6.569867 6.159167 5.525984 42 H 11.906760 4.727141 3.640897 2.544184 6.712131 43 H 6.626582 5.172264 4.590868 5.263721 5.934394 44 H 11.148207 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842578 5.943795 7.048336 6.647904 46 H 4.597579 5.563240 4.414471 5.917139 3.817567 47 H 2.673750 8.957176 7.721309 9.091380 8.142040 48 H 2.673390 8.041723 6.638546 8.268426 6.066490 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134724 4.672884 2.394302 0.000000 40 H 4.960400 6.180212 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731285 2.501032 4.303223 42 H 6.195815 7.016228 4.496618 5.224577 4.234972 43 H 6.849163 5.674815 6.556682 8.261331 9.376358 44 H 7.091787 8.242652 3.647722 4.459281 6.724882 45 H 7.970238 6.712385 7.409677 9.223325 11.207297 46 H 5.513819 4.974208 4.243815 5.854381 9.416659 47 H 9.700530 8.515485 8.757888 10.637973 13.290569 48 H 7.822013 7.237389 6.325743 7.910755 11.840332 41 42 43 44 45 41 H 0.000000 42 H 5.989455 0.000000 43 H 10.433088 7.587724 0.000000 44 H 5.408660 4.166922 9.274829 0.000000 45 H 11.589757 9.338269 2.281062 10.236636 0.000000 46 H 8.334830 7.936907 4.777697 7.401843 4.298911 47 H 13.105127 11.247252 4.716005 11.429514 2.459396 48 H 10.352028 10.137611 6.332118 8.996975 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358368164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815798924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001325 -0.000001742 -0.000001340 2 9 0.000000879 -0.000001229 0.000001110 3 9 -0.000000640 0.000000885 0.000002721 4 8 -0.000000580 0.000000762 0.000000657 5 7 0.000000250 -0.000000562 0.000002410 6 7 0.000000076 -0.000000183 -0.000001439 7 7 -0.000000153 0.000000177 0.000002694 8 7 0.000000261 -0.000000600 0.000004199 9 7 -0.000000840 0.000001236 -0.000003431 10 6 -0.000000062 0.000000074 0.000000528 11 6 0.000000160 -0.000000262 -0.000000610 12 6 0.000000509 -0.000000773 0.000001211 13 6 -0.000000226 0.000000245 0.000001225 14 6 -0.000000378 0.000000598 -0.000001275 15 6 0.000000476 -0.000000596 -0.000001246 16 6 0.000000238 -0.000000331 0.000001163 17 6 -0.000000790 0.000001110 0.000001563 18 6 0.000000583 -0.000000698 -0.000001829 19 6 0.000000113 -0.000000189 0.000001873 20 6 -0.000000955 0.000001354 0.000002020 21 6 0.000000597 -0.000000845 0.000003169 22 6 0.000001127 -0.000001574 -0.000001925 23 6 -0.000000611 0.000000651 0.000002286 24 6 0.000000252 -0.000000283 -0.000002210 25 6 -0.000000195 0.000000258 0.000003689 26 6 0.000000573 -0.000000758 -0.000002821 27 6 -0.000000371 0.000000577 -0.000001924 28 6 0.000000330 -0.000000348 -0.000003148 29 6 -0.000000677 0.000000975 -0.000002271 30 6 -0.000000319 0.000000504 -0.000002840 31 6 -0.000000549 0.000000935 -0.000003191 32 1 0.000000553 -0.000000740 -0.000000579 33 1 0.000000579 -0.000000814 0.000000897 34 1 0.000000963 -0.000001344 0.000001111 35 1 -0.000000758 0.000001064 -0.000001315 36 1 -0.000000580 0.000000840 -0.000000892 37 1 -0.000000213 0.000000348 -0.000002096 38 1 -0.000000614 0.000000827 0.000001282 39 1 -0.000001196 0.000001626 0.000001344 40 1 0.000000463 -0.000000697 0.000002009 41 1 -0.000001487 0.000002013 0.000002289 42 1 0.000001072 -0.000001538 0.000003072 43 1 0.000001541 -0.000002126 -0.000002234 44 1 -0.000000598 0.000000729 0.000004264 45 1 0.000001089 -0.000001419 -0.000003077 46 1 -0.000000661 0.000000937 -0.000001462 47 1 0.000000590 -0.000000726 -0.000003619 48 1 -0.000001147 0.000001653 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000026 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= 3.68D-11 DEPred=-4.99D-12 R=-7.39D+00 Trust test=-7.39D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00191 0.00316 0.00372 0.00606 Eigenvalues --- 0.00676 0.01031 0.01248 0.01476 0.01533 Eigenvalues --- 0.01816 0.01892 0.01921 0.02045 0.02061 Eigenvalues --- 0.02122 0.02129 0.02167 0.02170 0.02172 Eigenvalues --- 0.02189 0.02197 0.02204 0.02211 0.02223 Eigenvalues --- 0.02244 0.02256 0.02258 0.02278 0.02433 Eigenvalues --- 0.02478 0.02510 0.02746 0.03530 0.04072 Eigenvalues --- 0.04952 0.05157 0.05377 0.05620 0.05658 Eigenvalues --- 0.05683 0.05906 0.06583 0.06709 0.06910 Eigenvalues --- 0.07875 0.08503 0.08635 0.09171 0.12908 Eigenvalues --- 0.14484 0.15280 0.15600 0.15951 0.15988 Eigenvalues --- 0.16000 0.16001 0.16006 0.16009 0.16016 Eigenvalues --- 0.16054 0.16117 0.16196 0.16352 0.17248 Eigenvalues --- 0.17714 0.19505 0.20466 0.21880 0.22139 Eigenvalues --- 0.22551 0.22765 0.23175 0.23910 0.24134 Eigenvalues --- 0.24408 0.24718 0.24919 0.25009 0.25040 Eigenvalues --- 0.25277 0.25618 0.25865 0.26516 0.27802 Eigenvalues --- 0.27945 0.28854 0.30504 0.32146 0.32261 Eigenvalues --- 0.33049 0.33680 0.34212 0.34455 0.34464 Eigenvalues --- 0.34562 0.34657 0.34899 0.35187 0.35343 Eigenvalues --- 0.35357 0.35404 0.35469 0.35527 0.35565 Eigenvalues --- 0.35607 0.35910 0.35984 0.36131 0.36244 Eigenvalues --- 0.37144 0.41068 0.41672 0.42336 0.42781 Eigenvalues --- 0.43253 0.44852 0.44977 0.45564 0.46187 Eigenvalues --- 0.46527 0.46716 0.47115 0.47453 0.47707 Eigenvalues --- 0.48972 0.49221 0.49675 0.49908 0.52126 Eigenvalues --- 0.52889 0.53894 0.55448 0.56393 0.61472 Eigenvalues --- 0.63691 0.67212 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.46213543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35036844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.473952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632337 2.627223 2 9 0 -3.562725 -1.019426 1.751012 3 9 0 -6.953494 -0.906474 -1.481427 4 8 0 -0.769917 0.276159 -1.203096 5 7 0 -2.139480 1.986223 0.764346 6 7 0 1.556503 -1.068159 0.257566 7 7 0 -1.855738 2.696828 -0.348897 8 7 0 -3.727056 3.486197 0.631639 9 7 0 8.614146 0.926781 -1.746336 10 6 0 -1.497963 -0.215948 -0.101453 11 6 0 -0.872966 -1.582238 0.305329 12 6 0 -1.382494 0.793794 1.068571 13 6 0 -2.971772 -0.418657 -0.466351 14 6 0 -0.802234 -2.535995 -0.888558 15 6 0 0.489485 -1.405515 0.914393 16 6 0 -3.934365 -0.804131 0.467448 17 6 0 -3.417744 -0.207596 -1.772132 18 6 0 2.656138 -0.963902 1.077844 19 6 0 -5.274462 -0.974741 0.158326 20 6 0 -4.752246 -0.367586 -2.134356 21 6 0 -3.261679 2.458878 1.325478 22 6 0 2.412126 -1.233152 2.402280 23 6 0 -5.660239 -0.748771 -1.156431 24 6 0 3.943318 -0.572074 0.491426 25 6 0 -2.836608 3.584776 -0.383094 26 6 0 5.139769 -0.644700 1.221769 27 6 0 3.983346 -0.109780 -0.833285 28 6 0 6.342747 -0.258745 0.652457 29 6 0 5.180927 0.277333 -1.414472 30 6 0 6.368275 0.205795 -0.671561 31 6 0 7.606053 0.602985 -1.263904 32 1 0 -1.530793 -2.008693 1.069480 33 1 0 -0.332084 1.063937 1.199530 34 1 0 -1.766391 0.383430 2.001142 35 1 0 -0.133949 -2.135022 -1.652031 36 1 0 -1.794036 -2.674785 -1.326890 37 1 0 -0.424265 -3.510950 -0.570059 38 1 0 -0.985781 1.225743 -1.277529 39 1 0 -2.686384 0.084311 -2.517587 40 1 0 -5.988679 -1.270827 0.917916 41 1 0 -5.088619 -0.201790 -3.152069 42 1 0 -3.687885 2.036003 2.224136 43 1 0 3.095439 -1.208767 3.239829 44 1 0 -2.900945 4.328237 -1.165500 45 1 0 5.137310 -1.016628 2.241323 46 1 0 3.057979 -0.056643 -1.396733 47 1 0 7.264293 -0.319267 1.222376 48 1 0 5.204668 0.636708 -2.438310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771413 4.686015 0.000000 4 O 4.545400 4.266740 6.301802 0.000000 5 N 4.998323 3.468870 6.048630 2.944631 0.000000 6 N 2.562168 5.332846 8.687363 3.058260 4.821449 7 N 5.869569 4.597169 6.344566 2.787168 1.350844 8 N 7.094641 4.645497 5.845554 4.734476 2.188133 9 N 9.345175 12.817774 15.677449 9.422264 11.093530 10 C 3.815697 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105086 6.373537 2.395747 3.814272 12 C 3.593693 2.916659 6.358414 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423577 2.826796 14 C 3.952763 4.109455 6.390996 2.829874 4.997077 15 C 1.749152 4.155647 7.834981 2.982932 4.293933 16 C 5.235168 1.353516 3.594958 3.737843 3.331041 17 C 6.233377 3.618374 3.615863 2.751147 3.588945 18 C 2.536710 6.255437 9.944757 4.298638 5.639102 19 C 6.554961 2.338523 2.347892 4.869204 4.354616 20 C 7.394581 4.115330 2.358433 4.140121 4.557350 21 C 5.884138 3.517145 5.730079 4.167353 1.340747 22 C 1.712500 6.014039 10.144197 5.040054 5.810708 23 C 7.506177 3.595281 1.342758 4.996790 4.854413 24 C 3.975697 7.624129 11.079010 5.079910 6.604529 25 C 7.016459 5.126434 6.190832 3.986297 2.087577 26 C 4.702662 8.726621 12.394466 6.453862 7.753609 27 C 4.966885 8.028027 10.984956 4.783222 6.665932 28 C 6.077046 9.995190 13.481952 7.370155 8.774997 29 C 6.285578 9.389000 12.192213 5.954597 7.826616 30 C 6.759461 10.295377 13.392631 7.158301 8.809861 31 C 8.183992 11.681761 14.639200 8.382564 10.050003 32 H 2.797391 2.360483 6.093250 3.311205 4.052525 33 H 3.241196 3.883500 7.410338 2.566107 2.075254 34 H 3.293687 2.292899 6.379511 3.357321 2.058593 35 H 4.400857 4.957999 6.931423 2.533730 5.181283 36 H 4.822380 3.916880 5.456263 3.126053 5.120312 37 H 3.893479 4.630874 7.088350 3.855178 5.911135 38 H 5.144965 4.566562 6.340467 0.976652 2.465484 39 H 6.427109 4.495236 4.501501 2.331853 3.832423 40 H 6.973158 2.577306 2.611602 5.841860 5.044630 41 H 8.347285 5.199720 2.601035 4.762155 5.368718 42 H 5.781110 3.094376 5.749223 4.832960 2.128619 43 H 2.449355 6.825216 11.106876 6.073349 6.613649 44 H 7.958066 6.127112 6.627606 4.578431 3.128764 45 H 4.435178 8.713841 12.651424 6.959213 8.009385 46 H 4.893491 7.393846 10.047834 3.847212 5.988083 47 H 6.780615 10.862504 14.484503 8.413440 9.693091 48 H 7.109495 9.856996 12.293003 6.111580 8.124944 6 7 8 9 10 6 N 0.000000 7 N 5.117257 0.000000 8 N 6.985562 2.255300 0.000000 9 N 7.603008 10.710013 12.826169 0.000000 10 C 3.191382 2.945080 4.383167 10.308551 0.000000 11 C 2.483722 4.438948 5.825919 10.025457 1.556548 12 C 3.572437 2.419652 3.596792 10.386250 1.549796 13 C 4.631542 3.311431 4.126005 11.733800 1.531781 14 C 3.005292 5.365030 6.865302 10.069499 2.546800 15 C 1.297597 4.891339 6.464365 8.861670 2.529222 16 C 5.501217 4.152568 4.298470 12.859316 2.570148 17 C 5.440898 3.591816 4.417906 12.085274 2.544955 18 C 1.375836 5.982772 7.794077 6.859193 4.382549 19 C 6.832325 5.042357 4.745362 14.146977 3.860725 20 C 6.783245 4.579111 4.853183 13.434522 3.840059 21 C 6.065913 2.199277 1.324150 12.361981 3.507352 22 C 2.314976 6.420933 7.943360 7.767971 4.753123 23 C 7.360894 5.196008 4.986917 14.384489 4.326826 24 C 2.449015 6.709763 8.678931 5.391733 5.485058 25 C 6.431149 1.323528 1.353623 11.833982 4.039405 26 C 3.734809 7.910115 9.799650 4.832235 6.781904 27 C 2.828075 6.496659 8.632922 4.832436 5.530967 28 C 4.870239 8.772302 10.743647 3.509834 7.876988 29 C 4.212186 7.516919 9.686874 3.509830 6.824582 30 C 5.063535 8.599056 10.694628 2.592084 7.898139 31 C 6.457914 9.733803 11.846744 1.163544 9.214394 32 H 3.327942 4.925374 5.933724 10.930032 2.141517 33 H 2.999982 2.717625 4.209000 9.419765 2.165626 34 H 4.023530 3.298860 3.917513 11.049632 2.202773 35 H 2.764486 5.292399 7.051500 9.268910 2.819161 36 H 4.039537 5.460266 6.747599 11.021681 2.763193 37 H 3.252019 6.374523 7.830234 10.137552 3.497064 38 H 3.752561 1.945065 4.033505 9.616015 1.929757 39 H 5.199207 3.495488 4.751152 11.358105 2.709282 40 H 7.576734 5.867563 5.275052 15.005673 4.724237 41 H 7.518900 5.168296 5.456331 13.820837 4.711610 42 H 6.403657 3.227065 2.154215 12.974397 3.908376 43 H 3.358867 7.255810 8.682844 7.738122 5.766211 44 H 7.142482 2.102568 2.149697 12.021006 4.873415 45 H 4.093914 8.330769 10.071916 5.636191 7.082128 46 H 2.452407 5.729239 7.918503 5.653347 4.739170 47 H 5.837000 9.733483 11.646470 3.491130 8.862298 48 H 4.845970 7.645854 9.865083 3.491061 7.149349 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892238 3.854951 2.489409 0.000000 16 C 3.162894 3.070302 1.395404 3.827316 4.486855 17 C 3.561093 3.635191 1.395888 3.611515 4.890692 18 C 3.665200 4.404558 5.861331 4.277681 2.217233 19 C 4.445653 4.370775 2.449864 4.851217 5.829262 20 C 4.740914 4.791949 2.440274 4.675105 6.152066 21 C 4.803881 2.523855 3.402191 5.991626 5.401274 22 C 3.912913 4.504046 6.154575 4.781121 2.437224 23 C 5.074387 5.062533 2.795182 5.183256 6.522173 24 C 4.924596 5.528378 6.982789 5.318045 3.578056 25 C 5.570265 3.465740 4.006579 6.469777 6.135909 26 C 6.154008 6.680767 8.288422 6.583151 4.722124 27 C 5.200801 5.764177 6.971636 5.365757 4.115868 28 C 7.344293 7.807710 9.382833 7.655805 5.970290 29 C 6.562419 7.036386 8.237101 6.632467 5.501383 30 C 7.522430 7.965440 9.363148 7.679890 6.298551 31 C 8.895586 9.288209 10.656933 8.982949 7.708735 32 H 1.094772 2.806408 2.638827 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188157 2.618105 34 H 2.745513 1.088790 2.860910 4.219361 3.077390 35 H 2.164019 4.187899 3.522071 1.090998 2.739961 36 H 2.169371 4.235403 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007845 1.093086 2.733385 38 H 3.225357 2.418294 2.703003 3.786247 3.728868 39 H 3.746295 3.881240 2.131196 3.615213 4.907567 40 H 5.161663 5.049980 3.426969 5.635886 6.479565 41 H 5.624142 5.704415 3.426537 5.380065 7.007162 42 H 4.969633 2.862384 3.711724 6.238510 5.568653 43 H 4.949647 5.364373 7.153397 5.830692 3.498193 44 H 6.419482 4.448489 4.798628 7.183242 6.978315 45 H 6.339669 6.867374 8.570080 6.883518 4.849150 46 H 4.547173 5.149637 6.111838 4.615915 3.709167 47 H 8.285593 8.719489 10.374907 8.627791 6.868246 48 H 7.027724 7.464154 8.476827 6.967830 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983737 0.000000 20 C 2.762044 1.392013 8.096788 2.428527 0.000000 21 C 3.440342 4.090187 6.840855 4.147684 4.709686 22 C 6.648728 7.243263 1.373378 8.011600 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881136 7.709849 1.467735 9.232582 9.085669 25 C 4.603367 4.080347 7.279771 5.198602 4.728398 26 C 9.106828 9.076647 2.508191 10.473588 10.449513 27 C 8.053829 7.461040 2.478592 9.350853 8.835712 28 C 10.293236 10.057258 3.777471 11.649737 11.440151 29 C 9.370151 8.619758 3.758572 10.646903 9.980084 30 C 10.414494 9.856385 4.267150 11.731825 11.230963 31 C 11.754097 11.065236 5.695663 13.054487 12.426876 32 H 2.755099 3.857368 4.315327 3.989276 4.830689 33 H 4.123354 4.468654 3.613365 5.446780 5.718557 34 H 2.909059 4.160994 4.714504 4.188933 5.155744 35 H 4.550453 3.809554 4.075332 5.572120 4.968414 36 H 3.361547 2.986919 5.339843 4.148419 3.837470 37 H 4.552372 4.617146 4.323416 5.521532 5.573076 38 H 3.982396 2.865927 4.858591 5.029573 4.178410 39 H 3.355178 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651742 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348592 4.590955 7.110559 3.981128 5.089848 43 H 7.567560 8.279109 2.219712 8.922201 9.548592 44 H 5.484129 4.605309 7.995029 5.958832 5.139723 45 H 9.245922 9.484266 2.740926 10.618175 10.833796 46 H 7.275079 6.488351 2.666107 8.525883 7.851139 47 H 11.234542 11.094389 4.655269 12.600882 12.476666 48 H 9.697492 8.689225 4.628206 10.915652 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711898 8.835278 0.000000 24 C 7.860934 2.536323 9.745510 0.000000 25 C 2.089868 7.649833 5.229777 8.000724 0.000000 26 C 8.956968 3.029838 11.059242 1.403627 9.169877 27 C 7.984275 3.768232 9.670132 1.403630 7.769439 28 C 10.004170 4.411477 12.148411 2.425153 10.005278 29 C 9.140244 4.951304 10.892675 2.426029 8.734060 30 C 10.089627 5.212502 12.076070 2.799650 9.809720 31 C 11.325053 6.617340 13.335416 4.228189 10.895691 32 H 4.797988 4.233725 4.857408 5.688928 5.924695 33 H 3.247191 3.775435 6.101287 4.632170 3.889984 34 H 2.645731 4.498250 5.139475 5.982725 4.132621 35 H 6.304932 4.871684 5.719020 4.864290 6.452182 36 H 5.961839 5.803173 4.322743 6.375335 6.415590 37 H 6.876251 4.697689 5.948856 5.370244 7.496911 38 H 3.670965 5.579689 5.075819 5.536909 3.128995 39 H 4.553975 7.206636 3.374994 7.310126 4.102668 40 H 4.638247 8.531019 2.164101 9.965676 5.933385 41 H 5.519538 9.390190 2.146743 9.746181 5.203542 42 H 1.080768 6.923095 4.803476 8.248612 3.149764 43 H 7.584808 1.081203 9.808191 2.945844 8.443507 44 H 3.135220 8.478610 5.778391 8.579183 1.081219 45 H 9.135695 2.738507 11.322701 2.164575 9.573079 46 H 7.326415 4.029118 8.748949 2.148171 7.002396 47 H 10.886909 5.076503 13.148640 3.409850 10.947478 48 H 9.442745 5.892875 11.027646 3.411086 8.807789 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134501 8.076438 7.512863 8.386325 33 H 5.732461 4.912523 6.826576 6.151833 7.009437 34 H 7.025633 6.429363 8.245572 7.742280 8.564327 35 H 6.188044 4.660908 7.125916 5.841558 6.979947 36 H 7.661237 6.340428 8.715636 7.574482 8.680468 37 H 6.510339 5.573533 7.606829 6.817793 7.743584 38 H 6.875130 5.164609 7.722426 6.240715 7.449136 39 H 8.704189 6.881848 9.575598 7.946616 9.241722 40 H 11.150189 10.190977 12.375736 11.515074 12.545962 41 H 11.133128 9.364068 12.047979 10.426523 11.729428 42 H 9.279999 8.532291 10.409112 9.746190 10.623610 43 H 2.927460 4.311196 4.259348 5.312275 5.292581 44 H 9.751012 8.197549 10.478130 9.043698 10.156621 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877401 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324362 3.300737 0.000000 34 H 9.927308 2.577936 1.778456 0.000000 35 H 8.219182 3.061659 4.289988 4.727911 0.000000 36 H 9.955371 2.501113 4.743220 4.519871 1.775655 37 H 9.049414 2.483801 4.906071 4.855777 1.774296 38 H 8.614384 4.033245 2.566968 3.473979 3.487206 39 H 10.381474 4.310813 4.507700 4.621122 3.491353 40 H 13.895620 4.521080 6.125969 4.662366 6.452079 41 H 12.859531 5.809002 6.569864 6.159161 5.525962 42 H 11.906847 4.727139 3.640897 2.544182 6.712122 43 H 6.626591 5.172264 4.590851 5.263728 5.934408 44 H 11.148282 6.857779 4.779966 5.184239 7.047460 45 H 4.583062 6.842587 5.943766 7.048329 6.647946 46 H 4.597579 5.563230 4.414613 5.917243 3.817491 47 H 2.673750 8.957180 7.721315 9.091398 8.142062 48 H 2.673390 8.041714 6.638677 8.268528 6.066428 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983695 4.822040 0.000000 39 H 3.134749 4.672895 2.394298 0.000000 40 H 4.960371 6.180204 6.006816 4.954214 0.000000 41 H 4.505692 6.274831 4.731282 2.501031 4.303223 42 H 6.195803 7.016226 4.496615 5.224562 4.234972 43 H 6.849168 5.674823 6.556655 8.261318 9.376371 44 H 7.091798 8.242654 3.647722 4.459270 6.724897 45 H 7.970269 6.712424 7.409642 9.223312 11.207304 46 H 5.513764 4.974098 4.243903 5.854390 9.416680 47 H 9.700544 8.515491 8.757870 10.637959 13.290576 48 H 7.821962 7.237286 6.325823 7.910760 11.840353 41 42 43 44 45 41 H 0.000000 42 H 5.989437 0.000000 43 H 10.433081 7.587730 0.000000 44 H 5.408652 4.166922 9.274802 0.000000 45 H 11.589748 9.338250 2.281046 10.236579 0.000000 46 H 8.334826 7.937035 4.777709 7.401987 4.298911 47 H 13.105114 11.247267 4.716002 11.429492 2.459394 48 H 10.352019 10.137748 6.332131 8.997132 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1348529029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0805960012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 264 162. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001054 -0.000001678 -0.000001694 2 9 0.000000758 -0.000001247 0.000000920 3 9 -0.000000637 0.000000870 0.000002775 4 8 -0.000000395 0.000000769 0.000000430 5 7 0.000000654 -0.000000670 0.000002338 6 7 0.000000449 0.000000034 -0.000001405 7 7 -0.000000132 0.000000133 0.000002458 8 7 0.000000363 -0.000000502 0.000003867 9 7 -0.000000739 0.000001316 -0.000003508 10 6 0.000000156 -0.000000135 0.000000699 11 6 0.000000058 0.000000044 -0.000000578 12 6 0.000000530 -0.000000558 0.000001265 13 6 -0.000000262 0.000000302 0.000000901 14 6 -0.000000377 0.000000348 -0.000001385 15 6 0.000000413 -0.000000819 -0.000000632 16 6 -0.000000027 -0.000000469 0.000001743 17 6 -0.000000951 0.000001069 0.000001370 18 6 0.000000141 -0.000000854 -0.000002028 19 6 0.000000377 -0.000000177 0.000002113 20 6 -0.000001103 0.000001322 0.000002146 21 6 0.000000506 -0.000000939 0.000003249 22 6 0.000001348 -0.000001571 -0.000001853 23 6 -0.000000533 0.000000767 0.000001829 24 6 0.000000374 -0.000000222 -0.000002141 25 6 -0.000000481 0.000000313 0.000004142 26 6 0.000000821 -0.000000763 -0.000002773 27 6 -0.000000421 0.000000698 -0.000002322 28 6 0.000000268 -0.000000467 -0.000002969 29 6 -0.000000674 0.000000973 -0.000002092 30 6 -0.000000196 0.000000603 -0.000003069 31 6 -0.000000926 0.000000779 -0.000002961 32 1 0.000000571 -0.000000738 -0.000000615 33 1 0.000000513 -0.000000769 0.000000884 34 1 0.000000956 -0.000001465 0.000001096 35 1 -0.000000675 0.000001130 -0.000001340 36 1 -0.000000571 0.000000887 -0.000000858 37 1 -0.000000272 0.000000426 -0.000002052 38 1 -0.000000634 0.000000860 0.000001346 39 1 -0.000001137 0.000001576 0.000001425 40 1 0.000000403 -0.000000705 0.000002028 41 1 -0.000001506 0.000002004 0.000002290 42 1 0.000000981 -0.000001453 0.000003189 43 1 0.000001615 -0.000002121 -0.000002271 44 1 -0.000000528 0.000000655 0.000004246 45 1 0.000001054 -0.000001456 -0.000003114 46 1 -0.000000600 0.000000955 -0.000001400 47 1 0.000000605 -0.000000749 -0.000003623 48 1 -0.000001192 0.000001694 -0.000002063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000080 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= -2.86D-11 DEPred=-1.47D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00245 0.00295 0.00341 0.00613 Eigenvalues --- 0.00674 0.01023 0.01261 0.01481 0.01531 Eigenvalues --- 0.01814 0.01887 0.01922 0.02047 0.02061 Eigenvalues --- 0.02122 0.02129 0.02165 0.02171 0.02176 Eigenvalues --- 0.02188 0.02197 0.02205 0.02211 0.02223 Eigenvalues --- 0.02244 0.02256 0.02259 0.02276 0.02429 Eigenvalues --- 0.02472 0.02510 0.02747 0.03560 0.04056 Eigenvalues --- 0.04948 0.05077 0.05398 0.05617 0.05657 Eigenvalues --- 0.05682 0.05910 0.06571 0.06704 0.06866 Eigenvalues --- 0.07844 0.08511 0.08621 0.09171 0.12859 Eigenvalues --- 0.14268 0.15219 0.15532 0.15954 0.15989 Eigenvalues --- 0.16000 0.16001 0.16006 0.16009 0.16016 Eigenvalues --- 0.16059 0.16115 0.16187 0.16347 0.17221 Eigenvalues --- 0.17671 0.19342 0.20552 0.21895 0.22130 Eigenvalues --- 0.22562 0.22758 0.23034 0.23857 0.24139 Eigenvalues --- 0.24345 0.24742 0.24917 0.25014 0.25039 Eigenvalues --- 0.25269 0.25601 0.25861 0.26482 0.27762 Eigenvalues --- 0.27915 0.28858 0.30510 0.32157 0.32243 Eigenvalues --- 0.33036 0.33654 0.34205 0.34453 0.34463 Eigenvalues --- 0.34518 0.34656 0.34893 0.35123 0.35342 Eigenvalues --- 0.35358 0.35400 0.35464 0.35530 0.35564 Eigenvalues --- 0.35601 0.35911 0.35992 0.36127 0.36222 Eigenvalues --- 0.37097 0.40946 0.41633 0.42307 0.42662 Eigenvalues --- 0.43214 0.44896 0.45112 0.45614 0.46139 Eigenvalues --- 0.46531 0.46725 0.47130 0.47450 0.47687 Eigenvalues --- 0.48872 0.49178 0.49676 0.49819 0.52101 Eigenvalues --- 0.52787 0.53829 0.55200 0.56364 0.61412 Eigenvalues --- 0.63656 0.67052 1.26069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.98042062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51465771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 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0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96805 0.00000 0.00000 0.00007 0.00007 -2.96798 D90 0.17557 0.00000 0.00000 0.00007 0.00007 0.17564 D91 0.18805 0.00000 0.00000 0.00007 0.00007 0.18813 D92 -2.95152 0.00000 0.00000 0.00007 0.00007 -2.95144 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.437872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632389 2.627217 2 9 0 -3.562712 -1.019379 1.751034 3 9 0 -6.953513 -0.906458 -1.481371 4 8 0 -0.769921 0.276113 -1.203131 5 7 0 -2.139441 1.986227 0.764300 6 7 0 1.556493 -1.068167 0.257568 7 7 0 -1.855708 2.696808 -0.348960 8 7 0 -3.727001 3.486217 0.631589 9 7 0 8.614118 0.926885 -1.746290 10 6 0 -1.497959 -0.215966 -0.101470 11 6 0 -0.872973 -1.582255 0.305330 12 6 0 -1.382464 0.793794 1.068535 13 6 0 -2.971775 -0.418666 -0.466348 14 6 0 -0.802248 -2.536030 -0.888544 15 6 0 0.489478 -1.405538 0.914394 16 6 0 -3.934362 -0.804107 0.467469 17 6 0 -3.417758 -0.207630 -1.772129 18 6 0 2.656130 -0.963923 1.077846 19 6 0 -5.274465 -0.974708 0.158366 20 6 0 -4.752266 -0.367612 -2.134336 21 6 0 -3.261626 2.458906 1.325441 22 6 0 2.412124 -1.233199 2.402277 23 6 0 -5.660253 -0.748764 -1.156393 24 6 0 3.943306 -0.572076 0.491434 25 6 0 -2.836568 3.584766 -0.383159 26 6 0 5.139770 -0.644789 1.221747 27 6 0 3.983317 -0.109672 -0.833240 28 6 0 6.342745 -0.258807 0.652445 29 6 0 5.180895 0.277468 -1.414416 30 6 0 6.368256 0.205845 -0.671533 31 6 0 7.606029 0.603065 -1.263866 32 1 0 -1.530805 -2.008694 1.069485 33 1 0 -0.332049 1.063927 1.199476 34 1 0 -1.766354 0.383449 2.001117 35 1 0 -0.133951 -2.135075 -1.652018 36 1 0 -1.794049 -2.674808 -1.326882 37 1 0 -0.424297 -3.510986 -0.570030 38 1 0 -0.985775 1.225699 -1.277577 39 1 0 -2.686401 0.084250 -2.517598 40 1 0 -5.988678 -1.270768 0.917970 41 1 0 -5.088648 -0.201836 -3.152049 42 1 0 -3.687824 2.036054 2.224113 43 1 0 3.095440 -1.208821 3.239824 44 1 0 -2.900907 4.328214 -1.165578 45 1 0 5.137322 -1.016808 2.241268 46 1 0 3.057941 -0.056470 -1.396666 47 1 0 7.264301 -0.319397 1.222341 48 1 0 5.204623 0.636930 -2.438224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545428 4.266741 6.301802 0.000000 5 N 4.998355 3.468863 6.048633 2.944633 0.000000 6 N 2.562168 5.332831 8.687363 3.058257 4.821414 7 N 5.869608 4.597161 6.344564 2.787168 1.350844 8 N 7.094669 4.645487 5.845560 4.734478 2.188133 9 N 9.345172 12.817738 15.677451 9.422245 11.093435 10 C 3.815715 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593723 2.916656 6.358417 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952747 4.109472 6.391010 2.829869 4.997078 15 C 1.749150 4.155639 7.834979 2.982943 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255418 9.944754 4.298648 5.639078 19 C 6.554954 2.338523 2.347892 4.869204 4.354615 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884162 3.517136 5.730087 4.167355 1.340747 22 C 1.712500 6.014025 10.144192 5.040079 5.810715 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079910 6.604482 25 C 7.016495 5.126424 6.190832 3.986298 2.087577 26 C 4.702662 8.726606 12.394467 6.453878 7.753606 27 C 4.966882 8.027988 10.984953 4.783191 6.665815 28 C 6.077045 9.995171 13.481954 7.370163 8.774974 29 C 6.285574 9.388959 12.192212 5.954566 7.826493 30 C 6.759458 10.295345 13.392632 7.158289 8.809783 31 C 8.183989 11.681726 14.639202 8.382548 10.049915 32 H 2.797387 2.360487 6.093239 3.311205 4.052527 33 H 3.241241 3.883499 7.410340 2.566107 2.075254 34 H 3.293704 2.292896 6.379514 3.357322 2.058593 35 H 4.400839 4.958018 6.931454 2.533730 5.181285 36 H 4.822369 3.916910 5.456281 3.126035 5.120312 37 H 3.893452 4.630884 7.088354 3.855177 5.911134 38 H 5.145000 4.566560 6.340467 0.976652 2.465484 39 H 6.427120 4.495236 4.501501 2.331852 3.832433 40 H 6.973147 2.577306 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781128 3.094370 5.749236 4.832965 2.128620 43 H 2.449357 6.825201 11.106870 6.073376 6.613662 44 H 7.958104 6.127101 6.627604 4.578431 3.128764 45 H 4.435178 8.713835 12.651423 6.959242 8.009428 46 H 4.893487 7.393798 10.047829 3.847153 5.987918 47 H 6.780615 10.862490 14.484506 8.413457 9.693093 48 H 7.109491 9.856948 12.293002 6.111532 8.124780 6 7 8 9 10 6 N 0.000000 7 N 5.117229 0.000000 8 N 6.985529 2.255300 0.000000 9 N 7.603009 10.709921 12.826055 0.000000 10 C 3.191369 2.945079 4.383168 10.308522 0.000000 11 C 2.483722 4.438947 5.825918 10.025459 1.556547 12 C 3.572400 2.419651 3.596792 10.386174 1.549796 13 C 4.631535 3.311429 4.126008 11.733783 1.531782 14 C 3.005304 5.365027 6.865307 10.069531 2.546800 15 C 1.297598 4.891340 6.464359 8.861670 2.529223 16 C 5.501207 4.152562 4.298467 12.859293 2.570149 17 C 5.440898 3.591820 4.417918 12.085273 2.544956 18 C 1.375835 5.982760 7.794053 6.859192 4.382543 19 C 6.832318 5.042352 4.745360 14.146961 3.860726 20 C 6.783246 4.579114 4.853196 13.434527 3.840059 21 C 6.065877 2.199277 1.324150 12.361873 3.507354 22 C 2.314976 6.420954 7.943366 7.767966 4.753131 23 C 7.360892 5.196006 4.986923 14.384486 4.326827 24 C 2.449016 6.709727 8.678882 5.391731 5.485045 25 C 6.431121 1.323528 1.353623 11.833878 4.039405 26 C 3.734804 7.910127 9.799649 4.832235 6.781905 27 C 2.828082 6.496543 8.632795 4.832435 5.530929 28 C 4.870236 8.772292 10.743622 3.509834 7.876983 29 C 4.212191 7.516794 9.686734 3.509829 6.824544 30 C 5.063536 8.598984 10.694539 2.592083 7.898116 31 C 6.457915 9.733719 11.846640 1.163544 9.214368 32 H 3.327944 4.925374 5.933724 10.930035 2.141516 33 H 2.999935 2.717626 4.208999 9.419672 2.165626 34 H 4.023489 3.298860 3.917513 11.049551 2.202773 35 H 2.764492 5.292401 7.051510 9.268937 2.819166 36 H 4.039544 5.460256 6.747603 11.021708 2.763188 37 H 3.252047 6.374521 7.830235 10.137615 3.497063 38 H 3.752549 1.945064 4.033506 9.615972 1.929757 39 H 5.199209 3.495497 4.751169 11.358111 2.709281 40 H 7.576726 5.867556 5.275045 15.005652 4.724237 41 H 7.518904 5.168302 5.456348 13.820852 4.711611 42 H 6.403620 3.227065 2.154215 12.974287 3.908380 43 H 3.358867 7.255838 8.682855 7.738112 5.766222 44 H 7.142457 2.102567 2.149697 12.020901 4.873414 45 H 4.093903 8.330828 10.071967 5.636193 7.082141 46 H 2.452421 5.729064 7.918325 5.653346 4.739113 47 H 5.836995 9.733501 11.646475 3.491131 8.862300 48 H 4.845978 7.645679 9.864892 3.491060 7.149298 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827332 4.486851 17 C 3.561090 3.635195 1.395888 3.611517 4.890694 18 C 3.665199 4.404532 5.861327 4.277685 2.217232 19 C 4.445654 4.370775 2.449864 4.851234 5.829257 20 C 4.740912 4.791953 2.440275 4.675112 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401265 22 C 3.912913 4.504050 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183269 6.522171 24 C 4.924596 5.528334 6.982781 5.318058 3.578056 25 C 5.570263 3.465740 4.006579 6.469777 6.135908 26 C 6.154002 6.680759 8.288423 6.583137 4.722120 27 C 5.200808 5.764079 6.971613 5.365809 4.115872 28 C 7.344290 7.807686 9.382831 7.655802 5.970287 29 C 6.562425 7.036286 8.237079 6.632519 5.501387 30 C 7.522431 7.965374 9.363134 7.679915 6.298551 31 C 8.895588 9.288137 10.656918 8.982979 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745508 1.088790 2.860911 4.219360 3.077373 35 H 2.164018 4.187896 3.522090 1.090998 2.739956 36 H 2.169371 4.235402 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733388 38 H 3.225357 2.418294 2.703003 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615207 4.907571 40 H 5.161665 5.049979 3.426969 5.635906 6.479559 41 H 5.624139 5.704420 3.426537 5.380069 7.007164 42 H 4.969635 2.862385 3.711732 6.238519 5.568641 43 H 4.949648 5.364382 7.153401 5.830684 3.498193 44 H 6.419480 4.448488 4.798626 7.183241 6.978317 45 H 6.339656 6.867401 8.570088 6.883477 4.849140 46 H 4.547186 5.149501 6.111804 4.616001 3.709175 47 H 8.285587 8.719484 10.374910 8.627775 6.868242 48 H 7.027735 7.464026 8.476796 6.967904 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620626 6.751774 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440340 4.090199 6.840826 4.147685 4.709699 22 C 6.648721 7.243271 1.373378 8.011592 8.524000 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881122 7.709851 1.467735 9.232571 9.085673 25 C 4.603361 4.080355 7.279756 5.198596 4.728406 26 C 9.106821 9.076656 2.508191 10.473582 10.449521 27 C 8.053802 7.461033 2.478592 9.350834 8.835711 28 C 10.293226 10.057266 3.777470 11.649729 11.440160 29 C 9.370124 8.619751 3.758571 10.646884 9.980085 30 C 10.414474 9.856386 4.267149 11.731811 11.230968 31 C 11.754076 11.065236 5.695662 13.054472 12.426882 32 H 2.755094 3.857356 4.315327 3.989268 4.830677 33 H 4.123354 4.468657 3.613335 5.446781 5.718560 34 H 2.909060 4.160998 4.714468 4.188934 5.155748 35 H 4.550476 3.809575 4.075329 5.572147 4.968439 36 H 3.361571 2.986912 5.339845 4.148445 3.837471 37 H 4.552379 4.617143 4.323431 5.521539 5.573075 38 H 3.982395 2.865930 4.858594 5.029571 4.178412 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651729 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348595 4.590970 7.110523 3.981134 5.089865 43 H 7.567553 8.279119 2.219711 8.922192 9.548598 44 H 5.484122 4.605314 7.995019 5.958824 5.139728 45 H 9.245922 9.484278 2.740924 10.618172 10.833805 46 H 7.275044 6.488335 2.666108 8.525859 7.851133 47 H 11.234537 11.094400 4.655269 12.600878 12.476677 48 H 9.697459 8.689213 4.628206 10.915629 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711906 8.835275 0.000000 24 C 7.860882 2.536321 9.745507 0.000000 25 C 2.089868 7.649850 5.229777 8.000684 0.000000 26 C 8.956959 3.029840 11.059243 1.403627 9.169887 27 C 7.984152 3.768226 9.670125 1.403630 7.769317 28 C 10.004140 4.411477 12.148412 2.425153 10.005264 29 C 9.140112 4.951298 10.892668 2.426028 8.733924 30 C 10.089539 5.212498 12.076067 2.799648 9.809641 31 C 11.324954 6.617335 13.335413 4.228187 10.895597 32 H 4.797989 4.233724 4.857397 5.688929 5.924694 33 H 3.247191 3.775448 6.101289 4.632116 3.889984 34 H 2.645731 4.498239 5.139478 5.982674 4.132622 35 H 6.304940 4.871671 5.719049 4.864297 6.452188 36 H 5.961847 5.803168 4.322759 6.375344 6.415586 37 H 6.876252 4.697681 5.948859 5.370276 7.496911 38 H 3.670967 5.579715 5.075818 5.536898 3.128996 39 H 4.553989 7.206650 3.374994 7.310134 4.102682 40 H 4.638244 8.531005 2.164101 9.965662 5.933376 41 H 5.519554 9.390198 2.146743 9.746191 5.203554 42 H 1.080768 6.923086 4.803489 8.248555 3.149764 43 H 7.584812 1.081203 9.808187 2.945840 8.443530 44 H 3.135220 8.478632 5.778389 8.579148 1.081219 45 H 9.135735 2.738513 11.322702 2.164574 9.573141 46 H 7.326247 4.029111 8.748938 2.148172 7.002216 47 H 10.886906 5.076505 13.148643 3.409850 10.947496 48 H 9.442571 5.892867 11.027637 3.411086 8.807599 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810286 6.134508 8.076436 7.512871 8.386328 33 H 5.732453 4.912399 6.826547 6.151708 7.009356 34 H 7.025613 6.429266 8.245537 7.742181 8.564256 35 H 6.188022 4.660960 7.125905 5.841610 6.979968 36 H 7.661223 6.340471 8.715631 7.574526 8.680488 37 H 6.510330 5.573623 7.606837 6.817885 7.743637 38 H 6.875147 5.164546 7.722432 6.240648 7.449105 39 H 8.704204 6.881847 9.575612 7.946616 9.241729 40 H 11.150178 10.190955 12.375724 11.515052 12.545944 41 H 11.133141 9.364076 12.047994 10.426534 11.729442 42 H 9.279982 8.532171 10.409074 9.746060 10.623519 43 H 2.927465 4.311184 4.259348 5.312262 5.292572 44 H 9.751029 8.197428 10.478123 9.043561 10.156544 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324274 3.300745 0.000000 34 H 9.927231 2.577940 1.778457 0.000000 35 H 8.219207 3.061658 4.289974 4.727907 0.000000 36 H 9.955395 2.501116 4.743214 4.519877 1.775655 37 H 9.049473 2.483797 4.906067 4.855774 1.774296 38 H 8.614346 4.033245 2.566968 3.473978 3.487207 39 H 10.381481 4.310799 4.507703 4.621125 3.491366 40 H 13.895600 4.521075 6.125969 4.662367 6.452107 41 H 12.859546 5.808988 6.569868 6.159166 5.525987 42 H 11.906744 4.727143 3.640897 2.544184 6.712132 43 H 6.626580 5.172263 4.590870 5.263721 5.934394 44 H 11.148188 6.857776 4.779966 5.184239 7.047466 45 H 4.583063 6.842575 5.943805 7.048343 6.647896 46 H 4.597579 5.563243 4.414440 5.917117 3.817588 47 H 2.673750 8.957174 7.721311 9.091381 8.142036 48 H 2.673390 8.041725 6.638519 8.268405 6.066507 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822039 0.000000 39 H 3.134725 4.672886 2.394303 0.000000 40 H 4.960403 6.180214 6.006814 4.954214 0.000000 41 H 4.505686 6.274827 4.731286 2.501032 4.303223 42 H 6.195819 7.016230 4.496618 5.224577 4.234975 43 H 6.849163 5.674813 6.556685 8.261334 9.376355 44 H 7.091789 8.242652 3.647721 4.459282 6.724887 45 H 7.970230 6.712371 7.409685 9.223329 11.207296 46 H 5.513835 4.974233 4.243793 5.854380 9.416654 47 H 9.700526 8.515478 8.757892 10.637977 13.290568 48 H 7.822027 7.237410 6.325724 7.910754 11.840327 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433090 7.587724 0.000000 44 H 5.408662 4.166922 9.274832 0.000000 45 H 11.589759 9.338279 2.281067 10.236649 0.000000 46 H 8.334831 7.936878 4.777694 7.401805 4.298911 47 H 13.105130 11.247254 4.716006 11.429518 2.459397 48 H 10.352029 10.137581 6.332115 8.996935 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359272384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816703226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001271 -0.000001720 -0.000001325 2 9 0.000000881 -0.000001236 0.000001088 3 9 -0.000000529 0.000000895 0.000002761 4 8 -0.000000592 0.000000751 0.000000731 5 7 0.000000489 -0.000000614 0.000002200 6 7 0.000000084 -0.000000147 -0.000001407 7 7 -0.000000266 0.000000186 0.000002725 8 7 0.000000191 -0.000000573 0.000004113 9 7 -0.000000801 0.000001251 -0.000003458 10 6 0.000000066 0.000000150 0.000000439 11 6 0.000000180 -0.000000263 -0.000000540 12 6 0.000000460 -0.000000721 0.000001259 13 6 -0.000000194 0.000000245 0.000001249 14 6 -0.000000365 0.000000583 -0.000001332 15 6 0.000000455 -0.000000640 -0.000001263 16 6 0.000000178 -0.000000346 0.000001284 17 6 -0.000000888 0.000001106 0.000001444 18 6 0.000000595 -0.000000720 -0.000001856 19 6 0.000000191 -0.000000194 0.000001943 20 6 -0.000000905 0.000001363 0.000002050 21 6 0.000000474 -0.000000773 0.000003247 22 6 0.000001171 -0.000001558 -0.000001994 23 6 -0.000000770 0.000000654 0.000002134 24 6 0.000000230 -0.000000277 -0.000002178 25 6 -0.000000082 0.000000204 0.000003773 26 6 0.000000541 -0.000000761 -0.000002812 27 6 -0.000000354 0.000000576 -0.000001970 28 6 0.000000356 -0.000000374 -0.000003049 29 6 -0.000000775 0.000000969 -0.000002295 30 6 -0.000000335 0.000000514 -0.000002862 31 6 -0.000000541 0.000000926 -0.000003172 32 1 0.000000554 -0.000000743 -0.000000596 33 1 0.000000576 -0.000000834 0.000000896 34 1 0.000000971 -0.000001355 0.000001117 35 1 -0.000000757 0.000001060 -0.000001312 36 1 -0.000000590 0.000000850 -0.000000887 37 1 -0.000000224 0.000000358 -0.000002079 38 1 -0.000000637 0.000000809 0.000001281 39 1 -0.000001178 0.000001628 0.000001352 40 1 0.000000435 -0.000000700 0.000002004 41 1 -0.000001488 0.000002010 0.000002300 42 1 0.000001056 -0.000001571 0.000003129 43 1 0.000001537 -0.000002138 -0.000002216 44 1 -0.000000594 0.000000713 0.000004271 45 1 0.000001098 -0.000001409 -0.000003095 46 1 -0.000000647 0.000000934 -0.000001443 47 1 0.000000601 -0.000000727 -0.000003628 48 1 -0.000001134 0.000001660 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000032 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 2.18D-11 DEPred=-3.44D-11 R=-6.35D-01 Trust test=-6.35D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00199 0.00319 0.00371 0.00602 Eigenvalues --- 0.00676 0.01027 0.01231 0.01478 0.01534 Eigenvalues --- 0.01817 0.01891 0.01922 0.02045 0.02061 Eigenvalues --- 0.02122 0.02129 0.02167 0.02171 0.02172 Eigenvalues --- 0.02189 0.02197 0.02204 0.02213 0.02223 Eigenvalues --- 0.02244 0.02256 0.02259 0.02278 0.02436 Eigenvalues --- 0.02477 0.02510 0.02746 0.03522 0.04070 Eigenvalues --- 0.04952 0.05173 0.05387 0.05619 0.05659 Eigenvalues --- 0.05683 0.05905 0.06585 0.06709 0.06879 Eigenvalues --- 0.07884 0.08513 0.08631 0.09172 0.12890 Eigenvalues --- 0.14493 0.15232 0.15569 0.15952 0.15989 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16014 Eigenvalues --- 0.16053 0.16118 0.16179 0.16346 0.17218 Eigenvalues --- 0.17737 0.19629 0.20486 0.21866 0.22142 Eigenvalues --- 0.22544 0.22758 0.23193 0.23909 0.24145 Eigenvalues --- 0.24399 0.24712 0.24926 0.25011 0.25050 Eigenvalues --- 0.25275 0.25617 0.25868 0.26498 0.27809 Eigenvalues --- 0.27957 0.28859 0.30523 0.32085 0.32244 Eigenvalues --- 0.33038 0.33662 0.34210 0.34453 0.34463 Eigenvalues --- 0.34554 0.34651 0.34895 0.35180 0.35343 Eigenvalues --- 0.35358 0.35409 0.35468 0.35532 0.35554 Eigenvalues --- 0.35604 0.35912 0.35972 0.36122 0.36242 Eigenvalues --- 0.37117 0.41045 0.41663 0.42338 0.42806 Eigenvalues --- 0.43222 0.44795 0.45009 0.45581 0.46196 Eigenvalues --- 0.46534 0.46729 0.47138 0.47451 0.47692 Eigenvalues --- 0.48966 0.49180 0.49687 0.49912 0.52107 Eigenvalues --- 0.52891 0.53880 0.55465 0.56396 0.61437 Eigenvalues --- 0.63613 0.67253 1.26174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.05895831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64139 0.35861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 -0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 -0.00000 -0.00000 0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90093 0.00000 -0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 -0.00000 0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 -0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 -0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 -0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 -0.00000 0.00000 -0.00000 1.89643 A35 1.89368 0.00000 -0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12104 0.00000 -0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 0.00000 -0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 0.00000 2.15532 A42 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 0.00000 2.05817 A44 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 -0.00000 0.00000 0.00000 2.11124 A50 2.12340 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 -0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 0.00000 1.92663 A55 2.14140 -0.00000 -0.00000 0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 0.00000 2.06871 A61 2.08500 0.00000 -0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 -0.00000 0.00000 -0.00000 2.07579 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 0.00000 2.10862 A73 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 0.00000 -0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 0.00000 2.08931 A76 2.10122 0.00000 -0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 -0.00000 0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A84 3.14166 0.00000 -0.00000 0.00000 0.00000 3.14166 A85 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D5 -2.85325 -0.00000 -0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76866 -0.00000 -0.00000 -0.00000 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3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 -0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.136684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632372 2.627218 2 9 0 -3.562716 -1.019392 1.751027 3 9 0 -6.953507 -0.906462 -1.481389 4 8 0 -0.769919 0.276130 -1.203120 5 7 0 -2.139454 1.986225 0.764317 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855721 2.696815 -0.348938 8 7 0 -3.727021 3.486208 0.631610 9 7 0 8.614127 0.926850 -1.746305 10 6 0 -1.497960 -0.215959 -0.101465 11 6 0 -0.872971 -1.582249 0.305328 12 6 0 -1.382473 0.793794 1.068547 13 6 0 -2.971773 -0.418662 -0.466349 14 6 0 -0.802243 -2.536017 -0.888551 15 6 0 0.489481 -1.405531 0.914393 16 6 0 -3.934363 -0.804113 0.467462 17 6 0 -3.417753 -0.207619 -1.772131 18 6 0 2.656133 -0.963917 1.077845 19 6 0 -5.274464 -0.974716 0.158353 20 6 0 -4.752259 -0.367604 -2.134344 21 6 0 -3.261643 2.458895 1.325457 22 6 0 2.412124 -1.233185 2.402277 23 6 0 -5.660248 -0.748765 -1.156406 24 6 0 3.943310 -0.572075 0.491431 25 6 0 -2.836585 3.584768 -0.383134 26 6 0 5.139769 -0.644754 1.221757 27 6 0 3.983328 -0.109714 -0.833257 28 6 0 6.342745 -0.258781 0.652452 29 6 0 5.180907 0.277417 -1.414436 30 6 0 6.368263 0.205828 -0.671542 31 6 0 7.606037 0.603038 -1.263878 32 1 0 -1.530801 -2.008694 1.069481 33 1 0 -0.332059 1.063931 1.199493 34 1 0 -1.766363 0.383442 2.001125 35 1 0 -0.133947 -2.135058 -1.652022 36 1 0 -1.794044 -2.674796 -1.326889 37 1 0 -0.424290 -3.510974 -0.570041 38 1 0 -0.985779 1.225715 -1.277563 39 1 0 -2.686395 0.084269 -2.517596 40 1 0 -5.988678 -1.270784 0.917952 41 1 0 -5.088638 -0.201822 -3.152057 42 1 0 -3.687842 2.036035 2.224125 43 1 0 3.095439 -1.208806 3.239825 44 1 0 -2.900925 4.328220 -1.165549 45 1 0 5.137316 -1.016738 2.241290 46 1 0 3.057955 -0.056538 -1.396692 47 1 0 7.264297 -0.319344 1.222357 48 1 0 5.204641 0.636845 -2.438256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545419 4.266741 6.301802 0.000000 5 N 4.998344 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332836 8.687362 3.058258 4.821425 7 N 5.869596 4.597160 6.344562 2.787168 1.350844 8 N 7.094659 4.645484 5.845555 4.734478 2.188133 9 N 9.345173 12.817749 15.677450 9.422251 11.093467 10 C 3.815709 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593713 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109469 6.391006 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255424 9.944755 4.298645 5.639086 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884152 3.517134 5.730084 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040071 5.810713 23 C 7.506173 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624113 11.079010 5.079910 6.604498 25 C 7.016483 5.126422 6.190828 3.986298 2.087577 26 C 4.702662 8.726610 12.394466 6.453872 7.753605 27 C 4.966884 8.028002 10.984955 4.783203 6.665858 28 C 6.077045 9.995176 13.481953 7.370160 8.774979 29 C 6.285576 9.388973 12.192213 5.954577 7.826537 30 C 6.759459 10.295355 13.392631 7.158293 8.809810 31 C 8.183990 11.681737 14.639201 8.382554 10.049945 32 H 2.797388 2.360487 6.093241 3.311205 4.052525 33 H 3.241227 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292897 6.379515 3.357321 2.058593 35 H 4.400843 4.958015 6.931447 2.533732 5.181287 36 H 4.822374 3.916904 5.456274 3.126038 5.120310 37 H 3.893461 4.630881 7.088350 3.855179 5.911133 38 H 5.144990 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832432 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781119 3.094367 5.749234 4.832964 2.128620 43 H 2.449357 6.825205 11.106871 6.073367 6.613658 44 H 7.958091 6.127099 6.627599 4.578431 3.128764 45 H 4.435178 8.713835 12.651423 6.959231 8.009408 46 H 4.893489 7.393816 10.047831 3.847175 5.987980 47 H 6.780615 10.862493 14.484505 8.413450 9.693089 48 H 7.109493 9.856965 12.293003 6.111550 8.124840 6 7 8 9 10 6 N 0.000000 7 N 5.117240 0.000000 8 N 6.985540 2.255300 0.000000 9 N 7.603008 10.709955 12.826096 0.000000 10 C 3.191373 2.945079 4.383167 10.308531 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572411 2.419651 3.596792 10.386198 1.549796 13 C 4.631537 3.311428 4.126005 11.733788 1.531782 14 C 3.005300 5.365028 6.865305 10.069519 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152560 4.298463 12.859300 2.570149 17 C 5.440898 3.591818 4.417915 12.085273 2.544956 18 C 1.375836 5.982766 7.794061 6.859192 4.382544 19 C 6.832320 5.042350 4.745355 14.146966 3.860726 20 C 6.783245 4.579112 4.853192 13.434525 3.840059 21 C 6.065889 2.199277 1.324150 12.361909 3.507354 22 C 2.314976 6.420949 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986919 14.384487 4.326827 24 C 2.449016 6.709741 8.678900 5.391732 5.485049 25 C 6.431131 1.323528 1.353623 11.833917 4.039404 26 C 3.734806 7.910123 9.799647 4.832235 6.781904 27 C 2.828079 6.496588 8.632843 4.832435 5.530942 28 C 4.870237 8.772295 10.743629 3.509834 7.876983 29 C 4.212189 7.516842 9.686787 3.509829 6.824557 30 C 5.063536 8.599011 10.694571 2.592083 7.898123 31 C 6.457914 9.733750 11.846677 1.163544 9.214376 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999950 2.717626 4.209000 9.419701 2.165626 34 H 4.023500 3.298860 3.917513 11.049575 2.202773 35 H 2.764487 5.292403 7.051509 9.268925 2.819166 36 H 4.039540 5.460256 6.747599 11.021696 2.763188 37 H 3.252041 6.374521 7.830233 10.137597 3.497063 38 H 3.752555 1.945065 4.033507 9.615988 1.929756 39 H 5.199207 3.495496 4.751167 11.358109 2.709281 40 H 7.576729 5.867554 5.275041 15.005659 4.724238 41 H 7.518902 5.168300 5.456345 13.820847 4.711611 42 H 6.403631 3.227065 2.154215 12.974322 3.908379 43 H 3.358867 7.255831 8.682852 7.738116 5.766219 44 H 7.142467 2.102567 2.149697 12.020941 4.873413 45 H 4.093907 8.330806 10.071945 5.636192 7.082135 46 H 2.452415 5.729132 7.918394 5.653347 4.739134 47 H 5.836997 9.733494 11.646470 3.491131 8.862298 48 H 4.845975 7.645746 9.864965 3.491060 7.149316 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827328 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404540 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528348 6.982783 5.318053 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154005 6.680758 8.288422 6.583143 4.722122 27 C 5.200805 5.764113 6.971621 5.365789 4.115870 28 C 7.344291 7.807691 9.382831 7.655804 5.970289 29 C 6.562422 7.036321 8.237087 6.632499 5.501385 30 C 7.522430 7.965395 9.363139 7.679906 6.298551 31 C 8.895587 9.288160 10.656923 8.982968 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568644 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339661 6.867387 8.570084 6.883493 4.849144 46 H 4.547180 5.149550 6.111816 4.615967 3.709172 47 H 8.285589 8.719481 10.374908 8.627782 6.868244 48 H 7.027730 7.464071 8.476807 6.967875 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090198 6.840835 4.147682 4.709697 22 C 6.648723 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709850 1.467735 9.232574 9.085672 25 C 4.603358 4.080352 7.279763 5.198592 4.728402 26 C 9.106823 9.076653 2.508191 10.473583 10.449518 27 C 8.053812 7.461036 2.478592 9.350841 8.835712 28 C 10.293228 10.057263 3.777470 11.649731 11.440156 29 C 9.370133 8.619754 3.758572 10.646891 9.980086 30 C 10.414481 9.856386 4.267149 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054477 12.426880 32 H 2.755096 3.857359 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613345 5.446781 5.718559 34 H 2.909060 4.160998 4.714477 4.188935 5.155749 35 H 4.550472 3.809570 4.075327 5.572142 4.968434 36 H 3.361565 2.986910 5.339843 4.148438 3.837467 37 H 4.552376 4.617141 4.323428 5.521535 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590969 7.110533 3.981131 5.089863 43 H 7.567555 8.279116 2.219712 8.922194 9.548596 44 H 5.484119 4.605311 7.995025 5.958820 5.139724 45 H 9.245920 9.484273 2.740924 10.618171 10.833801 46 H 7.275057 6.488342 2.666108 8.525868 7.851136 47 H 11.234538 11.094396 4.655269 12.600878 12.476673 48 H 9.697471 8.689218 4.628206 10.915638 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835275 0.000000 24 C 7.860899 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229774 8.000700 0.000000 26 C 8.956959 3.029839 11.059243 1.403628 9.169883 27 C 7.984197 3.768229 9.670128 1.403630 7.769365 28 C 10.004147 4.411477 12.148411 2.425153 10.005269 29 C 9.140160 4.951301 10.892671 2.426028 8.733977 30 C 10.089569 5.212499 12.076068 2.799649 9.809671 31 C 11.324987 6.617336 13.335414 4.228188 10.895632 32 H 4.797987 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632133 3.889984 34 H 2.645731 4.498240 5.139478 5.982689 4.132621 35 H 6.304940 4.871673 5.719043 4.864291 6.452189 36 H 5.961843 5.803170 4.322754 6.375340 6.415584 37 H 6.876250 4.697685 5.948856 5.370268 7.496910 38 H 3.670967 5.579709 5.075817 5.536904 3.128997 39 H 4.553989 7.206645 3.374994 7.310132 4.102680 40 H 4.638242 8.531009 2.164101 9.965667 5.933372 41 H 5.519552 9.390195 2.146743 9.746188 5.203551 42 H 1.080768 6.923086 4.803487 8.248572 3.149764 43 H 7.584810 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478626 5.778384 8.579163 1.081218 45 H 9.135715 2.738510 11.322701 2.164574 9.573117 46 H 7.326310 4.029114 8.748942 2.148171 7.002287 47 H 10.886902 5.076504 13.148642 3.409850 10.947489 48 H 9.442635 5.892870 11.027641 3.411086 8.807672 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732452 4.912442 6.826553 6.151750 7.009382 34 H 7.025615 6.429298 8.245544 7.742214 8.564277 35 H 6.188028 4.660938 7.125907 5.841588 6.979958 36 H 7.661229 6.340453 8.715632 7.574508 8.680479 37 H 6.510338 5.573593 7.606839 6.817855 7.743622 38 H 6.875142 5.164571 7.722431 6.240674 7.449117 39 H 8.704198 6.881848 9.575607 7.946616 9.241727 40 H 11.150181 10.190963 12.375728 11.515060 12.545950 41 H 11.133137 9.364074 12.047989 10.426531 11.729437 42 H 9.279982 8.532213 10.409082 9.746105 10.623548 43 H 2.927463 4.311189 4.259347 5.312268 5.292575 44 H 9.751024 8.197477 10.478127 9.043615 10.156575 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324302 3.300744 0.000000 34 H 9.927254 2.577938 1.778457 0.000000 35 H 8.219196 3.061658 4.289979 4.727908 0.000000 36 H 9.955385 2.501116 4.743215 4.519875 1.775655 37 H 9.049456 2.483797 4.906069 4.855773 1.774296 38 H 8.614361 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310801 4.507703 4.621126 3.491363 40 H 13.895607 4.521077 6.125969 4.662368 6.452102 41 H 12.859541 5.808990 6.569867 6.159166 5.525981 42 H 11.906777 4.727140 3.640897 2.544184 6.712131 43 H 6.626584 5.172264 4.590865 5.263721 5.934395 44 H 11.148225 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842580 5.943787 7.048331 6.647912 46 H 4.597579 5.563237 4.414502 5.917161 3.817549 47 H 2.673750 8.957177 7.721308 9.091381 8.142044 48 H 2.673390 8.041721 6.638574 8.268447 6.066475 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672885 2.394301 0.000000 40 H 4.960395 6.180210 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195813 7.016227 4.496618 5.224577 4.234972 43 H 6.849164 5.674817 6.556678 8.261328 9.376360 44 H 7.091788 8.242652 3.647722 4.459280 6.724882 45 H 7.970246 6.712396 7.409670 9.223322 11.207298 46 H 5.513805 4.974184 4.243836 5.854384 9.416664 47 H 9.700533 8.515489 8.757885 10.637970 13.290570 48 H 7.822000 7.237367 6.325762 7.910757 11.840337 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433086 7.587723 0.000000 44 H 5.408658 4.166922 9.274825 0.000000 45 H 11.589755 9.338262 2.281058 10.236623 0.000000 46 H 8.334830 7.936936 4.777700 7.401877 4.298911 47 H 13.105125 11.247252 4.716004 11.429509 2.459396 48 H 10.352027 10.137641 6.332122 8.997012 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356630109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814060883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3018 2447. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2490 989. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001310 -0.000001750 -0.000001395 2 9 0.000000854 -0.000001219 0.000001058 3 9 -0.000000720 0.000000876 0.000002705 4 8 -0.000000571 0.000000785 0.000000588 5 7 0.000000272 -0.000000498 0.000002359 6 7 0.000000142 -0.000000165 -0.000001450 7 7 -0.000000203 0.000000138 0.000002779 8 7 0.000000231 -0.000000460 0.000004139 9 7 -0.000000813 0.000001258 -0.000003442 10 6 -0.000000109 0.000000021 0.000000596 11 6 0.000000146 -0.000000219 -0.000000629 12 6 0.000000492 -0.000000700 0.000001201 13 6 -0.000000250 0.000000237 0.000001157 14 6 -0.000000387 0.000000568 -0.000001266 15 6 0.000000463 -0.000000614 -0.000001139 16 6 0.000000272 -0.000000346 0.000001226 17 6 -0.000000752 0.000001106 0.000001620 18 6 0.000000515 -0.000000705 -0.000001824 19 6 0.000000107 -0.000000181 0.000001876 20 6 -0.000001009 0.000001340 0.000002013 21 6 0.000000725 -0.000001027 0.000003200 22 6 0.000001144 -0.000001582 -0.000001915 23 6 -0.000000492 0.000000673 0.000002286 24 6 0.000000246 -0.000000293 -0.000002228 25 6 -0.000000188 0.000000227 0.000003666 26 6 0.000000652 -0.000000760 -0.000002830 27 6 -0.000000361 0.000000610 -0.000001965 28 6 0.000000333 -0.000000332 -0.000003266 29 6 -0.000000564 0.000000994 -0.000002189 30 6 -0.000000270 0.000000520 -0.000002857 31 6 -0.000000748 0.000000867 -0.000003105 32 1 0.000000556 -0.000000744 -0.000000578 33 1 0.000000564 -0.000000815 0.000000896 34 1 0.000000962 -0.000001355 0.000001108 35 1 -0.000000746 0.000001077 -0.000001322 36 1 -0.000000576 0.000000841 -0.000000892 37 1 -0.000000211 0.000000350 -0.000002099 38 1 -0.000000597 0.000000815 0.000001293 39 1 -0.000001194 0.000001617 0.000001346 40 1 0.000000462 -0.000000694 0.000002016 41 1 -0.000001486 0.000002011 0.000002287 42 1 0.000001040 -0.000001516 0.000003101 43 1 0.000001553 -0.000002122 -0.000002244 44 1 -0.000000605 0.000000734 0.000004263 45 1 0.000001078 -0.000001450 -0.000003067 46 1 -0.000000667 0.000000956 -0.000001457 47 1 0.000000569 -0.000000747 -0.000003624 48 1 -0.000001168 0.000001669 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004263 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000024 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= -7.73D-11 DEPred=-1.14D-11 R= 6.80D+00 Trust test= 6.80D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00234 0.00303 0.00341 0.00611 Eigenvalues --- 0.00673 0.01019 0.01256 0.01484 0.01532 Eigenvalues --- 0.01815 0.01891 0.01924 0.02046 0.02062 Eigenvalues --- 0.02122 0.02129 0.02166 0.02171 0.02175 Eigenvalues --- 0.02188 0.02197 0.02205 0.02212 0.02223 Eigenvalues --- 0.02244 0.02256 0.02260 0.02278 0.02435 Eigenvalues --- 0.02471 0.02510 0.02754 0.03563 0.04059 Eigenvalues --- 0.04950 0.05106 0.05398 0.05619 0.05657 Eigenvalues --- 0.05682 0.05912 0.06575 0.06704 0.06864 Eigenvalues --- 0.07851 0.08527 0.08647 0.09169 0.12862 Eigenvalues --- 0.14335 0.15185 0.15502 0.15954 0.15989 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16020 Eigenvalues --- 0.16056 0.16118 0.16182 0.16346 0.17228 Eigenvalues --- 0.17717 0.19447 0.20576 0.21852 0.22128 Eigenvalues --- 0.22557 0.22755 0.23067 0.23859 0.24135 Eigenvalues --- 0.24367 0.24718 0.24914 0.25014 0.25042 Eigenvalues --- 0.25296 0.25596 0.25866 0.26468 0.27802 Eigenvalues --- 0.27892 0.28845 0.30507 0.32151 0.32243 Eigenvalues --- 0.33016 0.33671 0.34199 0.34452 0.34464 Eigenvalues --- 0.34540 0.34654 0.34904 0.35132 0.35342 Eigenvalues --- 0.35359 0.35397 0.35470 0.35533 0.35572 Eigenvalues --- 0.35604 0.35913 0.35995 0.36120 0.36223 Eigenvalues --- 0.37133 0.40984 0.41656 0.42322 0.42787 Eigenvalues --- 0.43280 0.44893 0.44971 0.45569 0.46171 Eigenvalues --- 0.46539 0.46632 0.47104 0.47452 0.47694 Eigenvalues --- 0.48873 0.49202 0.49718 0.49842 0.52124 Eigenvalues --- 0.52784 0.53817 0.55254 0.56374 0.61401 Eigenvalues --- 0.63622 0.67066 1.26092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.65384257D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62754579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.450265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632384 2.627219 2 9 0 -3.562713 -1.019380 1.751034 3 9 0 -6.953511 -0.906462 -1.481375 4 8 0 -0.769920 0.276117 -1.203129 5 7 0 -2.139444 1.986228 0.764303 6 7 0 1.556494 -1.068166 0.257569 7 7 0 -1.855711 2.696809 -0.348958 8 7 0 -3.727005 3.486216 0.631591 9 7 0 8.614119 0.926878 -1.746293 10 6 0 -1.497959 -0.215964 -0.101468 11 6 0 -0.872973 -1.582253 0.305331 12 6 0 -1.382467 0.793796 1.068537 13 6 0 -2.971774 -0.418665 -0.466348 14 6 0 -0.802247 -2.536027 -0.888543 15 6 0 0.489479 -1.405535 0.914395 16 6 0 -3.934363 -0.804108 0.467468 17 6 0 -3.417756 -0.207630 -1.772130 18 6 0 2.656131 -0.963922 1.077846 19 6 0 -5.274465 -0.974710 0.158363 20 6 0 -4.752264 -0.367614 -2.134339 21 6 0 -3.261629 2.458905 1.325443 22 6 0 2.412124 -1.233195 2.402277 23 6 0 -5.660252 -0.748766 -1.156396 24 6 0 3.943307 -0.572075 0.491433 25 6 0 -2.836572 3.584767 -0.383156 26 6 0 5.139771 -0.644789 1.221746 27 6 0 3.983318 -0.109673 -0.833241 28 6 0 6.342746 -0.258810 0.652444 29 6 0 5.180896 0.277466 -1.414417 30 6 0 6.368257 0.205842 -0.671535 31 6 0 7.606030 0.603059 -1.263868 32 1 0 -1.530804 -2.008693 1.069486 33 1 0 -0.332052 1.063930 1.199479 34 1 0 -1.766356 0.383450 2.001119 35 1 0 -0.133950 -2.135073 -1.652017 36 1 0 -1.794049 -2.674806 -1.326882 37 1 0 -0.424297 -3.510983 -0.570029 38 1 0 -0.985776 1.225702 -1.277575 39 1 0 -2.686399 0.084251 -2.517598 40 1 0 -5.988678 -1.270771 0.917966 41 1 0 -5.088645 -0.201838 -3.152052 42 1 0 -3.687827 2.036052 2.224114 43 1 0 3.095441 -1.208818 3.239825 44 1 0 -2.900911 4.328215 -1.165575 45 1 0 5.137324 -1.016809 2.241267 46 1 0 3.057941 -0.056469 -1.396666 47 1 0 7.264302 -0.319400 1.222339 48 1 0 5.204625 0.636927 -2.438225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545427 4.266741 6.301802 0.000000 5 N 4.998354 3.468863 6.048633 2.944633 0.000000 6 N 2.562168 5.332832 8.687362 3.058257 4.821417 7 N 5.869606 4.597160 6.344565 2.787168 1.350844 8 N 7.094668 4.645486 5.845562 4.734479 2.188133 9 N 9.345172 12.817740 15.677450 9.422246 11.093441 10 C 3.815714 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593722 2.916656 6.358417 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109472 6.391008 2.829869 4.997077 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298647 5.639081 19 C 6.554955 2.338523 2.347892 4.869204 4.354615 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884162 3.517136 5.730088 4.167356 1.340747 22 C 1.712500 6.014027 10.144193 5.040078 5.810716 23 C 7.506173 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624108 11.079009 5.079910 6.604486 25 C 7.016494 5.126423 6.190833 3.986298 2.087577 26 C 4.702662 8.726608 12.394467 6.453878 7.753611 27 C 4.966882 8.027990 10.984952 4.783192 6.665820 28 C 6.077045 9.995173 13.481954 7.370164 8.774979 29 C 6.285574 9.388961 12.192211 5.954566 7.826498 30 C 6.759458 10.295347 13.392631 7.158289 8.809789 31 C 8.183989 11.681728 14.639201 8.382549 10.049921 32 H 2.797387 2.360488 6.093239 3.311205 4.052526 33 H 3.241239 3.883499 7.410341 2.566106 2.075254 34 H 3.293704 2.292896 6.379516 3.357321 2.058593 35 H 4.400839 4.958018 6.931451 2.533731 5.181286 36 H 4.822370 3.916909 5.456277 3.126035 5.120311 37 H 3.893453 4.630883 7.088351 3.855178 5.911134 38 H 5.144999 4.566560 6.340466 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832434 40 H 6.973148 2.577306 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368729 42 H 5.781127 3.094369 5.749238 4.832965 2.128620 43 H 2.449357 6.825203 11.106871 6.073374 6.613663 44 H 7.958102 6.127100 6.627604 4.578431 3.128764 45 H 4.435178 8.713838 12.651424 6.959242 8.009432 46 H 4.893487 7.393800 10.047828 3.847154 5.987922 47 H 6.780615 10.862493 14.484506 8.413457 9.693099 48 H 7.109491 9.856949 12.293001 6.111533 8.124786 6 7 8 9 10 6 N 0.000000 7 N 5.117231 0.000000 8 N 6.985532 2.255300 0.000000 9 N 7.603009 10.709928 12.826063 0.000000 10 C 3.191369 2.945079 4.383168 10.308524 0.000000 11 C 2.483722 4.438946 5.825919 10.025459 1.556547 12 C 3.572402 2.419651 3.596792 10.386179 1.549796 13 C 4.631535 3.311429 4.126008 11.733784 1.531782 14 C 3.005303 5.365027 6.865306 10.069529 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152561 4.298466 12.859294 2.570149 17 C 5.440897 3.591821 4.417919 12.085272 2.544956 18 C 1.375836 5.982762 7.794055 6.859192 4.382544 19 C 6.832318 5.042351 4.745360 14.146962 3.860726 20 C 6.783245 4.579115 4.853198 13.434526 3.840059 21 C 6.065880 2.199277 1.324150 12.361880 3.507354 22 C 2.314976 6.420954 7.943368 7.767966 4.753131 23 C 7.360892 5.196006 4.986925 14.384486 4.326827 24 C 2.449016 6.709730 8.678886 5.391731 5.485046 25 C 6.431123 1.323528 1.353623 11.833885 4.039405 26 C 3.734804 7.910131 9.799654 4.832235 6.781906 27 C 2.828082 6.496548 8.632800 4.832435 5.530930 28 C 4.870236 8.772297 10.743628 3.509833 7.876984 29 C 4.212191 7.516799 9.686740 3.509829 6.824545 30 C 5.063536 8.598990 10.694546 2.592083 7.898117 31 C 6.457914 9.733725 11.846647 1.163544 9.214369 32 H 3.327944 4.925373 5.933724 10.930035 2.141516 33 H 2.999939 2.717626 4.208999 9.419678 2.165626 34 H 4.023492 3.298860 3.917513 11.049556 2.202773 35 H 2.764490 5.292401 7.051510 9.268935 2.819166 36 H 4.039543 5.460255 6.747602 11.021705 2.763188 37 H 3.252047 6.374520 7.830235 10.137612 3.497063 38 H 3.752550 1.945064 4.033507 9.615976 1.929757 39 H 5.199207 3.495498 4.751171 11.358110 2.709281 40 H 7.576727 5.867555 5.275045 15.005653 4.724238 41 H 7.518903 5.168303 5.456351 13.820850 4.711611 42 H 6.403622 3.227065 2.154215 12.974293 3.908380 43 H 3.358867 7.255838 8.682856 7.738112 5.766222 44 H 7.142459 2.102567 2.149697 12.020909 4.873414 45 H 4.093903 8.330832 10.071972 5.636192 7.082142 46 H 2.452421 5.729068 7.918330 5.653346 4.739114 47 H 5.836995 9.733506 11.646482 3.491130 8.862302 48 H 4.845978 7.645685 9.864899 3.491060 7.149300 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827331 4.486851 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665199 4.404535 5.861327 4.277684 2.217232 19 C 4.445654 4.370776 2.449864 4.851232 5.829257 20 C 4.740911 4.791953 2.440275 4.675110 6.152066 21 C 4.803880 2.523855 3.402197 5.991631 5.401266 22 C 3.912913 4.504051 6.154579 4.781115 2.437224 23 C 5.074385 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528338 6.982781 5.318057 3.578056 25 C 5.570263 3.465740 4.006579 6.469777 6.135908 26 C 6.154002 6.680762 8.288424 6.583136 4.722120 27 C 5.200808 5.764083 6.971614 5.365807 4.115872 28 C 7.344290 7.807690 9.382832 7.655801 5.970288 29 C 6.562425 7.036291 8.237079 6.632518 5.501387 30 C 7.522431 7.965379 9.363135 7.679913 6.298551 31 C 8.895587 9.288142 10.656919 8.982977 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188151 2.618099 34 H 2.745509 1.088790 2.860912 4.219360 3.077374 35 H 2.164018 4.187897 3.522089 1.090998 2.739956 36 H 2.169371 4.235402 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746289 3.881245 2.131195 3.615205 4.907570 40 H 5.161665 5.049979 3.426969 5.635904 6.479560 41 H 5.624138 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711732 6.238519 5.568642 43 H 4.949647 5.364383 7.153401 5.830684 3.498193 44 H 6.419480 4.448488 4.798626 7.183241 6.978317 45 H 6.339656 6.867405 8.570089 6.883476 4.849140 46 H 4.547186 5.149505 6.111804 4.615999 3.709175 47 H 8.285587 8.719488 10.374911 8.627774 6.868242 48 H 7.027735 7.464031 8.476796 6.967902 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440340 4.090201 6.840829 4.147685 4.709701 22 C 6.648722 7.243271 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232571 9.085672 25 C 4.603361 4.080356 7.279758 5.198596 4.728407 26 C 9.106823 9.076656 2.508191 10.473583 10.449521 27 C 8.053803 7.461033 2.478592 9.350835 8.835710 28 C 10.293227 10.057265 3.777470 11.649730 11.440159 29 C 9.370125 8.619751 3.758571 10.646885 9.980084 30 C 10.414475 9.856385 4.267149 11.731812 11.230967 31 C 11.754077 11.065235 5.695662 13.054473 12.426880 32 H 2.755094 3.857356 4.315327 3.989268 4.830676 33 H 4.123354 4.468657 3.613338 5.446781 5.718560 34 H 2.909060 4.160998 4.714471 4.188935 5.155749 35 H 4.550475 3.809573 4.075328 5.572146 4.968437 36 H 3.361569 2.986909 5.339844 4.148442 3.837468 37 H 4.552377 4.617140 4.323431 5.521536 5.573072 38 H 3.982394 2.865929 4.858596 5.029571 4.178412 39 H 3.355177 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348596 4.590971 7.110526 3.981135 5.089867 43 H 7.567555 8.279118 2.219711 8.922193 9.548598 44 H 5.484121 4.605315 7.995021 5.958824 5.139729 45 H 9.245923 9.484277 2.740924 10.618173 10.833804 46 H 7.275045 6.488334 2.666108 8.525859 7.851132 47 H 11.234539 11.094400 4.655269 12.600879 12.476677 48 H 9.697460 8.689212 4.628206 10.915629 10.012046 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711907 8.835275 0.000000 24 C 7.860886 2.536321 9.745507 0.000000 25 C 2.089868 7.649851 5.229778 8.000688 0.000000 26 C 8.956964 3.029840 11.059244 1.403627 9.169891 27 C 7.984157 3.768226 9.670124 1.403630 7.769322 28 C 10.004146 4.411477 12.148412 2.425153 10.005270 29 C 9.140118 4.951298 10.892668 2.426028 8.733930 30 C 10.089545 5.212498 12.076067 2.799648 9.809647 31 C 11.324960 6.617335 13.335412 4.228187 10.895604 32 H 4.797989 4.233724 4.857397 5.688929 5.924694 33 H 3.247191 3.775449 6.101289 4.632120 3.889984 34 H 2.645731 4.498241 5.139479 5.982678 4.132621 35 H 6.304941 4.871671 5.719047 4.864295 6.452189 36 H 5.961846 5.803168 4.322756 6.375343 6.415584 37 H 6.876252 4.697682 5.948856 5.370275 7.496910 38 H 3.670967 5.579715 5.075818 5.536900 3.128997 39 H 4.553991 7.206649 3.374994 7.310133 4.102683 40 H 4.638245 8.531007 2.164101 9.965663 5.933375 41 H 5.519556 9.390197 2.146743 9.746190 5.203556 42 H 1.080768 6.923087 4.803491 8.248559 3.149764 43 H 7.584813 1.081203 9.808188 2.945840 8.443531 44 H 3.135220 8.478632 5.778389 8.579152 1.081219 45 H 9.135739 2.738514 11.322703 2.164574 9.573145 46 H 7.326251 4.029111 8.748937 2.148172 7.002221 47 H 10.886912 5.076505 13.148644 3.409850 10.947502 48 H 9.442577 5.892867 11.027637 3.411086 8.807605 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810286 6.134508 8.076435 7.512870 8.386327 33 H 5.732457 4.912404 6.826552 6.151713 7.009361 34 H 7.025617 6.429270 8.245542 7.742185 8.564260 35 H 6.188020 4.660959 7.125903 5.841608 6.979966 36 H 7.661222 6.340469 8.715629 7.574525 8.680486 37 H 6.510329 5.573622 7.606835 6.817883 7.743635 38 H 6.875149 5.164548 7.722434 6.240651 7.449108 39 H 8.704203 6.881845 9.575611 7.946614 9.241728 40 H 11.150180 10.190956 12.375726 11.515053 12.545945 41 H 11.133140 9.364074 12.047992 10.426532 11.729440 42 H 9.279986 8.532176 10.409080 9.746066 10.623525 43 H 2.927466 4.311184 4.259348 5.312262 5.292572 44 H 9.751033 8.197433 10.478129 9.043567 10.156550 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324280 3.300745 0.000000 34 H 9.927235 2.577940 1.778457 0.000000 35 H 8.219205 3.061658 4.289976 4.727907 0.000000 36 H 9.955393 2.501116 4.743214 4.519877 1.775655 37 H 9.049471 2.483797 4.906068 4.855774 1.774296 38 H 8.614349 4.033245 2.566968 3.473979 3.487208 39 H 10.381479 4.310799 4.507703 4.621126 3.491365 40 H 13.895602 4.521076 6.125969 4.662368 6.452106 41 H 12.859544 5.808988 6.569868 6.159167 5.525984 42 H 11.906751 4.727143 3.640897 2.544184 6.712132 43 H 6.626581 5.172264 4.590871 5.263722 5.934393 44 H 11.148195 6.857776 4.779966 5.184239 7.047467 45 H 4.583062 6.842575 5.943809 7.048346 6.647894 46 H 4.597578 5.563243 4.414444 5.917121 3.817586 47 H 2.673749 8.957174 7.721316 9.091385 8.142034 48 H 2.673389 8.041725 6.638525 8.268410 6.066505 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134723 4.672884 2.394303 0.000000 40 H 4.960400 6.180212 6.006813 4.954214 0.000000 41 H 4.505683 6.274824 4.731285 2.501032 4.303223 42 H 6.195817 7.016229 4.496618 5.224579 4.234975 43 H 6.849163 5.674813 6.556685 8.261333 9.376357 44 H 7.091788 8.242652 3.647721 4.459284 6.724886 45 H 7.970230 6.712371 7.409687 9.223328 11.207298 46 H 5.513833 4.974231 4.243795 5.854378 9.416654 47 H 9.700525 8.515477 8.757894 10.637976 13.290569 48 H 7.822025 7.237408 6.325728 7.910753 11.840328 41 42 43 44 45 41 H 0.000000 42 H 5.989458 0.000000 43 H 10.433089 7.587725 0.000000 44 H 5.408664 4.166922 9.274832 0.000000 45 H 11.589758 9.338284 2.281068 10.236653 0.000000 46 H 8.334829 7.936882 4.777694 7.401809 4.298911 47 H 13.105129 11.247260 4.716007 11.429524 2.459397 48 H 10.352027 10.137587 6.332115 8.996941 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358370884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815801733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2334 1718. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001236 -0.000001740 -0.000001407 2 9 0.000000870 -0.000001230 0.000001087 3 9 -0.000000580 0.000000891 0.000002748 4 8 -0.000000546 0.000000737 0.000000627 5 7 0.000000419 -0.000000586 0.000002336 6 7 0.000000051 -0.000000176 -0.000001359 7 7 -0.000000152 0.000000276 0.000002555 8 7 0.000000279 -0.000000584 0.000004138 9 7 -0.000000864 0.000001230 -0.000003426 10 6 0.000000070 0.000000067 0.000000535 11 6 0.000000205 -0.000000213 -0.000000587 12 6 0.000000555 -0.000000840 0.000001225 13 6 -0.000000130 0.000000299 0.000001175 14 6 -0.000000362 0.000000563 -0.000001290 15 6 0.000000508 -0.000000608 -0.000001206 16 6 0.000000170 -0.000000388 0.000001451 17 6 -0.000000919 0.000001134 0.000001357 18 6 0.000000575 -0.000000701 -0.000001941 19 6 0.000000080 -0.000000197 0.000001892 20 6 -0.000000958 0.000001347 0.000002058 21 6 0.000000396 -0.000000756 0.000003198 22 6 0.000001165 -0.000001571 -0.000001922 23 6 -0.000000641 0.000000679 0.000002121 24 6 0.000000285 -0.000000281 -0.000002186 25 6 -0.000000198 0.000000168 0.000003830 26 6 0.000000527 -0.000000766 -0.000002824 27 6 -0.000000399 0.000000576 -0.000001929 28 6 0.000000292 -0.000000398 -0.000003007 29 6 -0.000000777 0.000000963 -0.000002303 30 6 -0.000000336 0.000000513 -0.000002874 31 6 -0.000000419 0.000000976 -0.000003244 32 1 0.000000533 -0.000000737 -0.000000574 33 1 0.000000569 -0.000000819 0.000000886 34 1 0.000000934 -0.000001365 0.000001133 35 1 -0.000000756 0.000001071 -0.000001313 36 1 -0.000000592 0.000000837 -0.000000896 37 1 -0.000000223 0.000000367 -0.000002098 38 1 -0.000000642 0.000000825 0.000001319 39 1 -0.000001181 0.000001625 0.000001365 40 1 0.000000459 -0.000000702 0.000002025 41 1 -0.000001473 0.000002010 0.000002321 42 1 0.000001053 -0.000001550 0.000003130 43 1 0.000001571 -0.000002121 -0.000002211 44 1 -0.000000590 0.000000710 0.000004276 45 1 0.000001091 -0.000001408 -0.000003087 46 1 -0.000000636 0.000000933 -0.000001459 47 1 0.000000621 -0.000000720 -0.000003608 48 1 -0.000001141 0.000001659 -0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000040 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= 4.00D-11 DEPred=-4.45D-12 R=-8.99D+00 Trust test=-8.99D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00200 0.00321 0.00374 0.00606 Eigenvalues --- 0.00677 0.01028 0.01233 0.01480 0.01535 Eigenvalues --- 0.01817 0.01892 0.01923 0.02044 0.02062 Eigenvalues --- 0.02122 0.02129 0.02167 0.02171 0.02173 Eigenvalues --- 0.02189 0.02197 0.02204 0.02214 0.02223 Eigenvalues --- 0.02244 0.02256 0.02260 0.02278 0.02434 Eigenvalues --- 0.02477 0.02509 0.02746 0.03514 0.04069 Eigenvalues --- 0.04950 0.05166 0.05387 0.05619 0.05658 Eigenvalues --- 0.05683 0.05908 0.06591 0.06708 0.06891 Eigenvalues --- 0.07887 0.08515 0.08648 0.09171 0.12870 Eigenvalues --- 0.14472 0.15213 0.15525 0.15951 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16017 Eigenvalues --- 0.16054 0.16119 0.16170 0.16355 0.17211 Eigenvalues --- 0.17757 0.19650 0.20520 0.21823 0.22136 Eigenvalues --- 0.22546 0.22761 0.23183 0.23917 0.24156 Eigenvalues --- 0.24400 0.24700 0.24920 0.25011 0.25049 Eigenvalues --- 0.25267 0.25624 0.25869 0.26484 0.27805 Eigenvalues --- 0.27934 0.28870 0.30524 0.32095 0.32254 Eigenvalues --- 0.33036 0.33667 0.34213 0.34453 0.34464 Eigenvalues --- 0.34564 0.34650 0.34893 0.35179 0.35342 Eigenvalues --- 0.35358 0.35409 0.35468 0.35537 0.35560 Eigenvalues --- 0.35606 0.35912 0.35986 0.36114 0.36246 Eigenvalues --- 0.37188 0.41127 0.41747 0.42337 0.42744 Eigenvalues --- 0.43202 0.44684 0.44995 0.45556 0.46192 Eigenvalues --- 0.46531 0.46689 0.47121 0.47449 0.47708 Eigenvalues --- 0.49012 0.49179 0.49729 0.49972 0.52148 Eigenvalues --- 0.52919 0.53936 0.55422 0.56393 0.61406 Eigenvalues --- 0.63604 0.67258 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.48998830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51293749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 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2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.874058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632345 2.627222 2 9 0 -3.562723 -1.019418 1.751016 3 9 0 -6.953496 -0.906472 -1.481419 4 8 0 -0.769917 0.276152 -1.203100 5 7 0 -2.139474 1.986224 0.764340 6 7 0 1.556502 -1.068161 0.257566 7 7 0 -1.855734 2.696826 -0.348905 8 7 0 -3.727049 3.486198 0.631630 9 7 0 8.614142 0.926796 -1.746330 10 6 0 -1.497962 -0.215950 -0.101454 11 6 0 -0.872967 -1.582240 0.305330 12 6 0 -1.382490 0.793794 1.068566 13 6 0 -2.971772 -0.418658 -0.466350 14 6 0 -0.802236 -2.536000 -0.888555 15 6 0 0.489484 -1.405519 0.914393 16 6 0 -3.934364 -0.804126 0.467451 17 6 0 -3.417745 -0.207601 -1.772131 18 6 0 2.656137 -0.963905 1.077845 19 6 0 -5.274462 -0.974736 0.158332 20 6 0 -4.752248 -0.367590 -2.134354 21 6 0 -3.261672 2.458881 1.325472 22 6 0 2.412126 -1.233159 2.402279 23 6 0 -5.660241 -0.748770 -1.156426 24 6 0 3.943316 -0.572075 0.491427 25 6 0 -2.836603 3.584774 -0.383104 26 6 0 5.139769 -0.644714 1.221765 27 6 0 3.983341 -0.109764 -0.833278 28 6 0 6.342747 -0.258754 0.652454 29 6 0 5.180922 0.277353 -1.414464 30 6 0 6.368272 0.205802 -0.671557 31 6 0 7.606049 0.602997 -1.263899 32 1 0 -1.530795 -2.008693 1.069481 33 1 0 -0.332079 1.063936 1.199523 34 1 0 -1.766385 0.383433 2.001139 35 1 0 -0.133950 -2.135029 -1.652029 36 1 0 -1.794039 -2.674788 -1.326888 37 1 0 -0.424270 -3.510955 -0.570055 38 1 0 -0.985780 1.225737 -1.277536 39 1 0 -2.686386 0.084302 -2.517589 40 1 0 -5.988679 -1.270817 0.917924 41 1 0 -5.088622 -0.201798 -3.152066 42 1 0 -3.687878 2.036009 2.224131 43 1 0 3.095439 -1.208775 3.239829 44 1 0 -2.900940 4.328233 -1.165512 45 1 0 5.137312 -1.016655 2.241314 46 1 0 3.057973 -0.056617 -1.396722 47 1 0 7.264294 -0.319287 1.222370 48 1 0 5.204661 0.636741 -2.438297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771412 4.686015 0.000000 4 O 4.545403 4.266740 6.301802 0.000000 5 N 4.998329 3.468868 6.048630 2.944631 0.000000 6 N 2.562168 5.332844 8.687362 3.058259 4.821444 7 N 5.869575 4.597167 6.344566 2.787168 1.350844 8 N 7.094646 4.645492 5.845552 4.734476 2.188133 9 N 9.345175 12.817769 15.677448 9.422260 11.093516 10 C 3.815700 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105087 6.373537 2.395747 3.814272 12 C 3.593698 2.916658 6.358415 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423577 2.826796 14 C 3.952761 4.109458 6.390997 2.829874 4.997077 15 C 1.749152 4.155646 7.834980 2.982933 4.293933 16 C 5.235168 1.353516 3.594958 3.737843 3.331040 17 C 6.233378 3.618374 3.615863 2.751147 3.588946 18 C 2.536710 6.255434 9.944756 4.298639 5.639099 19 C 6.554961 2.338523 2.347892 4.869204 4.354616 20 C 7.394581 4.115330 2.358433 4.140121 4.557351 21 C 5.884142 3.517141 5.730078 4.167352 1.340747 22 C 1.712500 6.014037 10.144196 5.040057 5.810709 23 C 7.506176 3.595282 1.342758 4.996790 4.854413 24 C 3.975696 7.624126 11.079009 5.079909 6.604522 25 C 7.016465 5.126431 6.190831 3.986296 2.087577 26 C 4.702662 8.726619 12.394466 6.453864 7.753609 27 C 4.966885 8.028021 10.984955 4.783217 6.665915 28 C 6.077046 9.995187 13.481952 7.370156 8.774994 29 C 6.285577 9.388994 12.192211 5.954592 7.826598 30 C 6.759461 10.295372 13.392630 7.158298 8.809850 31 C 8.183992 11.681756 14.639200 8.382561 10.049990 32 H 2.797390 2.360484 6.093248 3.311205 4.052525 33 H 3.241203 3.883499 7.410339 2.566106 2.075254 34 H 3.293690 2.292898 6.379513 3.357321 2.058593 35 H 4.400855 4.958002 6.931425 2.533730 5.181283 36 H 4.822378 3.916885 5.456264 3.126051 5.120312 37 H 3.893475 4.630876 7.088350 3.855178 5.911134 38 H 5.144970 4.566561 6.340467 0.976652 2.465483 39 H 6.427111 4.495236 4.501501 2.331853 3.832425 40 H 6.973157 2.577306 2.611602 5.841860 5.044629 41 H 8.347284 5.199720 2.601035 4.762155 5.368720 42 H 5.781113 3.094371 5.749222 4.832960 2.128619 43 H 2.449355 6.825214 11.106874 6.073352 6.613651 44 H 7.958072 6.127108 6.627605 4.578431 3.128764 45 H 4.435178 8.713840 12.651424 6.959217 8.009392 46 H 4.893491 7.393839 10.047832 3.847202 5.988059 47 H 6.780615 10.862502 14.484503 8.413442 9.693092 48 H 7.109494 9.856988 12.293002 6.111572 8.124919 6 7 8 9 10 6 N 0.000000 7 N 5.117253 0.000000 8 N 6.985558 2.255300 0.000000 9 N 7.603008 10.709999 12.826154 0.000000 10 C 3.191380 2.945080 4.383166 10.308546 0.000000 11 C 2.483722 4.438948 5.825918 10.025458 1.556548 12 C 3.572432 2.419652 3.596792 10.386239 1.549796 13 C 4.631540 3.311431 4.126003 11.733797 1.531781 14 C 3.005294 5.365030 6.865301 10.069504 2.546800 15 C 1.297597 4.891339 6.464364 8.861670 2.529222 16 C 5.501215 4.152566 4.298467 12.859312 2.570148 17 C 5.440897 3.591817 4.417906 12.085273 2.544955 18 C 1.375836 5.982771 7.794074 6.859193 4.382548 19 C 6.832323 5.042356 4.745358 14.146974 3.860725 20 C 6.783244 4.579112 4.853183 13.434521 3.840059 21 C 6.065909 2.199277 1.324150 12.361966 3.507352 22 C 2.314976 6.420936 7.943362 7.767970 4.753124 23 C 7.360893 5.196008 4.986916 14.384488 4.326826 24 C 2.449015 6.709757 8.678925 5.391733 5.485056 25 C 6.431145 1.323528 1.353623 11.833967 4.039404 26 C 3.734809 7.910117 9.799651 4.832235 6.781904 27 C 2.828076 6.496642 8.632903 4.832436 5.530961 28 C 4.870238 8.772301 10.743644 3.509833 7.876987 29 C 4.212187 7.516900 9.686854 3.509830 6.824576 30 C 5.063535 8.599045 10.694616 2.592084 7.898135 31 C 6.457914 9.733790 11.846730 1.163544 9.214390 32 H 3.327943 4.925374 5.933723 10.930033 2.141517 33 H 2.999975 2.717625 4.209000 9.419751 2.165626 34 H 4.023525 3.298860 3.917513 11.049620 2.202774 35 H 2.764487 5.292399 7.051500 9.268915 2.819162 36 H 4.039538 5.460265 6.747597 11.021686 2.763192 37 H 3.252023 6.374522 7.830233 10.137561 3.497064 38 H 3.752559 1.945065 4.033504 9.616009 1.929757 39 H 5.199206 3.495491 4.751153 11.358105 2.709282 40 H 7.576733 5.867562 5.275048 15.005669 4.724237 41 H 7.518899 5.168297 5.456331 13.820837 4.711610 42 H 6.403652 3.227065 2.154215 12.974382 3.908375 43 H 3.358867 7.255814 8.682846 7.738121 5.766213 44 H 7.142478 2.102568 2.149697 12.020991 4.873414 45 H 4.093912 8.330778 10.071925 5.636191 7.082130 46 H 2.452409 5.729213 7.918477 5.653347 4.739161 47 H 5.836999 9.733486 11.646472 3.491130 8.862298 48 H 4.845971 7.645828 9.865055 3.491061 7.149341 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395405 3.827318 4.486855 17 C 3.561092 3.635192 1.395888 3.611514 4.890692 18 C 3.665200 4.404555 5.861330 4.277682 2.217233 19 C 4.445653 4.370775 2.449864 4.851219 5.829261 20 C 4.740913 4.791949 2.440275 4.675105 6.152066 21 C 4.803880 2.523855 3.402190 5.991626 5.401273 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074386 5.062534 2.795182 5.183257 6.522172 24 C 4.924596 5.528372 6.982787 5.318047 3.578056 25 C 5.570264 3.465740 4.006578 6.469776 6.135909 26 C 6.154007 6.680766 8.288421 6.583149 4.722123 27 C 5.200802 5.764163 6.971632 5.365765 4.115868 28 C 7.344293 7.807707 9.382833 7.655805 5.970290 29 C 6.562419 7.036372 8.237097 6.632475 5.501384 30 C 7.522430 7.965430 9.363145 7.679894 6.298551 31 C 8.895586 9.288199 10.656930 8.982954 7.708735 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188157 2.618104 34 H 2.745512 1.088790 2.860911 4.219361 3.077388 35 H 2.164019 4.187899 3.522073 1.090998 2.739960 36 H 2.169371 4.235403 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007845 1.093086 2.733385 38 H 3.225357 2.418294 2.703002 3.786246 3.728869 39 H 3.746294 3.881241 2.131196 3.615211 4.907567 40 H 5.161663 5.049979 3.426969 5.635888 6.479564 41 H 5.624141 5.704416 3.426537 5.380064 7.007161 42 H 4.969632 2.862384 3.711722 6.238510 5.568651 43 H 4.949647 5.364374 7.153397 5.830691 3.498193 44 H 6.419482 4.448489 4.798627 7.183241 6.978316 45 H 6.339667 6.867378 8.570081 6.883512 4.849148 46 H 4.547175 5.149617 6.111832 4.615928 3.709168 47 H 8.285592 8.719488 10.374907 8.627789 6.868246 48 H 7.027726 7.464135 8.476821 6.967841 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096788 2.428527 0.000000 21 C 3.440339 4.090187 6.840852 4.147682 4.709687 22 C 6.648727 7.243264 1.373378 8.011599 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709848 1.467735 9.232580 9.085669 25 C 4.603364 4.080347 7.279769 5.198599 4.728398 26 C 9.106827 9.076648 2.508191 10.473587 10.449514 27 C 8.053825 7.461038 2.478592 9.350850 8.835711 28 C 10.293234 10.057258 3.777471 11.649735 11.440151 29 C 9.370146 8.619756 3.758572 10.646900 9.980083 30 C 10.414490 9.856384 4.267150 11.731822 11.230963 31 C 11.754093 11.065235 5.695663 13.054485 12.426876 32 H 2.755098 3.857366 4.315327 3.989274 4.830687 33 H 4.123354 4.468654 3.613361 5.446780 5.718557 34 H 2.909060 4.160995 4.714499 4.188934 5.155746 35 H 4.550455 3.809555 4.075332 5.572123 4.968415 36 H 3.361550 2.986917 5.339843 4.148422 3.837468 37 H 4.552373 4.617145 4.323418 5.521532 5.573075 38 H 3.982395 2.865927 4.858591 5.029572 4.178410 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869952 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348589 4.590955 7.110554 3.981125 5.089849 43 H 7.567559 8.279110 2.219712 8.922200 9.548593 44 H 5.484127 4.605309 7.995028 5.958829 5.139723 45 H 9.245922 9.484267 2.740926 10.618174 10.833797 46 H 7.275073 6.488347 2.666107 8.525879 7.851137 47 H 11.234541 11.094389 4.655269 12.600881 12.476667 48 H 9.697487 8.689222 4.628206 10.915648 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711897 8.835277 0.000000 24 C 7.860928 2.536322 9.745509 0.000000 25 C 2.089868 7.649836 5.229776 8.000718 0.000000 26 C 8.956968 3.029838 11.059242 1.403627 9.169879 27 C 7.984257 3.768231 9.670130 1.403630 7.769421 28 C 10.004167 4.411477 12.148410 2.425153 10.005276 29 C 9.140225 4.951303 10.892673 2.426029 8.734039 30 C 10.089615 5.212502 12.076069 2.799650 9.809709 31 C 11.325040 6.617339 13.335414 4.228189 10.895677 32 H 4.797988 4.233725 4.857406 5.688928 5.924694 33 H 3.247192 3.775437 6.101287 4.632162 3.889984 34 H 2.645731 4.498249 5.139476 5.982718 4.132621 35 H 6.304932 4.871683 5.719023 4.864292 6.452181 36 H 5.961838 5.803172 4.322744 6.375337 6.415589 37 H 6.876250 4.697687 5.948855 5.370249 7.496910 38 H 3.670965 5.579693 5.075818 5.536907 3.128995 39 H 4.553976 7.206637 3.374994 7.310127 4.102669 40 H 4.638244 8.531017 2.164101 9.965674 5.933382 41 H 5.519539 9.390191 2.146743 9.746182 5.203544 42 H 1.080768 6.923095 4.803475 8.248605 3.149764 43 H 7.584809 1.081203 9.808190 2.945843 8.443511 44 H 3.135220 8.478613 5.778390 8.579178 1.081219 45 H 9.135703 2.738508 11.322701 2.164575 9.573089 46 H 7.326390 4.029117 8.748947 2.148171 7.002369 47 H 10.886911 5.076503 13.148640 3.409850 10.947482 48 H 9.442720 5.892873 11.027644 3.411086 8.807760 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732460 4.912504 6.826572 6.151814 7.009425 34 H 7.025630 6.429348 8.245567 7.742266 8.564316 35 H 6.188041 4.660916 7.125915 5.841566 6.979951 36 H 7.661235 6.340435 8.715635 7.574489 8.680471 37 H 6.510337 5.573547 7.606830 6.817806 7.743592 38 H 6.875132 5.164600 7.722427 6.240705 7.449131 39 H 8.704190 6.881847 9.575599 7.946615 9.241722 40 H 11.150187 10.190973 12.375734 11.515070 12.545959 41 H 11.133129 9.364068 12.047980 10.426523 11.729428 42 H 9.279998 8.532273 10.409108 9.746171 10.623597 43 H 2.927461 4.311194 4.259349 5.312274 5.292580 44 H 9.751015 8.197531 10.478129 9.043677 10.156610 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324349 3.300739 0.000000 34 H 9.927297 2.577937 1.778456 0.000000 35 H 8.219187 3.061659 4.289986 4.727910 0.000000 36 H 9.955375 2.501113 4.743220 4.519872 1.775655 37 H 9.049423 2.483801 4.906070 4.855777 1.774296 38 H 8.614379 4.033245 2.566968 3.473979 3.487206 39 H 10.381474 4.310811 4.507700 4.621124 3.491353 40 H 13.895617 4.521080 6.125969 4.662367 6.452082 41 H 12.859532 5.808999 6.569864 6.159162 5.525963 42 H 11.906833 4.727138 3.640898 2.544182 6.712121 43 H 6.626589 5.172264 4.590854 5.263727 5.934406 44 H 11.148268 6.857778 4.779966 5.184239 7.047459 45 H 4.583062 6.842586 5.943772 7.048331 6.647939 46 H 4.597579 5.563232 4.414587 5.917224 3.817506 47 H 2.673750 8.957179 7.721315 9.091395 8.142058 48 H 2.673390 8.041716 6.638653 8.268509 6.066440 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983693 4.822040 0.000000 39 H 3.134745 4.672892 2.394299 0.000000 40 H 4.960375 6.180205 6.006815 4.954214 0.000000 41 H 4.505689 6.274829 4.731283 2.501031 4.303223 42 H 6.195802 7.016225 4.496615 5.224562 4.234969 43 H 6.849167 5.674821 6.556659 8.261320 9.376369 44 H 7.091796 8.242653 3.647721 4.459271 6.724894 45 H 7.970264 6.712416 7.409648 9.223314 11.207303 46 H 5.513775 4.974118 4.243886 5.854387 9.416675 47 H 9.700541 8.515489 8.757873 10.637961 13.290575 48 H 7.821973 7.237304 6.325807 7.910758 11.840348 41 42 43 44 45 41 H 0.000000 42 H 5.989437 0.000000 43 H 10.433081 7.587730 0.000000 44 H 5.408653 4.166922 9.274807 0.000000 45 H 11.589749 9.338256 2.281050 10.236590 0.000000 46 H 8.334825 7.937012 4.777706 7.401959 4.298911 47 H 13.105115 11.247267 4.716003 11.429497 2.459395 48 H 10.352019 10.137723 6.332129 8.997103 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351209274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0808640120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3354 2944. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001107 -0.000001663 -0.000001742 2 9 0.000000711 -0.000001224 0.000000825 3 9 -0.000000774 0.000000852 0.000002736 4 8 -0.000000399 0.000000813 0.000000370 5 7 0.000000657 -0.000000523 0.000002108 6 7 0.000000603 0.000000084 -0.000001474 7 7 -0.000000337 -0.000000050 0.000002866 8 7 0.000000151 -0.000000221 0.000003810 9 7 -0.000000821 0.000001289 -0.000003476 10 6 0.000000024 -0.000000158 0.000000832 11 6 0.000000046 0.000000077 -0.000000647 12 6 0.000000451 -0.000000357 0.000001302 13 6 -0.000000373 0.000000246 0.000000824 14 6 -0.000000400 0.000000301 -0.000001387 15 6 0.000000260 -0.000000885 -0.000000477 16 6 0.000000056 -0.000000469 0.000001713 17 6 -0.000000848 0.000001057 0.000001540 18 6 0.000000201 -0.000000890 -0.000001818 19 6 0.000000399 -0.000000168 0.000002091 20 6 -0.000001164 0.000001312 0.000002125 21 6 0.000000938 -0.000001347 0.000003289 22 6 0.000001362 -0.000001550 -0.000001962 23 6 -0.000000352 0.000000790 0.000001937 24 6 0.000000276 -0.000000231 -0.000002161 25 6 -0.000000287 0.000000265 0.000003978 26 6 0.000000820 -0.000000768 -0.000002792 27 6 -0.000000425 0.000000700 -0.000002288 28 6 0.000000256 -0.000000527 -0.000002811 29 6 -0.000000840 0.000000974 -0.000002162 30 6 -0.000000359 0.000000552 -0.000002981 31 6 -0.000000549 0.000000901 -0.000003132 32 1 0.000000600 -0.000000736 -0.000000612 33 1 0.000000493 -0.000000789 0.000000897 34 1 0.000000977 -0.000001470 0.000001045 35 1 -0.000000661 0.000001144 -0.000001350 36 1 -0.000000563 0.000000887 -0.000000857 37 1 -0.000000264 0.000000411 -0.000002055 38 1 -0.000000597 0.000000870 0.000001307 39 1 -0.000001138 0.000001573 0.000001414 40 1 0.000000407 -0.000000703 0.000002029 41 1 -0.000001514 0.000002007 0.000002264 42 1 0.000000919 -0.000001418 0.000003221 43 1 0.000001583 -0.000002119 -0.000002326 44 1 -0.000000573 0.000000701 0.000004236 45 1 0.000001064 -0.000001478 -0.000003113 46 1 -0.000000581 0.000000973 -0.000001416 47 1 0.000000632 -0.000000755 -0.000003632 48 1 -0.000001172 0.000001722 -0.000002090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000095 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= 5.64D-11 DEPred=-1.87D-11 R=-3.01D+00 Trust test=-3.01D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00167 0.00279 0.00314 0.00332 0.00620 Eigenvalues --- 0.00675 0.01016 0.01264 0.01496 0.01533 Eigenvalues --- 0.01815 0.01892 0.01924 0.02046 0.02062 Eigenvalues --- 0.02122 0.02129 0.02165 0.02171 0.02179 Eigenvalues --- 0.02187 0.02197 0.02206 0.02215 0.02223 Eigenvalues --- 0.02244 0.02256 0.02260 0.02277 0.02431 Eigenvalues --- 0.02470 0.02510 0.02760 0.03579 0.04051 Eigenvalues --- 0.04948 0.05069 0.05420 0.05615 0.05657 Eigenvalues --- 0.05681 0.05916 0.06573 0.06701 0.06838 Eigenvalues --- 0.07846 0.08518 0.08632 0.09174 0.12808 Eigenvalues --- 0.14216 0.15124 0.15403 0.15955 0.15990 Eigenvalues --- 0.16000 0.16003 0.16008 0.16009 0.16018 Eigenvalues --- 0.16049 0.16113 0.16166 0.16347 0.17219 Eigenvalues --- 0.17723 0.19463 0.20653 0.21770 0.22123 Eigenvalues --- 0.22525 0.22761 0.23000 0.23837 0.24130 Eigenvalues --- 0.24339 0.24734 0.24919 0.25016 0.25046 Eigenvalues --- 0.25281 0.25593 0.25862 0.26448 0.27808 Eigenvalues --- 0.27860 0.28869 0.30512 0.32108 0.32189 Eigenvalues --- 0.33022 0.33646 0.34191 0.34448 0.34460 Eigenvalues --- 0.34513 0.34639 0.34902 0.35094 0.35343 Eigenvalues --- 0.35359 0.35405 0.35470 0.35537 0.35561 Eigenvalues --- 0.35609 0.35918 0.35954 0.36124 0.36211 Eigenvalues --- 0.37104 0.40857 0.41668 0.42271 0.42578 Eigenvalues --- 0.43189 0.44669 0.44972 0.45587 0.46204 Eigenvalues --- 0.46547 0.46669 0.47177 0.47457 0.47690 Eigenvalues --- 0.48766 0.49171 0.49775 0.49867 0.52307 Eigenvalues --- 0.52765 0.53864 0.55163 0.56376 0.61375 Eigenvalues --- 0.63644 0.67019 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.26378899D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67014934D-03 Quartic linear search produced a step of -0.87275. Iteration 1 RMS(Cart)= 0.00004657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 -0.00000 0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A4 1.91269 0.00000 -0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 -0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 0.00000 -0.00000 1.95534 A7 1.79112 0.00000 -0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 0.00000 1.90093 A11 1.93593 0.00000 -0.00000 0.00000 -0.00000 1.93593 A12 1.92270 0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 -0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 -0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 -0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 -0.00000 0.00000 2.14140 A56 2.21512 -0.00000 -0.00000 0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 -0.00000 0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 -0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 -0.00000 0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 0.00000 2.09585 A82 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 -0.00000 0.00000 -0.00000 -3.12660 D3 -0.00433 0.00000 0.00000 -0.00000 0.00000 -0.00432 D4 3.12625 0.00000 -0.00000 0.00000 -0.00000 3.12624 D5 -2.85325 -0.00000 -0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 0.00000 -0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 0.00000 0.00000 -0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 0.00000 0.00000 -0.00594 D85 0.00294 -0.00000 -0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00001 0.00000 0.00001 -3.12646 D87 3.13055 -0.00000 -0.00001 0.00000 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96804 0.00000 0.00005 -0.00000 0.00005 -2.96799 D90 0.17558 0.00000 0.00005 -0.00000 0.00005 0.17563 D91 0.18806 0.00000 0.00006 -0.00000 0.00005 0.18812 D92 -2.95151 0.00000 0.00006 -0.00000 0.00005 -2.95145 D93 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 -0.00000 0.00000 -0.00000 -0.00251 D99 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 -0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00001 -0.00000 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00001 0.00000 0.00001 -3.12124 D105 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 0.00000 0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.133970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632377 2.627218 2 9 0 -3.562713 -1.019383 1.751031 3 9 0 -6.953509 -0.906459 -1.481380 4 8 0 -0.769919 0.276121 -1.203126 5 7 0 -2.139447 1.986225 0.764309 6 7 0 1.556495 -1.068167 0.257567 7 7 0 -1.855717 2.696810 -0.348950 8 7 0 -3.727012 3.486210 0.631601 9 7 0 8.614123 0.926866 -1.746297 10 6 0 -1.497959 -0.215963 -0.101468 11 6 0 -0.872972 -1.582252 0.305329 12 6 0 -1.382467 0.793794 1.068540 13 6 0 -2.971774 -0.418664 -0.466349 14 6 0 -0.802245 -2.536024 -0.888547 15 6 0 0.489480 -1.405535 0.914393 16 6 0 -3.934362 -0.804108 0.467466 17 6 0 -3.417755 -0.207626 -1.772131 18 6 0 2.656131 -0.963919 1.077845 19 6 0 -5.274464 -0.974710 0.158360 20 6 0 -4.752262 -0.367609 -2.134341 21 6 0 -3.261634 2.458899 1.325450 22 6 0 2.412123 -1.233187 2.402278 23 6 0 -5.660251 -0.748764 -1.156400 24 6 0 3.943308 -0.572075 0.491433 25 6 0 -2.836579 3.584766 -0.383146 26 6 0 5.139770 -0.644775 1.221751 27 6 0 3.983322 -0.109689 -0.833247 28 6 0 6.342745 -0.258798 0.652448 29 6 0 5.180901 0.277446 -1.414425 30 6 0 6.368259 0.205836 -0.671537 31 6 0 7.606034 0.603050 -1.263872 32 1 0 -1.530803 -2.008694 1.069483 33 1 0 -0.332053 1.063930 1.199482 34 1 0 -1.766356 0.383445 2.001121 35 1 0 -0.133945 -2.135070 -1.652018 36 1 0 -1.794046 -2.674800 -1.326888 37 1 0 -0.424298 -3.510982 -0.570034 38 1 0 -0.985778 1.225706 -1.277572 39 1 0 -2.686398 0.084257 -2.517598 40 1 0 -5.988678 -1.270773 0.917961 41 1 0 -5.088642 -0.201832 -3.152054 42 1 0 -3.687830 2.036043 2.224121 43 1 0 3.095438 -1.208806 3.239826 44 1 0 -2.900921 4.328215 -1.165563 45 1 0 5.137320 -1.016781 2.241277 46 1 0 3.057947 -0.056496 -1.396676 47 1 0 7.264300 -0.319378 1.222347 48 1 0 5.204631 0.636894 -2.438238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455012 0.000000 3 F 8.771405 4.686014 0.000000 4 O 4.545422 4.266741 6.301802 0.000000 5 N 4.998346 3.468860 6.048631 2.944633 0.000000 6 N 2.562168 5.332833 8.687362 3.058257 4.821420 7 N 5.869599 4.597157 6.344560 2.787169 1.350844 8 N 7.094659 4.645480 5.845556 4.734480 2.188133 9 N 9.345172 12.817743 15.677450 9.422248 11.093451 10 C 3.815710 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593714 2.916655 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952751 4.109472 6.391008 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982941 4.293928 16 C 5.235164 1.353516 3.594958 3.737844 3.331035 17 C 6.233381 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298645 5.639081 19 C 6.554954 2.338523 2.347892 4.869204 4.354612 20 C 7.394581 4.115331 2.358433 4.140121 4.557357 21 C 5.884152 3.517131 5.730085 4.167357 1.340747 22 C 1.712500 6.014026 10.144191 5.040073 5.810710 23 C 7.506172 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624109 11.079009 5.079909 6.604489 25 C 7.016486 5.126418 6.190827 3.986299 2.087577 26 C 4.702662 8.726608 12.394466 6.453875 7.753607 27 C 4.966883 8.027994 10.984953 4.783195 6.665834 28 C 6.077045 9.995173 13.481953 7.370162 8.774978 29 C 6.285575 9.388965 12.192212 5.954570 7.826513 30 C 6.759458 10.295349 13.392631 7.158290 8.809796 31 C 8.183989 11.681731 14.639202 8.382551 10.049930 32 H 2.797388 2.360488 6.093239 3.311205 4.052525 33 H 3.241232 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292896 6.379516 3.357321 2.058593 35 H 4.400840 4.958019 6.931454 2.533734 5.181289 36 H 4.822373 3.916910 5.456277 3.126034 5.120309 37 H 3.893460 4.630881 7.088349 3.855179 5.911133 38 H 5.144994 4.566559 6.340464 0.976652 2.465486 39 H 6.427117 4.495236 4.501501 2.331853 3.832434 40 H 6.973147 2.577306 2.611601 5.841861 5.044623 41 H 8.347285 5.199720 2.601035 4.762156 5.368728 42 H 5.781117 3.094365 5.749236 4.832965 2.128620 43 H 2.449357 6.825201 11.106869 6.073369 6.613655 44 H 7.958095 6.127095 6.627596 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959237 8.009421 46 H 4.893488 7.393805 10.047829 3.847162 5.987944 47 H 6.780615 10.862492 14.484505 8.413454 9.693093 48 H 7.109491 9.856955 12.293002 6.111539 8.124807 6 7 8 9 10 6 N 0.000000 7 N 5.117236 0.000000 8 N 6.985535 2.255300 0.000000 9 N 7.603009 10.709940 12.826077 0.000000 10 C 3.191370 2.945079 4.383168 10.308526 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572405 2.419651 3.596792 10.386185 1.549796 13 C 4.631536 3.311426 4.126006 11.733785 1.531782 14 C 3.005302 5.365028 6.865306 10.069525 2.546801 15 C 1.297597 4.891341 6.464359 8.861670 2.529222 16 C 5.501209 4.152558 4.298461 12.859296 2.570149 17 C 5.440898 3.591818 4.417918 12.085273 2.544956 18 C 1.375836 5.982763 7.794056 6.859192 4.382543 19 C 6.832319 5.042347 4.745354 14.146963 3.860726 20 C 6.783245 4.579111 4.853195 13.434526 3.840059 21 C 6.065883 2.199277 1.324150 12.361891 3.507354 22 C 2.314976 6.420949 7.943361 7.767967 4.753128 23 C 7.360892 5.196002 4.986919 14.384487 4.326827 24 C 2.449016 6.709735 8.678890 5.391731 5.485046 25 C 6.431127 1.323528 1.353623 11.833900 4.039404 26 C 3.734805 7.910128 9.799650 4.832235 6.781904 27 C 2.828081 6.496564 8.632816 4.832435 5.530934 28 C 4.870236 8.772297 10.743627 3.509834 7.876983 29 C 4.212191 7.516817 9.686759 3.509829 6.824549 30 C 5.063536 8.599000 10.694556 2.592083 7.898118 31 C 6.457915 9.733737 11.846660 1.163544 9.214371 32 H 3.327944 4.925372 5.933721 10.930035 2.141516 33 H 2.999942 2.717626 4.209000 9.419685 2.165626 34 H 4.023493 3.298860 3.917513 11.049560 2.202773 35 H 2.764487 5.292405 7.051514 9.268929 2.819168 36 H 4.039541 5.460253 6.747599 11.021700 2.763187 37 H 3.252047 6.374521 7.830233 10.137611 3.497063 38 H 3.752553 1.945066 4.033508 9.615982 1.929756 39 H 5.199208 3.495497 4.751171 11.358110 2.709281 40 H 7.576728 5.867551 5.275038 15.005655 4.724238 41 H 7.518903 5.168300 5.456348 13.820850 4.711611 42 H 6.403624 3.227065 2.154215 12.974303 3.908380 43 H 3.358867 7.255831 8.682847 7.738114 5.766218 44 H 7.142464 2.102567 2.149697 12.020926 4.873413 45 H 4.093904 8.330822 10.071959 5.636192 7.082138 46 H 2.452419 5.729094 7.918355 5.653347 4.739121 47 H 5.836996 9.733502 11.646476 3.491131 8.862299 48 H 4.845977 7.645711 9.864926 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827331 4.486851 17 C 3.561089 3.635196 1.395888 3.611516 4.890693 18 C 3.665199 4.404534 5.861327 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851233 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152066 21 C 4.803879 2.523855 3.402195 5.991630 5.401265 22 C 3.912913 4.504045 6.154576 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528339 6.982781 5.318056 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154003 6.680758 8.288422 6.583139 4.722120 27 C 5.200806 5.764093 6.971616 5.365801 4.115871 28 C 7.344290 7.807688 9.382831 7.655803 5.970288 29 C 6.562424 7.036301 8.237082 6.632511 5.501386 30 C 7.522430 7.965383 9.363136 7.679911 6.298551 31 C 8.895587 9.288147 10.656920 8.982974 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188152 2.618100 34 H 2.745508 1.088790 2.860912 4.219360 3.077372 35 H 2.164018 4.187898 3.522092 1.090998 2.739954 36 H 2.169371 4.235400 2.686581 1.093192 3.442218 37 H 2.165079 4.704690 4.007844 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786243 3.728877 39 H 3.746289 3.881245 2.131195 3.615205 4.907570 40 H 5.161665 5.049979 3.426969 5.635904 6.479560 41 H 5.624138 5.704420 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711732 6.238518 5.568640 43 H 4.949647 5.364376 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339658 6.867395 8.570086 6.883483 4.849141 46 H 4.547183 5.149521 6.111809 4.615987 3.709174 47 H 8.285587 8.719483 10.374909 8.627777 6.868243 48 H 7.027733 7.464045 8.476800 6.967892 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090201 6.840828 4.147681 4.709700 22 C 6.648720 7.243268 1.373378 8.011592 8.523998 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881123 7.709850 1.467735 9.232572 9.085672 25 C 4.603356 4.080353 7.279760 5.198590 4.728403 26 C 9.106822 9.076654 2.508191 10.473582 10.449519 27 C 8.053806 7.461034 2.478592 9.350837 8.835711 28 C 10.293227 10.057264 3.777470 11.649730 11.440158 29 C 9.370128 8.619752 3.758571 10.646887 9.980085 30 C 10.414477 9.856385 4.267149 11.731813 11.230967 31 C 11.754079 11.065235 5.695662 13.054474 12.426881 32 H 2.755095 3.857356 4.315327 3.989269 4.830677 33 H 4.123354 4.468657 3.613338 5.446781 5.718560 34 H 2.909061 4.160999 4.714469 4.188935 5.155750 35 H 4.550477 3.809576 4.075325 5.572149 4.968441 36 H 3.361569 2.986907 5.339844 4.148443 3.837467 37 H 4.552376 4.617140 4.323434 5.521534 5.573071 38 H 3.982393 2.865928 4.858596 5.029569 4.178410 39 H 3.355178 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590972 7.110525 3.981132 5.089867 43 H 7.567552 8.279115 2.219712 8.922191 9.548595 44 H 5.484116 4.605312 7.995023 5.958817 5.139724 45 H 9.245921 9.484275 2.740924 10.618171 10.833802 46 H 7.275049 6.488337 2.666108 8.525863 7.851134 47 H 11.234538 11.094398 4.655269 12.600878 12.476675 48 H 9.697464 8.689215 4.628206 10.915633 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854383 0.000000 23 C 4.711904 8.835274 0.000000 24 C 7.860889 2.536321 9.745507 0.000000 25 C 2.089868 7.649845 5.229772 8.000693 0.000000 26 C 8.956959 3.029840 11.059243 1.403627 9.169888 27 C 7.984171 3.768227 9.670126 1.403630 7.769340 28 C 10.004144 4.411477 12.148411 2.425153 10.005270 29 C 9.140133 4.951299 10.892669 2.426028 8.733950 30 C 10.089553 5.212498 12.076067 2.799649 9.809658 31 C 11.324970 6.617335 13.335413 4.228187 10.895617 32 H 4.797987 4.233724 4.857397 5.688929 5.924692 33 H 3.247191 3.775442 6.101289 4.632122 3.889984 34 H 2.645731 4.498234 5.139479 5.982678 4.132621 35 H 6.304943 4.871670 5.719050 4.864292 6.452193 36 H 5.961843 5.803170 4.322756 6.375341 6.415582 37 H 6.876250 4.697688 5.948855 5.370277 7.496910 38 H 3.670968 5.579711 5.075816 5.536902 3.128998 39 H 4.553992 7.206646 3.374994 7.310132 4.102683 40 H 4.638240 8.531006 2.164101 9.965664 5.933369 41 H 5.519555 9.390195 2.146743 9.746189 5.203552 42 H 1.080768 6.923079 4.803490 8.248561 3.149764 43 H 7.584804 1.081203 9.808186 2.945841 8.443523 44 H 3.135220 8.478627 5.778382 8.579157 1.081219 45 H 9.135727 2.738513 11.322701 2.164574 9.573134 46 H 7.326274 4.029112 8.748939 2.148172 7.002248 47 H 10.886906 5.076505 13.148643 3.409850 10.947497 48 H 9.442600 5.892868 11.027639 3.411086 8.807634 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732452 4.912416 6.826550 6.151725 7.009367 34 H 7.025612 6.429278 8.245539 7.742194 8.564263 35 H 6.188020 4.660949 7.125902 5.841599 6.979961 36 H 7.661224 6.340462 8.715630 7.574516 8.680482 37 H 6.510337 5.573616 7.606841 6.817876 7.743635 38 H 6.875147 5.164558 7.722433 6.240661 7.449112 39 H 8.704201 6.881846 9.575609 7.946615 9.241728 40 H 11.150180 10.190958 12.375726 11.515055 12.545947 41 H 11.133139 9.364074 12.047991 10.426532 11.729439 42 H 9.279981 8.532188 10.409077 9.746079 10.623532 43 H 2.927465 4.311185 4.259348 5.312264 5.292573 44 H 9.751031 8.197452 10.478130 9.043589 10.156563 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324286 3.300745 0.000000 34 H 9.927240 2.577938 1.778457 0.000000 35 H 8.219199 3.061658 4.289977 4.727908 0.000000 36 H 9.955389 2.501118 4.743213 4.519876 1.775655 37 H 9.049470 2.483795 4.906069 4.855772 1.774296 38 H 8.614355 4.033244 2.566968 3.473979 3.487212 39 H 10.381479 4.310799 4.507703 4.621127 3.491369 40 H 13.895603 4.521076 6.125969 4.662368 6.452108 41 H 12.859544 5.808988 6.569867 6.159168 5.525988 42 H 11.906759 4.727139 3.640896 2.544183 6.712134 43 H 6.626582 5.172264 4.590863 5.263715 5.934393 44 H 11.148211 6.857774 4.779966 5.184239 7.047471 45 H 4.583063 6.842577 5.943798 7.048336 6.647898 46 H 4.597579 5.563241 4.414464 5.917134 3.817571 47 H 2.673750 8.957175 7.721310 9.091380 8.142035 48 H 2.673390 8.041724 6.638542 8.268422 6.066492 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983676 4.822041 0.000000 39 H 3.134721 4.672884 2.394301 0.000000 40 H 4.960401 6.180210 6.006811 4.954214 0.000000 41 H 4.505681 6.274823 4.731283 2.501032 4.303223 42 H 6.195815 7.016226 4.496619 5.224580 4.234972 43 H 6.849165 5.674820 6.556680 8.261329 9.376356 44 H 7.091785 8.242653 3.647723 4.459282 6.724878 45 H 7.970236 6.712384 7.409681 9.223325 11.207297 46 H 5.513821 4.974218 4.243812 5.854380 9.416658 47 H 9.700527 8.515486 8.757891 10.637974 13.290569 48 H 7.822014 7.237397 6.325742 7.910755 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989459 0.000000 43 H 10.433086 7.587715 0.000000 44 H 5.408659 4.166922 9.274825 0.000000 45 H 11.589756 9.338270 2.281065 10.236642 0.000000 46 H 8.334830 7.936901 4.777696 7.401838 4.298911 47 H 13.105127 11.247253 4.716006 11.429520 2.459396 48 H 10.352028 10.137607 6.332117 8.996973 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1360091522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0817522140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-23297.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3186 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2482 1003. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001277 -0.000001727 -0.000001370 2 9 0.000000847 -0.000001215 0.000001054 3 9 -0.000000683 0.000000877 0.000002715 4 8 -0.000000562 0.000000773 0.000000563 5 7 0.000000349 -0.000000559 0.000002445 6 7 0.000000092 -0.000000198 -0.000001408 7 7 -0.000000187 0.000000222 0.000002664 8 7 0.000000288 -0.000000507 0.000004108 9 7 -0.000000840 0.000001242 -0.000003428 10 6 -0.000000040 0.000000035 0.000000612 11 6 0.000000191 -0.000000311 -0.000000620 12 6 0.000000513 -0.000000771 0.000001215 13 6 -0.000000195 0.000000241 0.000001153 14 6 -0.000000394 0.000000610 -0.000001247 15 6 0.000000498 -0.000000553 -0.000001193 16 6 0.000000253 -0.000000382 0.000001323 17 6 -0.000000828 0.000001131 0.000001515 18 6 0.000000533 -0.000000633 -0.000001883 19 6 0.000000062 -0.000000185 0.000001849 20 6 -0.000000987 0.000001337 0.000002040 21 6 0.000000577 -0.000000901 0.000003167 22 6 0.000001162 -0.000001643 -0.000001916 23 6 -0.000000522 0.000000681 0.000002246 24 6 0.000000263 -0.000000314 -0.000002234 25 6 -0.000000233 0.000000229 0.000003734 26 6 0.000000582 -0.000000708 -0.000002827 27 6 -0.000000373 0.000000532 -0.000001919 28 6 0.000000326 -0.000000365 -0.000003186 29 6 -0.000000631 0.000000991 -0.000002235 30 6 -0.000000320 0.000000505 -0.000002835 31 6 -0.000000607 0.000000917 -0.000003176 32 1 0.000000542 -0.000000748 -0.000000575 33 1 0.000000560 -0.000000801 0.000000888 34 1 0.000000946 -0.000001347 0.000001122 35 1 -0.000000757 0.000001085 -0.000001334 36 1 -0.000000586 0.000000830 -0.000000893 37 1 -0.000000202 0.000000359 -0.000002104 38 1 -0.000000596 0.000000825 0.000001303 39 1 -0.000001188 0.000001616 0.000001357 40 1 0.000000471 -0.000000699 0.000002026 41 1 -0.000001481 0.000002012 0.000002302 42 1 0.000001050 -0.000001540 0.000003108 43 1 0.000001564 -0.000002131 -0.000002235 44 1 -0.000000600 0.000000724 0.000004270 45 1 0.000001084 -0.000001423 -0.000003067 46 1 -0.000000655 0.000000954 -0.000001463 47 1 0.000000588 -0.000000725 -0.000003622 48 1 -0.000001151 0.000001658 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004270 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000016 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= -3.73D-11 DEPred=-4.13D-11 R= 9.02D-01 Trust test= 9.02D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00144 0.00206 0.00317 0.00380 0.00604 Eigenvalues --- 0.00676 0.01022 0.01214 0.01477 0.01535 Eigenvalues --- 0.01817 0.01892 0.01922 0.02044 0.02062 Eigenvalues --- 0.02122 0.02129 0.02168 0.02172 0.02173 Eigenvalues --- 0.02189 0.02197 0.02204 0.02214 0.02223 Eigenvalues --- 0.02244 0.02256 0.02260 0.02278 0.02433 Eigenvalues --- 0.02477 0.02510 0.02746 0.03519 0.04065 Eigenvalues --- 0.04949 0.05173 0.05388 0.05617 0.05658 Eigenvalues --- 0.05682 0.05906 0.06590 0.06708 0.06855 Eigenvalues --- 0.07902 0.08518 0.08640 0.09170 0.12862 Eigenvalues --- 0.14539 0.15185 0.15560 0.15954 0.15987 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16015 Eigenvalues --- 0.16057 0.16119 0.16173 0.16347 0.17215 Eigenvalues --- 0.17780 0.19743 0.20551 0.21906 0.22155 Eigenvalues --- 0.22565 0.22760 0.23218 0.23895 0.24152 Eigenvalues --- 0.24434 0.24707 0.24909 0.25012 0.25047 Eigenvalues --- 0.25298 0.25639 0.25875 0.26469 0.27799 Eigenvalues --- 0.27962 0.28852 0.30509 0.32152 0.32278 Eigenvalues --- 0.33019 0.33692 0.34213 0.34454 0.34463 Eigenvalues --- 0.34560 0.34645 0.34894 0.35184 0.35342 Eigenvalues --- 0.35359 0.35407 0.35471 0.35537 0.35568 Eigenvalues --- 0.35611 0.35911 0.35990 0.36116 0.36255 Eigenvalues --- 0.37148 0.40959 0.41672 0.42342 0.42907 Eigenvalues --- 0.43259 0.44716 0.45008 0.45560 0.46184 Eigenvalues --- 0.46541 0.46713 0.47190 0.47448 0.47703 Eigenvalues --- 0.49115 0.49177 0.49731 0.50052 0.52185 Eigenvalues --- 0.53017 0.53976 0.55521 0.56403 0.61411 Eigenvalues --- 0.63548 0.67282 1.26168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.25465092D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74075 0.25925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 -0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 -0.00000 0.00000 -0.00000 2.59531 R33 2.77362 0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.035064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632375 2.627218 2 9 0 -3.562716 -1.019389 1.751029 3 9 0 -6.953507 -0.906463 -1.481387 4 8 0 -0.769919 0.276128 -1.203121 5 7 0 -2.139453 1.986226 0.764315 6 7 0 1.556496 -1.068164 0.257567 7 7 0 -1.855720 2.696814 -0.348942 8 7 0 -3.727019 3.486209 0.631606 9 7 0 8.614126 0.926854 -1.746303 10 6 0 -1.497960 -0.215960 -0.101465 11 6 0 -0.872971 -1.582249 0.305329 12 6 0 -1.382472 0.793795 1.068545 13 6 0 -2.971774 -0.418662 -0.466349 14 6 0 -0.802243 -2.536018 -0.888549 15 6 0 0.489480 -1.405531 0.914393 16 6 0 -3.934363 -0.804112 0.467463 17 6 0 -3.417753 -0.207622 -1.772131 18 6 0 2.656133 -0.963918 1.077845 19 6 0 -5.274464 -0.974715 0.158355 20 6 0 -4.752260 -0.367606 -2.134343 21 6 0 -3.261641 2.458896 1.325454 22 6 0 2.412125 -1.233187 2.402277 23 6 0 -5.660249 -0.748765 -1.156404 24 6 0 3.943310 -0.572075 0.491431 25 6 0 -2.836584 3.584768 -0.383138 26 6 0 5.139769 -0.644761 1.221755 27 6 0 3.983326 -0.109707 -0.833254 28 6 0 6.342745 -0.258787 0.652450 29 6 0 5.180905 0.277425 -1.414433 30 6 0 6.368262 0.205830 -0.671541 31 6 0 7.606037 0.603041 -1.263877 32 1 0 -1.530802 -2.008693 1.069482 33 1 0 -0.332058 1.063932 1.199491 34 1 0 -1.766362 0.383444 2.001125 35 1 0 -0.133947 -2.135060 -1.652021 36 1 0 -1.794044 -2.674797 -1.326888 37 1 0 -0.424291 -3.510975 -0.570039 38 1 0 -0.985778 1.225713 -1.277565 39 1 0 -2.686396 0.084265 -2.517596 40 1 0 -5.988678 -1.270782 0.917955 41 1 0 -5.088639 -0.201826 -3.152056 42 1 0 -3.687840 2.036038 2.224123 43 1 0 3.095440 -1.208809 3.239825 44 1 0 -2.900924 4.328219 -1.165554 45 1 0 5.137318 -1.016751 2.241286 46 1 0 3.057953 -0.056525 -1.396687 47 1 0 7.264298 -0.319355 1.222353 48 1 0 5.204638 0.636860 -2.438251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545421 4.266741 6.301802 0.000000 5 N 4.998346 3.468862 6.048632 2.944633 0.000000 6 N 2.562168 5.332836 8.687362 3.058258 4.821424 7 N 5.869598 4.597159 6.344562 2.787168 1.350844 8 N 7.094661 4.645483 5.845556 4.734478 2.188134 9 N 9.345173 12.817748 15.677450 9.422250 11.093463 10 C 3.815710 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814271 12 C 3.593715 2.916656 6.358417 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391006 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233382 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255424 9.944755 4.298645 5.639086 19 C 6.554956 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884155 3.517134 5.730085 4.167355 1.340747 22 C 1.712500 6.014030 10.144193 5.040073 5.810714 23 C 7.506174 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624113 11.079009 5.079910 6.604496 25 C 7.016486 5.126421 6.190829 3.986298 2.087577 26 C 4.702662 8.726610 12.394466 6.453873 7.753606 27 C 4.966883 8.028000 10.984954 4.783201 6.665852 28 C 6.077045 9.995176 13.481953 7.370161 8.774980 29 C 6.285576 9.388971 12.192212 5.954575 7.826531 30 C 6.759459 10.295354 13.392631 7.158292 8.809807 31 C 8.183990 11.681736 14.639202 8.382553 10.049941 32 H 2.797388 2.360488 6.093241 3.311205 4.052526 33 H 3.241230 3.883499 7.410340 2.566106 2.075254 34 H 3.293698 2.292896 6.379515 3.357321 2.058593 35 H 4.400842 4.958016 6.931448 2.533732 5.181286 36 H 4.822373 3.916905 5.456275 3.126037 5.120310 37 H 3.893460 4.630882 7.088350 3.855178 5.911133 38 H 5.144992 4.566560 6.340466 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762156 5.368727 42 H 5.781121 3.094367 5.749234 4.832964 2.128620 43 H 2.449357 6.825206 11.106871 6.073369 6.613660 44 H 7.958094 6.127098 6.627599 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959233 8.009413 46 H 4.893489 7.393813 10.047831 3.847172 5.987970 47 H 6.780615 10.862494 14.484505 8.413452 9.693092 48 H 7.109492 9.856962 12.293003 6.111547 8.124831 6 7 8 9 10 6 N 0.000000 7 N 5.117239 0.000000 8 N 6.985539 2.255300 0.000000 9 N 7.603009 10.709951 12.826092 0.000000 10 C 3.191372 2.945079 4.383167 10.308530 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572410 2.419651 3.596792 10.386195 1.549796 13 C 4.631537 3.311428 4.126005 11.733788 1.531782 14 C 3.005300 5.365028 6.865305 10.069521 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501210 4.152560 4.298463 12.859300 2.570149 17 C 5.440898 3.591819 4.417916 12.085273 2.544956 18 C 1.375836 5.982766 7.794061 6.859192 4.382545 19 C 6.832320 5.042350 4.745355 14.146965 3.860726 20 C 6.783245 4.579112 4.853193 13.434526 3.840059 21 C 6.065887 2.199277 1.324150 12.361905 3.507354 22 C 2.314976 6.420951 7.943366 7.767967 4.753129 23 C 7.360893 5.196004 4.986919 14.384487 4.326827 24 C 2.449016 6.709740 8.678898 5.391732 5.485049 25 C 6.431130 1.323528 1.353623 11.833913 4.039404 26 C 3.734806 7.910125 9.799649 4.832235 6.781904 27 C 2.828080 6.496582 8.632836 4.832435 5.530940 28 C 4.870237 8.772297 10.743630 3.509834 7.876984 29 C 4.212189 7.516835 9.686779 3.509829 6.824555 30 C 5.063536 8.599009 10.694568 2.592083 7.898122 31 C 6.457914 9.733747 11.846673 1.163544 9.214375 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999948 2.717626 4.209000 9.419698 2.165626 34 H 4.023499 3.298860 3.917513 11.049572 2.202773 35 H 2.764488 5.292402 7.051509 9.268926 2.819166 36 H 4.039541 5.460255 6.747599 11.021698 2.763188 37 H 3.252042 6.374521 7.830233 10.137599 3.497063 38 H 3.752554 1.945065 4.033507 9.615987 1.929756 39 H 5.199207 3.495497 4.751168 11.358109 2.709281 40 H 7.576729 5.867554 5.275041 15.005658 4.724238 41 H 7.518902 5.168300 5.456346 13.820848 4.711611 42 H 6.403629 3.227065 2.154215 12.974318 3.908379 43 H 3.358867 7.255834 8.682854 7.738115 5.766220 44 H 7.142466 2.102567 2.149697 12.020938 4.873413 45 H 4.093906 8.330812 10.071951 5.636192 7.082136 46 H 2.452416 5.729121 7.918383 5.653347 4.739130 47 H 5.836997 9.733497 11.646474 3.491131 8.862299 48 H 4.845976 7.645736 9.864954 3.491060 7.149313 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404540 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504050 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528347 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154004 6.680760 8.288422 6.583142 4.722121 27 C 5.200805 5.764108 6.971620 5.365792 4.115870 28 C 7.344291 7.807691 9.382832 7.655803 5.970288 29 C 6.562423 7.036316 8.237085 6.632502 5.501385 30 C 7.522430 7.965393 9.363138 7.679907 6.298551 31 C 8.895587 9.288157 10.656922 8.982969 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711730 6.238517 5.568643 43 H 4.949647 5.364380 7.153401 5.830686 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339660 6.867391 8.570085 6.883490 4.849143 46 H 4.547181 5.149543 6.111814 4.615973 3.709172 47 H 8.285589 8.719483 10.374909 8.627781 6.868244 48 H 7.027731 7.464065 8.476805 6.967880 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440338 4.090198 6.840834 4.147682 4.709698 22 C 6.648723 7.243269 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603358 4.080353 7.279763 5.198592 4.728403 26 C 9.106823 9.076653 2.508191 10.473583 10.449519 27 C 8.053811 7.461036 2.478592 9.350840 8.835712 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370132 8.619754 3.758572 10.646890 9.980085 30 C 10.414480 9.856385 4.267149 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054476 12.426880 32 H 2.755096 3.857358 4.315327 3.989270 4.830678 33 H 4.123354 4.468657 3.613344 5.446781 5.718560 34 H 2.909060 4.160998 4.714477 4.188935 5.155749 35 H 4.550472 3.809571 4.075327 5.572143 4.968434 36 H 3.361566 2.986909 5.339843 4.148439 3.837467 37 H 4.552376 4.617140 4.323428 5.521535 5.573072 38 H 3.982394 2.865929 4.858596 5.029570 4.178411 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590969 7.110532 3.981132 5.089864 43 H 7.567556 8.279116 2.219712 8.922194 9.548596 44 H 5.484119 4.605312 7.995025 5.958820 5.139724 45 H 9.245921 9.484274 2.740924 10.618172 10.833802 46 H 7.275055 6.488340 2.666108 8.525867 7.851136 47 H 11.234539 11.094397 4.655269 12.600879 12.476674 48 H 9.697469 8.689217 4.628206 10.915636 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711904 8.835276 0.000000 24 C 7.860897 2.536322 9.745508 0.000000 25 C 2.089868 7.649848 5.229774 8.000699 0.000000 26 C 8.956960 3.029839 11.059243 1.403627 9.169886 27 C 7.984191 3.768228 9.670127 1.403630 7.769358 28 C 10.004148 4.411477 12.148411 2.425153 10.005271 29 C 9.140153 4.951300 10.892671 2.426028 8.733969 30 C 10.089566 5.212499 12.076068 2.799649 9.809668 31 C 11.324984 6.617336 13.335414 4.228188 10.895629 32 H 4.797988 4.233724 4.857399 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632132 3.889984 34 H 2.645731 4.498241 5.139479 5.982687 4.132621 35 H 6.304940 4.871672 5.719044 4.864292 6.452189 36 H 5.961843 5.803169 4.322754 6.375340 6.415583 37 H 6.876250 4.697684 5.948855 5.370269 7.496910 38 H 3.670967 5.579711 5.075817 5.536904 3.128997 39 H 4.553989 7.206646 3.374994 7.310132 4.102681 40 H 4.638242 8.531009 2.164101 9.965666 5.933372 41 H 5.519553 9.390196 2.146743 9.746188 5.203552 42 H 1.080768 6.923087 4.803488 8.248571 3.149764 43 H 7.584811 1.081203 9.808189 2.945841 8.443527 44 H 3.135220 8.478629 5.778384 8.579162 1.081219 45 H 9.135720 2.738511 11.322701 2.164574 9.573123 46 H 7.326300 4.029114 8.748941 2.148171 7.002276 47 H 10.886905 5.076504 13.148642 3.409850 10.947492 48 H 9.442626 5.892870 11.027640 3.411086 8.807662 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732454 4.912436 6.826554 6.151744 7.009379 34 H 7.025616 6.429294 8.245545 7.742209 8.564274 35 H 6.188026 4.660941 7.125906 5.841591 6.979959 36 H 7.661227 6.340455 8.715631 7.574510 8.680480 37 H 6.510336 5.573598 7.606838 6.817859 7.743624 38 H 6.875144 5.164567 7.722432 6.240671 7.449116 39 H 8.704199 6.881847 9.575608 7.946616 9.241727 40 H 11.150181 10.190962 12.375728 11.515059 12.545949 41 H 11.133137 9.364074 12.047990 10.426531 11.729438 42 H 9.279984 8.532207 10.409083 9.746099 10.623545 43 H 2.927463 4.311188 4.259348 5.312267 5.292575 44 H 9.751027 8.197470 10.478129 9.043608 10.156572 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324299 3.300744 0.000000 34 H 9.927251 2.577938 1.778457 0.000000 35 H 8.219197 3.061658 4.289978 4.727908 0.000000 36 H 9.955386 2.501116 4.743215 4.519875 1.775655 37 H 9.049458 2.483797 4.906069 4.855773 1.774296 38 H 8.614359 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310801 4.507703 4.621126 3.491363 40 H 13.895606 4.521077 6.125969 4.662368 6.452103 41 H 12.859542 5.808990 6.569867 6.159167 5.525981 42 H 11.906774 4.727140 3.640897 2.544184 6.712131 43 H 6.626584 5.172264 4.590867 5.263722 5.934395 44 H 11.148222 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842579 5.943791 7.048335 6.647909 46 H 4.597579 5.563238 4.414492 5.917154 3.817555 47 H 2.673750 8.957176 7.721310 9.091382 8.142042 48 H 2.673390 8.041721 6.638566 8.268441 6.066480 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134725 4.672884 2.394302 0.000000 40 H 4.960396 6.180210 6.006813 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501032 4.303223 42 H 6.195813 7.016227 4.496619 5.224577 4.234972 43 H 6.849164 5.674816 6.556680 8.261329 9.376360 44 H 7.091787 8.242652 3.647722 4.459281 6.724882 45 H 7.970243 6.712391 7.409673 9.223323 11.207298 46 H 5.513810 4.974193 4.243829 5.854383 9.416662 47 H 9.700531 8.515487 8.757887 10.637971 13.290570 48 H 7.822004 7.237374 6.325756 7.910756 11.840335 41 42 43 44 45 41 H 0.000000 42 H 5.989455 0.000000 43 H 10.433087 7.587725 0.000000 44 H 5.408659 4.166922 9.274828 0.000000 45 H 11.589755 9.338266 2.281059 10.236630 0.000000 46 H 8.334830 7.936927 4.777699 7.401866 4.298911 47 H 13.105126 11.247254 4.716004 11.429514 2.459396 48 H 10.352027 10.137632 6.332121 8.997001 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356532035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813962819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001233 -0.000001765 -0.000001392 2 9 0.000000892 -0.000001240 0.000001154 3 9 -0.000000568 0.000000898 0.000002755 4 8 -0.000000560 0.000000718 0.000000583 5 7 0.000000284 -0.000000647 0.000002518 6 7 -0.000000010 -0.000000195 -0.000001369 7 7 -0.000000017 0.000000352 0.000002388 8 7 0.000000457 -0.000000662 0.000004156 9 7 -0.000000813 0.000001254 -0.000003444 10 6 0.000000080 0.000000027 0.000000543 11 6 0.000000204 -0.000000231 -0.000000584 12 6 0.000000581 -0.000000899 0.000001184 13 6 -0.000000097 0.000000325 0.000001169 14 6 -0.000000358 0.000000593 -0.000001272 15 6 0.000000604 -0.000000575 -0.000001253 16 6 0.000000130 -0.000000378 0.000001378 17 6 -0.000000921 0.000001127 0.000001356 18 6 0.000000456 -0.000000712 -0.000002037 19 6 0.000000026 -0.000000180 0.000001820 20 6 -0.000000977 0.000001331 0.000002088 21 6 0.000000302 -0.000000648 0.000003187 22 6 0.000001151 -0.000001577 -0.000001787 23 6 -0.000000613 0.000000667 0.000002176 24 6 0.000000352 -0.000000271 -0.000002208 25 6 -0.000000387 0.000000195 0.000003864 26 6 0.000000636 -0.000000764 -0.000002822 27 6 -0.000000387 0.000000606 -0.000001966 28 6 0.000000316 -0.000000320 -0.000003287 29 6 -0.000000508 0.000000993 -0.000002173 30 6 -0.000000221 0.000000544 -0.000002904 31 6 -0.000000833 0.000000843 -0.000003061 32 1 0.000000517 -0.000000743 -0.000000565 33 1 0.000000593 -0.000000797 0.000000887 34 1 0.000000927 -0.000001363 0.000001139 35 1 -0.000000765 0.000001065 -0.000001302 36 1 -0.000000593 0.000000838 -0.000000896 37 1 -0.000000222 0.000000365 -0.000002099 38 1 -0.000000648 0.000000837 0.000001337 39 1 -0.000001164 0.000001622 0.000001372 40 1 0.000000476 -0.000000693 0.000002025 41 1 -0.000001469 0.000002007 0.000002316 42 1 0.000001083 -0.000001546 0.000003092 43 1 0.000001587 -0.000002111 -0.000002201 44 1 -0.000000566 0.000000689 0.000004274 45 1 0.000001077 -0.000001448 -0.000003081 46 1 -0.000000671 0.000000953 -0.000001449 47 1 0.000000576 -0.000000752 -0.000003621 48 1 -0.000001174 0.000001669 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004274 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000045 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= -1.59D-11 DEPred=-5.04D-12 R= 3.16D+00 Trust test= 3.16D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00163 0.00244 0.00304 0.00341 0.00615 Eigenvalues --- 0.00673 0.01019 0.01257 0.01482 0.01534 Eigenvalues --- 0.01816 0.01892 0.01926 0.02045 0.02062 Eigenvalues --- 0.02122 0.02129 0.02166 0.02172 0.02175 Eigenvalues --- 0.02188 0.02197 0.02205 0.02213 0.02223 Eigenvalues --- 0.02244 0.02256 0.02260 0.02278 0.02431 Eigenvalues --- 0.02470 0.02510 0.02752 0.03543 0.04053 Eigenvalues --- 0.04946 0.05108 0.05394 0.05616 0.05658 Eigenvalues --- 0.05682 0.05913 0.06570 0.06702 0.06893 Eigenvalues --- 0.07855 0.08520 0.08641 0.09173 0.12819 Eigenvalues --- 0.14295 0.15148 0.15464 0.15958 0.15986 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16015 Eigenvalues --- 0.16076 0.16124 0.16179 0.16353 0.17198 Eigenvalues --- 0.17752 0.19513 0.20594 0.21829 0.22118 Eigenvalues --- 0.22588 0.22761 0.23051 0.23863 0.24153 Eigenvalues --- 0.24386 0.24748 0.24906 0.25019 0.25055 Eigenvalues --- 0.25267 0.25625 0.25865 0.26442 0.27766 Eigenvalues --- 0.27856 0.28839 0.30504 0.32126 0.32311 Eigenvalues --- 0.33011 0.33681 0.34212 0.34456 0.34462 Eigenvalues --- 0.34536 0.34663 0.34898 0.35134 0.35341 Eigenvalues --- 0.35361 0.35396 0.35463 0.35542 0.35574 Eigenvalues --- 0.35616 0.35912 0.36041 0.36124 0.36246 Eigenvalues --- 0.37160 0.41081 0.41702 0.42319 0.42684 Eigenvalues --- 0.43233 0.44734 0.45347 0.45535 0.46079 Eigenvalues --- 0.46518 0.46653 0.47175 0.47450 0.47716 Eigenvalues --- 0.49145 0.49162 0.49650 0.50279 0.52448 Eigenvalues --- 0.52858 0.53893 0.55229 0.56385 0.61377 Eigenvalues --- 0.63542 0.67089 1.26106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.51236523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62849791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 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D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.275810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632384 2.627220 2 9 0 -3.562713 -1.019376 1.751035 3 9 0 -6.953511 -0.906459 -1.481374 4 8 0 -0.769919 0.276114 -1.203129 5 7 0 -2.139443 1.986227 0.764301 6 7 0 1.556493 -1.068168 0.257569 7 7 0 -1.855710 2.696808 -0.348960 8 7 0 -3.727005 3.486214 0.631588 9 7 0 8.614118 0.926882 -1.746292 10 6 0 -1.497958 -0.215966 -0.101469 11 6 0 -0.872973 -1.582255 0.305332 12 6 0 -1.382465 0.793795 1.068536 13 6 0 -2.971774 -0.418666 -0.466348 14 6 0 -0.802248 -2.536030 -0.888541 15 6 0 0.489479 -1.405537 0.914395 16 6 0 -3.934363 -0.804105 0.467469 17 6 0 -3.417755 -0.207632 -1.772130 18 6 0 2.656131 -0.963922 1.077846 19 6 0 -5.274465 -0.974706 0.158364 20 6 0 -4.752263 -0.367614 -2.134338 21 6 0 -3.261629 2.458904 1.325440 22 6 0 2.412124 -1.233195 2.402278 23 6 0 -5.660252 -0.748764 -1.156396 24 6 0 3.943307 -0.572075 0.491433 25 6 0 -2.836572 3.584765 -0.383159 26 6 0 5.139772 -0.644796 1.221744 27 6 0 3.983316 -0.109665 -0.833238 28 6 0 6.342746 -0.258815 0.652442 29 6 0 5.180894 0.277475 -1.414414 30 6 0 6.368256 0.205844 -0.671534 31 6 0 7.606029 0.603063 -1.263868 32 1 0 -1.530805 -2.008693 1.069488 33 1 0 -0.332050 1.063929 1.199477 34 1 0 -1.766354 0.383450 2.001119 35 1 0 -0.133951 -2.135077 -1.652015 36 1 0 -1.794050 -2.674808 -1.326880 37 1 0 -0.424299 -3.510986 -0.570027 38 1 0 -0.985776 1.225699 -1.277577 39 1 0 -2.686398 0.084248 -2.517599 40 1 0 -5.988679 -1.270765 0.917968 41 1 0 -5.088644 -0.201840 -3.152052 42 1 0 -3.687826 2.036051 2.224112 43 1 0 3.095440 -1.208815 3.239825 44 1 0 -2.900912 4.328211 -1.165579 45 1 0 5.137325 -1.016822 2.241263 46 1 0 3.057939 -0.056457 -1.396661 47 1 0 7.264303 -0.319411 1.222335 48 1 0 5.204621 0.636942 -2.438220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545426 4.266741 6.301802 0.000000 5 N 4.998353 3.468860 6.048631 2.944633 0.000000 6 N 2.562168 5.332832 8.687361 3.058256 4.821416 7 N 5.869606 4.597158 6.344562 2.787168 1.350844 8 N 7.094668 4.645481 5.845556 4.734478 2.188133 9 N 9.345171 12.817739 15.677448 9.422244 11.093437 10 C 3.815713 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593721 2.916655 6.358417 2.409080 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826797 14 C 3.952748 4.109473 6.391008 2.829870 4.997077 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235167 1.353516 3.594958 3.737844 3.331036 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944753 4.298646 5.639079 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884161 3.517131 5.730085 4.167356 1.340747 22 C 1.712500 6.014027 10.144192 5.040077 5.810715 23 C 7.506173 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624107 11.079008 5.079908 6.604484 25 C 7.016494 5.126419 6.190828 3.986298 2.087577 26 C 4.702662 8.726609 12.394466 6.453877 7.753612 27 C 4.966882 8.027988 10.984951 4.783188 6.665813 28 C 6.077045 9.995173 13.481953 7.370163 8.774979 29 C 6.285574 9.388959 12.192209 5.954563 7.826491 30 C 6.759458 10.295346 13.392630 7.158287 8.809786 31 C 8.183989 11.681727 14.639200 8.382547 10.049917 32 H 2.797387 2.360489 6.093239 3.311205 4.052526 33 H 3.241240 3.883499 7.410340 2.566106 2.075254 34 H 3.293702 2.292896 6.379516 3.357321 2.058593 35 H 4.400840 4.958019 6.931451 2.533731 5.181286 36 H 4.822370 3.916910 5.456278 3.126035 5.120310 37 H 3.893454 4.630885 7.088352 3.855178 5.911133 38 H 5.144998 4.566559 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832434 40 H 6.973149 2.577306 2.611602 5.841861 5.044624 41 H 8.347286 5.199720 2.601035 4.762155 5.368728 42 H 5.781125 3.094364 5.749234 4.832964 2.128620 43 H 2.449357 6.825203 11.106870 6.073373 6.613661 44 H 7.958102 6.127096 6.627598 4.578431 3.128764 45 H 4.435178 8.713839 12.651424 6.959242 8.009436 46 H 4.893487 7.393797 10.047826 3.847149 5.987912 47 H 6.780615 10.862493 14.484506 8.413457 9.693101 48 H 7.109490 9.856947 12.292999 6.111529 8.124776 6 7 8 9 10 6 N 0.000000 7 N 5.117231 0.000000 8 N 6.985531 2.255300 0.000000 9 N 7.603009 10.709924 12.826060 0.000000 10 C 3.191368 2.945079 4.383167 10.308522 0.000000 11 C 2.483722 4.438947 5.825917 10.025459 1.556547 12 C 3.572401 2.419652 3.596792 10.386175 1.549796 13 C 4.631534 3.311428 4.126005 11.733782 1.531782 14 C 3.005304 5.365028 6.865305 10.069531 2.546800 15 C 1.297597 4.891341 6.464359 8.861670 2.529222 16 C 5.501208 4.152559 4.298461 12.859293 2.570149 17 C 5.440896 3.591820 4.417917 12.085271 2.544956 18 C 1.375836 5.982761 7.794054 6.859192 4.382542 19 C 6.832318 5.042349 4.745354 14.146960 3.860726 20 C 6.783244 4.579113 4.853194 13.434524 3.840059 21 C 6.065879 2.199278 1.324150 12.361876 3.507354 22 C 2.314976 6.420954 7.943366 7.767965 4.753130 23 C 7.360891 5.196004 4.986919 14.384484 4.326827 24 C 2.449016 6.709729 8.678885 5.391731 5.485044 25 C 6.431123 1.323528 1.353623 11.833882 4.039404 26 C 3.734804 7.910133 9.799656 4.832235 6.781906 27 C 2.828083 6.496541 8.632793 4.832435 5.530927 28 C 4.870235 8.772298 10.743629 3.509833 7.876983 29 C 4.212192 7.516793 9.686733 3.509829 6.824542 30 C 5.063536 8.598987 10.694543 2.592083 7.898115 31 C 6.457915 9.733722 11.846644 1.163544 9.214367 32 H 3.327944 4.925373 5.933722 10.930035 2.141516 33 H 2.999938 2.717626 4.209000 9.419674 2.165626 34 H 4.023490 3.298860 3.917513 11.049552 2.202773 35 H 2.764491 5.292402 7.051510 9.268937 2.819166 36 H 4.039543 5.460255 6.747600 11.021707 2.763188 37 H 3.252048 6.374521 7.830233 10.137616 3.497063 38 H 3.752550 1.945065 4.033507 9.615973 1.929756 39 H 5.199206 3.495498 4.751170 11.358108 2.709281 40 H 7.576727 5.867552 5.275038 15.005652 4.724238 41 H 7.518902 5.168301 5.456348 13.820848 4.711611 42 H 6.403620 3.227065 2.154215 12.974290 3.908379 43 H 3.358868 7.255837 8.682854 7.738111 5.766221 44 H 7.142459 2.102567 2.149697 12.020906 4.873413 45 H 4.093902 8.330837 10.071977 5.636192 7.082142 46 H 2.452422 5.729057 7.918319 5.653346 4.739110 47 H 5.836994 9.733509 11.646486 3.491130 8.862301 48 H 4.845979 7.645675 9.864889 3.491060 7.149296 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827331 4.486851 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665199 4.404533 5.861326 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152066 21 C 4.803880 2.523855 3.402194 5.991630 5.401265 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528335 6.982780 5.318058 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135908 26 C 6.154002 6.680762 8.288423 6.583135 4.722119 27 C 5.200808 5.764077 6.971611 5.365811 4.115872 28 C 7.344289 7.807689 9.382831 7.655801 5.970287 29 C 6.562426 7.036285 8.237077 6.632522 5.501387 30 C 7.522431 7.965375 9.363133 7.679915 6.298551 31 C 8.895588 9.288138 10.656917 8.982979 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188152 2.618099 34 H 2.745508 1.088790 2.860912 4.219360 3.077373 35 H 2.164018 4.187896 3.522089 1.090998 2.739956 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418294 2.703001 3.786243 3.728877 39 H 3.746289 3.881245 2.131195 3.615204 4.907569 40 H 5.161666 5.049979 3.426969 5.635905 6.479560 41 H 5.624138 5.704420 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238517 5.568641 43 H 4.949647 5.364380 7.153401 5.830685 3.498194 44 H 6.419480 4.448488 4.798623 7.183240 6.978317 45 H 6.339655 6.867407 8.570089 6.883473 4.849139 46 H 4.547187 5.149496 6.111801 4.616006 3.709176 47 H 8.285586 8.719489 10.374911 8.627772 6.868242 48 H 7.027736 7.464023 8.476793 6.967908 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751772 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440336 4.090200 6.840827 4.147681 4.709699 22 C 6.648722 7.243270 1.373378 8.011593 8.523999 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881122 7.709849 1.467735 9.232571 9.085671 25 C 4.603357 4.080354 7.279758 5.198591 4.728403 26 C 9.106823 9.076655 2.508191 10.473583 10.449520 27 C 8.053802 7.461031 2.478592 9.350833 8.835708 28 C 10.293227 10.057264 3.777470 11.649730 11.440158 29 C 9.370123 8.619749 3.758571 10.646883 9.980082 30 C 10.414474 9.856383 4.267149 11.731811 11.230966 31 C 11.754075 11.065233 5.695662 13.054472 12.426879 32 H 2.755095 3.857356 4.315327 3.989269 4.830676 33 H 4.123354 4.468657 3.613336 5.446781 5.718560 34 H 2.909060 4.160999 4.714468 4.188935 5.155750 35 H 4.550475 3.809573 4.075328 5.572147 4.968437 36 H 3.361570 2.986909 5.339845 4.148444 3.837468 37 H 4.552378 4.617140 4.323432 5.521538 5.573072 38 H 3.982393 2.865929 4.858594 5.029569 4.178410 39 H 3.355178 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348591 4.590970 7.110524 3.981130 5.089865 43 H 7.567554 8.279117 2.219712 8.922193 9.548597 44 H 5.484117 4.605313 7.995021 5.958818 5.139725 45 H 9.245924 9.484277 2.740923 10.618173 10.833804 46 H 7.275042 6.488331 2.666108 8.525857 7.851130 47 H 11.234539 11.094399 4.655269 12.600879 12.476676 48 H 9.697457 8.689210 4.628206 10.915627 10.012044 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860884 2.536321 9.745506 0.000000 25 C 2.089868 7.649850 5.229773 8.000687 0.000000 26 C 8.956966 3.029840 11.059243 1.403627 9.169894 27 C 7.984151 3.768226 9.670123 1.403630 7.769315 28 C 10.004146 4.411477 12.148411 2.425153 10.005272 29 C 9.140111 4.951297 10.892666 2.426028 8.733924 30 C 10.089542 5.212498 12.076066 2.799648 9.809644 31 C 11.324957 6.617334 13.335411 4.228187 10.895601 32 H 4.797988 4.233724 4.857397 5.688929 5.924692 33 H 3.247191 3.775447 6.101289 4.632118 3.889984 34 H 2.645732 4.498238 5.139479 5.982675 4.132621 35 H 6.304940 4.871671 5.719047 4.864296 6.452189 36 H 5.961844 5.803169 4.322757 6.375344 6.415583 37 H 6.876250 4.697683 5.948857 5.370277 7.496910 38 H 3.670967 5.579714 5.075817 5.536898 3.128997 39 H 4.553991 7.206648 3.374994 7.310131 4.102683 40 H 4.638240 8.531007 2.164101 9.965663 5.933370 41 H 5.519554 9.390197 2.146743 9.746188 5.203553 42 H 1.080768 6.923085 4.803487 8.248557 3.149764 43 H 7.584811 1.081203 9.808188 2.945840 8.443529 44 H 3.135220 8.478631 5.778384 8.579151 1.081218 45 H 9.135744 2.738514 11.322703 2.164574 9.573151 46 H 7.326241 4.029110 8.748935 2.148172 7.002210 47 H 10.886915 5.076506 13.148643 3.409850 10.947506 48 H 9.442567 5.892866 11.027634 3.411086 8.807595 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810285 6.134509 8.076435 7.512871 8.386328 33 H 5.732457 4.912396 6.826551 6.151706 7.009358 34 H 7.025616 6.429265 8.245540 7.742180 8.564257 35 H 6.188019 4.660963 7.125902 5.841612 6.979968 36 H 7.661221 6.340473 8.715629 7.574528 8.680488 37 H 6.510328 5.573628 7.606835 6.817889 7.743638 38 H 6.875150 5.164543 7.722434 6.240647 7.449105 39 H 8.704201 6.881843 9.575609 7.946612 9.241726 40 H 11.150180 10.190954 12.375726 11.515051 12.545945 41 H 11.133139 9.364072 12.047991 10.426530 11.729438 42 H 9.279987 8.532169 10.409080 9.746059 10.623522 43 H 2.927466 4.311183 4.259348 5.312261 5.292572 44 H 9.751036 8.197426 10.478131 9.043560 10.156548 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324276 3.300745 0.000000 34 H 9.927231 2.577939 1.778457 0.000000 35 H 8.219207 3.061658 4.289976 4.727907 0.000000 36 H 9.955395 2.501116 4.743214 4.519876 1.775655 37 H 9.049474 2.483797 4.906068 4.855773 1.774296 38 H 8.614347 4.033245 2.566968 3.473979 3.487208 39 H 10.381477 4.310799 4.507703 4.621127 3.491364 40 H 13.895601 4.521077 6.125969 4.662368 6.452107 41 H 12.859542 5.808987 6.569868 6.159167 5.525984 42 H 11.906747 4.727140 3.640897 2.544184 6.712131 43 H 6.626580 5.172264 4.590869 5.263720 5.934394 44 H 11.148193 6.857775 4.779966 5.184239 7.047467 45 H 4.583063 6.842574 5.943812 7.048348 6.647891 46 H 4.597578 5.563244 4.414434 5.917113 3.817594 47 H 2.673749 8.957174 7.721317 9.091385 8.142033 48 H 2.673389 8.041727 6.638516 8.268403 6.066511 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134723 4.672883 2.394302 0.000000 40 H 4.960402 6.180213 6.006812 4.954214 0.000000 41 H 4.505682 6.274824 4.731284 2.501032 4.303222 42 H 6.195815 7.016227 4.496618 5.224578 4.234970 43 H 6.849164 5.674815 6.556684 8.261331 9.376357 44 H 7.091787 8.242652 3.647722 4.459283 6.724880 45 H 7.970227 6.712366 7.409689 9.223327 11.207299 46 H 5.513839 4.974241 4.243787 5.854375 9.416652 47 H 9.700523 8.515475 8.757895 10.637975 13.290570 48 H 7.822031 7.237416 6.325721 7.910750 11.840326 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433088 7.587722 0.000000 44 H 5.408660 4.166922 9.274831 0.000000 45 H 11.589757 9.338288 2.281070 10.236659 0.000000 46 H 8.334827 7.936872 4.777692 7.401798 4.298911 47 H 13.105128 11.247262 4.716007 11.429529 2.459397 48 H 10.352025 10.137577 6.332114 8.996930 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1360964466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0818395079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2812 2471. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000001710 -0.000001419 2 9 0.000000809 -0.000001202 0.000000925 3 9 -0.000000795 0.000000862 0.000002679 4 8 -0.000000527 0.000000819 0.000000611 5 7 0.000000378 -0.000000481 0.000002260 6 7 0.000000314 -0.000000099 -0.000001452 7 7 -0.000000343 0.000000020 0.000002959 8 7 0.000000070 -0.000000372 0.000004060 9 7 -0.000000808 0.000001253 -0.000003453 10 6 -0.000000187 0.000000043 0.000000625 11 6 0.000000102 -0.000000186 -0.000000638 12 6 0.000000463 -0.000000603 0.000001237 13 6 -0.000000365 0.000000183 0.000001176 14 6 -0.000000405 0.000000514 -0.000001287 15 6 0.000000318 -0.000000694 -0.000001031 16 6 0.000000351 -0.000000347 0.000001265 17 6 -0.000000710 0.000001096 0.000001697 18 6 0.000000615 -0.000000729 -0.000001674 19 6 0.000000221 -0.000000192 0.000001970 20 6 -0.000001010 0.000001361 0.000001969 21 6 0.000000912 -0.000001151 0.000003166 22 6 0.000001176 -0.000001561 -0.000002097 23 6 -0.000000471 0.000000686 0.000002267 24 6 0.000000129 -0.000000298 -0.000002200 25 6 -0.000000061 0.000000260 0.000003670 26 6 0.000000593 -0.000000764 -0.000002818 27 6 -0.000000369 0.000000590 -0.000001961 28 6 0.000000330 -0.000000385 -0.000003036 29 6 -0.000000775 0.000000960 -0.000002290 30 6 -0.000000337 0.000000502 -0.000002853 31 6 -0.000000502 0.000000945 -0.000003205 32 1 0.000000584 -0.000000732 -0.000000597 33 1 0.000000539 -0.000000827 0.000000900 34 1 0.000000982 -0.000001362 0.000001082 35 1 -0.000000724 0.000001089 -0.000001345 36 1 -0.000000568 0.000000846 -0.000000884 37 1 -0.000000211 0.000000348 -0.000002096 38 1 -0.000000587 0.000000828 0.000001256 39 1 -0.000001206 0.000001619 0.000001335 40 1 0.000000440 -0.000000704 0.000002017 41 1 -0.000001498 0.000002017 0.000002274 42 1 0.000001008 -0.000001519 0.000003142 43 1 0.000001521 -0.000002130 -0.000002281 44 1 -0.000000619 0.000000752 0.000004260 45 1 0.000001089 -0.000001411 -0.000003069 46 1 -0.000000631 0.000000931 -0.000001468 47 1 0.000000593 -0.000000716 -0.000003610 48 1 -0.000001148 0.000001651 -0.000002037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004260 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000049 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= 3.14D-11 DEPred=-5.28D-12 R=-5.95D+00 Trust test=-5.95D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00155 0.00202 0.00323 0.00377 0.00607 Eigenvalues --- 0.00677 0.01024 0.01240 0.01480 0.01535 Eigenvalues --- 0.01818 0.01894 0.01924 0.02043 0.02062 Eigenvalues --- 0.02122 0.02130 0.02167 0.02171 0.02173 Eigenvalues --- 0.02189 0.02197 0.02204 0.02216 0.02223 Eigenvalues --- 0.02244 0.02256 0.02261 0.02280 0.02434 Eigenvalues --- 0.02478 0.02509 0.02747 0.03501 0.04077 Eigenvalues --- 0.04954 0.05159 0.05384 0.05618 0.05660 Eigenvalues --- 0.05684 0.05912 0.06590 0.06708 0.06920 Eigenvalues --- 0.07877 0.08513 0.08662 0.09166 0.12856 Eigenvalues --- 0.14403 0.15175 0.15445 0.15954 0.15992 Eigenvalues --- 0.16000 0.16003 0.16009 0.16010 0.16019 Eigenvalues --- 0.16065 0.16125 0.16154 0.16341 0.17220 Eigenvalues --- 0.17779 0.19628 0.20569 0.21709 0.22124 Eigenvalues --- 0.22513 0.22761 0.23182 0.23907 0.24129 Eigenvalues --- 0.24426 0.24730 0.24922 0.25015 0.25066 Eigenvalues --- 0.25290 0.25636 0.25869 0.26452 0.27780 Eigenvalues --- 0.27941 0.28879 0.30530 0.32116 0.32230 Eigenvalues --- 0.33019 0.33652 0.34205 0.34452 0.34464 Eigenvalues --- 0.34554 0.34648 0.34894 0.35166 0.35342 Eigenvalues --- 0.35360 0.35409 0.35477 0.35551 0.35558 Eigenvalues --- 0.35630 0.35912 0.35971 0.36109 0.36239 Eigenvalues --- 0.37198 0.41216 0.41802 0.42335 0.42853 Eigenvalues --- 0.43249 0.44599 0.45152 0.45556 0.46210 Eigenvalues --- 0.46539 0.46674 0.47127 0.47473 0.47728 Eigenvalues --- 0.48914 0.49173 0.49706 0.49807 0.52239 Eigenvalues --- 0.52953 0.53840 0.55509 0.56433 0.61418 Eigenvalues --- 0.63567 0.67292 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.24159913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55232508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17843 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 -0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 0.00000 0.00000 -0.76866 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00000 -0.00000 -1.01153 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D83 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12645 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D87 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96797 -0.00000 0.00000 -0.00007 -0.00007 -2.96804 D90 0.17564 -0.00000 0.00000 -0.00007 -0.00007 0.17558 D91 0.18814 -0.00000 0.00000 -0.00007 -0.00007 0.18806 D92 -2.95143 -0.00000 0.00000 -0.00007 -0.00007 -2.95151 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 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0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.476215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632342 2.627222 2 9 0 -3.562723 -1.019421 1.751015 3 9 0 -6.953495 -0.906474 -1.481422 4 8 0 -0.769917 0.276155 -1.203098 5 7 0 -2.139477 1.986224 0.764342 6 7 0 1.556502 -1.068160 0.257566 7 7 0 -1.855735 2.696827 -0.348902 8 7 0 -3.727052 3.486198 0.631631 9 7 0 8.614144 0.926790 -1.746332 10 6 0 -1.497963 -0.215949 -0.101453 11 6 0 -0.872966 -1.582239 0.305330 12 6 0 -1.382492 0.793795 1.068568 13 6 0 -2.971772 -0.418658 -0.466350 14 6 0 -0.802236 -2.535998 -0.888556 15 6 0 0.489485 -1.405517 0.914393 16 6 0 -3.934364 -0.804128 0.467450 17 6 0 -3.417745 -0.207600 -1.772131 18 6 0 2.656138 -0.963904 1.077845 19 6 0 -5.274462 -0.974739 0.158330 20 6 0 -4.752247 -0.367589 -2.134354 21 6 0 -3.261675 2.458881 1.325473 22 6 0 2.412126 -1.233157 2.402279 23 6 0 -5.660240 -0.748772 -1.156427 24 6 0 3.943317 -0.572074 0.491427 25 6 0 -2.836604 3.584775 -0.383102 26 6 0 5.139770 -0.644711 1.221766 27 6 0 3.983343 -0.109768 -0.833280 28 6 0 6.342747 -0.258753 0.652455 29 6 0 5.180924 0.277348 -1.414466 30 6 0 6.368274 0.205799 -0.671559 31 6 0 7.606051 0.602992 -1.263901 32 1 0 -1.530794 -2.008693 1.069481 33 1 0 -0.332081 1.063936 1.199526 34 1 0 -1.766388 0.383433 2.001141 35 1 0 -0.133952 -2.135025 -1.652031 36 1 0 -1.794039 -2.674787 -1.326888 37 1 0 -0.424267 -3.510952 -0.570058 38 1 0 -0.985780 1.225740 -1.277533 39 1 0 -2.686386 0.084305 -2.517588 40 1 0 -5.988678 -1.270823 0.917921 41 1 0 -5.088621 -0.201796 -3.152067 42 1 0 -3.687881 2.036007 2.224131 43 1 0 3.095439 -1.208772 3.239829 44 1 0 -2.900940 4.328235 -1.165509 45 1 0 5.137313 -1.016648 2.241316 46 1 0 3.057975 -0.056622 -1.396725 47 1 0 7.264295 -0.319283 1.222371 48 1 0 5.204663 0.636733 -2.438300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771413 4.686015 0.000000 4 O 4.545402 4.266739 6.301802 0.000000 5 N 4.998328 3.468870 6.048631 2.944631 0.000000 6 N 2.562168 5.332844 8.687363 3.058259 4.821446 7 N 5.869573 4.597169 6.344568 2.787167 1.350844 8 N 7.094645 4.645495 5.845554 4.734475 2.188133 9 N 9.345175 12.817771 15.677449 9.422262 11.093522 10 C 3.815699 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105086 6.373536 2.395747 3.814272 12 C 3.593697 2.916658 6.358415 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423577 2.826796 14 C 3.952762 4.109456 6.390996 2.829874 4.997077 15 C 1.749152 4.155646 7.834980 2.982932 4.293933 16 C 5.235168 1.353516 3.594958 3.737842 3.331041 17 C 6.233378 3.618374 3.615863 2.751147 3.588945 18 C 2.536710 6.255435 9.944757 4.298639 5.639101 19 C 6.554961 2.338523 2.347892 4.869204 4.354617 20 C 7.394581 4.115330 2.358433 4.140121 4.557351 21 C 5.884142 3.517144 5.730079 4.167352 1.340747 22 C 1.712500 6.014038 10.144196 5.040056 5.810709 23 C 7.506176 3.595281 1.342758 4.996790 4.854414 24 C 3.975696 7.624127 11.079010 5.079910 6.604525 25 C 7.016464 5.126433 6.190833 3.986296 2.087577 26 C 4.702663 8.726619 12.394466 6.453864 7.753611 27 C 4.966885 8.028023 10.984955 4.783219 6.665920 28 C 6.077046 9.995189 13.481952 7.370156 8.774997 29 C 6.285578 9.388995 12.192212 5.954594 7.826604 30 C 6.759461 10.295374 13.392630 7.158300 8.809855 31 C 8.183992 11.681757 14.639200 8.382563 10.049996 32 H 2.797390 2.360484 6.093248 3.311205 4.052526 33 H 3.241201 3.883499 7.410339 2.566106 2.075254 34 H 3.293690 2.292898 6.379512 3.357321 2.058593 35 H 4.400857 4.958000 6.931422 2.533729 5.181282 36 H 4.822379 3.916882 5.456263 3.126053 5.120312 37 H 3.893476 4.630876 7.088350 3.855178 5.911135 38 H 5.144969 4.566561 6.340467 0.976652 2.465483 39 H 6.427111 4.495236 4.501500 2.331854 3.832424 40 H 6.973157 2.577306 2.611603 5.841860 5.044630 41 H 8.347284 5.199720 2.601035 4.762155 5.368719 42 H 5.781113 3.094373 5.749222 4.832959 2.128619 43 H 2.449355 6.825214 11.106874 6.073351 6.613651 44 H 7.958070 6.127111 6.627607 4.578430 3.128764 45 H 4.435178 8.713841 12.651424 6.959217 8.009392 46 H 4.893491 7.393841 10.047833 3.847205 5.988066 47 H 6.780615 10.862503 14.484503 8.413442 9.693094 48 H 7.109494 9.856990 12.293003 6.111575 8.124927 6 7 8 9 10 6 N 0.000000 7 N 5.117254 0.000000 8 N 6.985560 2.255300 0.000000 9 N 7.603008 10.710004 12.826160 0.000000 10 C 3.191381 2.945080 4.383166 10.308549 0.000000 11 C 2.483722 4.438948 5.825919 10.025458 1.556548 12 C 3.572434 2.419652 3.596792 10.386244 1.549796 13 C 4.631541 3.311431 4.126004 11.733798 1.531781 14 C 3.005293 5.365030 6.865301 10.069502 2.546800 15 C 1.297597 4.891339 6.464365 8.861670 2.529222 16 C 5.501216 4.152568 4.298469 12.859314 2.570147 17 C 5.440898 3.591817 4.417905 12.085274 2.544955 18 C 1.375836 5.982771 7.794076 6.859193 4.382549 19 C 6.832324 5.042358 4.745361 14.146976 3.860725 20 C 6.783244 4.579112 4.853183 13.434522 3.840058 21 C 6.065911 2.199277 1.324150 12.361972 3.507352 22 C 2.314975 6.420935 7.943362 7.767971 4.753124 23 C 7.360894 5.196009 4.986917 14.384489 4.326826 24 C 2.449015 6.709759 8.678928 5.391733 5.485057 25 C 6.431146 1.323528 1.353623 11.833973 4.039405 26 C 3.734809 7.910117 9.799652 4.832235 6.781905 27 C 2.828076 6.496647 8.632909 4.832436 5.530963 28 C 4.870238 8.772302 10.743647 3.509833 7.876988 29 C 4.212186 7.516906 9.686860 3.509830 6.824578 30 C 5.063535 8.599049 10.694621 2.592084 7.898137 31 C 6.457914 9.733795 11.846735 1.163544 9.214392 32 H 3.327943 4.925374 5.933725 10.930033 2.141517 33 H 2.999978 2.717625 4.209000 9.419757 2.165626 34 H 4.023528 3.298860 3.917513 11.049626 2.202774 35 H 2.764488 5.292398 7.051498 9.268914 2.819161 36 H 4.039538 5.460266 6.747598 11.021685 2.763193 37 H 3.252021 6.374522 7.830233 10.137556 3.497064 38 H 3.752560 1.945064 4.033504 9.616012 1.929757 39 H 5.199207 3.495490 4.751152 11.358106 2.709282 40 H 7.576733 5.867564 5.275051 15.005671 4.724236 41 H 7.518899 5.168297 5.456331 13.820838 4.711610 42 H 6.403654 3.227064 2.154215 12.974388 3.908375 43 H 3.358867 7.255813 8.682846 7.738122 5.766212 44 H 7.142479 2.102568 2.149697 12.020996 4.873414 45 H 4.093913 8.330777 10.071925 5.636191 7.082130 46 H 2.452408 5.729219 7.918484 5.653348 4.739164 47 H 5.836999 9.733486 11.646474 3.491130 8.862299 48 H 4.845971 7.645835 9.865063 3.491061 7.149344 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892238 3.854950 2.489409 0.000000 16 C 3.162893 3.070302 1.395404 3.827316 4.486855 17 C 3.561092 3.635192 1.395888 3.611514 4.890692 18 C 3.665201 4.404557 5.861331 4.277682 2.217233 19 C 4.445653 4.370775 2.449864 4.851217 5.829261 20 C 4.740913 4.791949 2.440274 4.675104 6.152066 21 C 4.803881 2.523855 3.402191 5.991626 5.401274 22 C 3.912913 4.504047 6.154575 4.781121 2.437224 23 C 5.074386 5.062534 2.795182 5.183256 6.522172 24 C 4.924596 5.528375 6.982788 5.318047 3.578056 25 C 5.570264 3.465740 4.006578 6.469776 6.135909 26 C 6.154007 6.680768 8.288422 6.583149 4.722124 27 C 5.200802 5.764168 6.971633 5.365763 4.115868 28 C 7.344293 7.807710 9.382833 7.655805 5.970290 29 C 6.562419 7.036377 8.237099 6.632473 5.501383 30 C 7.522430 7.965434 9.363146 7.679892 6.298551 31 C 8.895587 9.288203 10.656932 8.982952 7.708735 32 H 1.094772 2.806409 2.638827 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188157 2.618104 34 H 2.745514 1.088790 2.860910 4.219362 3.077390 35 H 2.164019 4.187899 3.522070 1.090998 2.739961 36 H 2.169371 4.235403 2.686578 1.093192 3.442218 37 H 2.165079 4.704693 4.007845 1.093086 2.733385 38 H 3.225357 2.418294 2.703003 3.786246 3.728869 39 H 3.746295 3.881241 2.131196 3.615211 4.907567 40 H 5.161662 5.049979 3.426969 5.635886 6.479564 41 H 5.624141 5.704415 3.426537 5.380063 7.007161 42 H 4.969633 2.862383 3.711722 6.238510 5.568652 43 H 4.949647 5.364374 7.153397 5.830691 3.498193 44 H 6.419482 4.448489 4.798628 7.183241 6.978315 45 H 6.339668 6.867379 8.570082 6.883514 4.849149 46 H 4.547174 5.149623 6.111834 4.615925 3.709167 47 H 8.285592 8.719490 10.374908 8.627789 6.868246 48 H 7.027725 7.464141 8.476823 6.967838 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762043 1.392013 8.096789 2.428527 0.000000 21 C 3.440341 4.090187 6.840854 4.147683 4.709686 22 C 6.648727 7.243263 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709849 1.467735 9.232580 9.085669 25 C 4.603367 4.080347 7.279770 5.198602 4.728399 26 C 9.106828 9.076648 2.508191 10.473588 10.449514 27 C 8.053826 7.461039 2.478592 9.350851 8.835712 28 C 10.293235 10.057258 3.777471 11.649736 11.440151 29 C 9.370148 8.619757 3.758572 10.646901 9.980084 30 C 10.414492 9.856385 4.267150 11.731824 11.230963 31 C 11.754095 11.065235 5.695663 13.054486 12.426876 32 H 2.755098 3.857367 4.315327 3.989274 4.830688 33 H 4.123354 4.468654 3.613363 5.446780 5.718557 34 H 2.909060 4.160995 4.714502 4.188934 5.155745 35 H 4.550453 3.809553 4.075334 5.572120 4.968412 36 H 3.361548 2.986918 5.339844 4.148420 3.837468 37 H 4.552373 4.617145 4.323417 5.521532 5.573075 38 H 3.982396 2.865928 4.858591 5.029573 4.178410 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869952 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348590 4.590954 7.110556 3.981126 5.089847 43 H 7.567559 8.279110 2.219712 8.922200 9.548592 44 H 5.484129 4.605309 7.995029 5.958832 5.139724 45 H 9.245923 9.484267 2.740926 10.618175 10.833797 46 H 7.275075 6.488349 2.666107 8.525880 7.851138 47 H 11.234542 11.094390 4.655269 12.600882 12.476667 48 H 9.697488 8.689223 4.628206 10.915649 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711898 8.835277 0.000000 24 C 7.860931 2.536322 9.745509 0.000000 25 C 2.089868 7.649835 5.229778 8.000720 0.000000 26 C 8.956970 3.029838 11.059242 1.403627 9.169879 27 C 7.984263 3.768231 9.670131 1.403630 7.769426 28 C 10.004170 4.411478 12.148411 2.425153 10.005278 29 C 9.140231 4.951304 10.892674 2.426029 8.734045 30 C 10.089620 5.212502 12.076069 2.799650 9.809713 31 C 11.325045 6.617339 13.335415 4.228189 10.895682 32 H 4.797989 4.233725 4.857406 5.688928 5.924695 33 H 3.247192 3.775437 6.101287 4.632166 3.889984 34 H 2.645731 4.498250 5.139475 5.982722 4.132621 35 H 6.304931 4.871685 5.719020 4.864293 6.452179 36 H 5.961839 5.803172 4.322743 6.375337 6.415590 37 H 6.876251 4.697687 5.948856 5.370246 7.496910 38 H 3.670964 5.579692 5.075819 5.536908 3.128994 39 H 4.553975 7.206637 3.374994 7.310127 4.102668 40 H 4.638247 8.531017 2.164101 9.965675 5.933385 41 H 5.519538 9.390190 2.146744 9.746182 5.203543 42 H 1.080768 6.923096 4.803475 8.248608 3.149764 43 H 7.584810 1.081203 9.808190 2.945844 8.443510 44 H 3.135220 8.478612 5.778392 8.579180 1.081219 45 H 9.135703 2.738508 11.322701 2.164575 9.573088 46 H 7.326397 4.029117 8.748948 2.148171 7.002376 47 H 10.886912 5.076504 13.148640 3.409850 10.947482 48 H 9.442727 5.892874 11.027645 3.411086 8.807768 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732462 4.912511 6.826575 6.151821 7.009430 34 H 7.025633 6.429354 8.245571 7.742271 8.564321 35 H 6.188043 4.660915 7.125916 5.841565 6.979951 36 H 7.661236 6.340434 8.715636 7.574488 8.680471 37 H 6.510336 5.573541 7.606827 6.817801 7.743588 38 H 6.875132 5.164603 7.722428 6.240708 7.449134 39 H 8.704191 6.881848 9.575599 7.946616 9.241723 40 H 11.150188 10.190974 12.375735 11.515072 12.545960 41 H 11.133129 9.364068 12.047980 10.426524 11.729429 42 H 9.280000 8.532279 10.409111 9.746177 10.623603 43 H 2.927462 4.311194 4.259349 5.312274 5.292581 44 H 9.751015 8.197536 10.478130 9.043683 10.156613 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149304 3.877401 1.085227 3.413108 2.159984 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324355 3.300738 0.000000 34 H 9.927302 2.577937 1.778456 0.000000 35 H 8.219186 3.061659 4.289987 4.727911 0.000000 36 H 9.955375 2.501112 4.743220 4.519873 1.775655 37 H 9.049418 2.483802 4.906070 4.855779 1.774296 38 H 8.614381 4.033245 2.566968 3.473979 3.487205 39 H 10.381475 4.310812 4.507700 4.621123 3.491351 40 H 13.895618 4.521079 6.125969 4.662366 6.452079 41 H 12.859532 5.809000 6.569864 6.159162 5.525960 42 H 11.906839 4.727139 3.640897 2.544182 6.712120 43 H 6.626590 5.172264 4.590853 5.263728 5.934408 44 H 11.148273 6.857779 4.779966 5.184239 7.047457 45 H 4.583062 6.842587 5.943772 7.048333 6.647943 46 H 4.597579 5.563231 4.414594 5.917230 3.817503 47 H 2.673750 8.957179 7.721317 9.091398 8.142061 48 H 2.673390 8.041715 6.638661 8.268516 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983695 4.822040 0.000000 39 H 3.134747 4.672893 2.394299 0.000000 40 H 4.960372 6.180205 6.006816 4.954214 0.000000 41 H 4.505690 6.274830 4.731283 2.501030 4.303223 42 H 6.195802 7.016226 4.496614 5.224561 4.234970 43 H 6.849167 5.674821 6.556658 8.261319 9.376369 44 H 7.091797 8.242653 3.647720 4.459270 6.724898 45 H 7.970266 6.712417 7.409647 9.223314 11.207303 46 H 5.513773 4.974111 4.243891 5.854389 9.416677 47 H 9.700542 8.515488 8.757874 10.637961 13.290576 48 H 7.821971 7.237297 6.325812 7.910759 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989436 0.000000 43 H 10.433081 7.587731 0.000000 44 H 5.408654 4.166922 9.274805 0.000000 45 H 11.589749 9.338257 2.281050 10.236588 0.000000 46 H 8.334826 7.937019 4.777707 7.401966 4.298911 47 H 13.105115 11.247269 4.716003 11.429497 2.459394 48 H 10.352019 10.137730 6.332130 8.997110 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349827092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0807258028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2285 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3343 2803. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000960 -0.000001656 -0.000001809 2 9 0.000000721 -0.000001274 0.000000946 3 9 -0.000000629 0.000000864 0.000002792 4 8 -0.000000358 0.000000740 0.000000357 5 7 0.000000604 -0.000000645 0.000002313 6 7 0.000000448 0.000000082 -0.000001404 7 7 -0.000000047 0.000000128 0.000002375 8 7 0.000000384 -0.000000542 0.000003874 9 7 -0.000000806 0.000001299 -0.000003496 10 6 0.000000221 -0.000000215 0.000000778 11 6 0.000000040 0.000000180 -0.000000581 12 6 0.000000608 -0.000000528 0.000001266 13 6 -0.000000236 0.000000354 0.000000710 14 6 -0.000000374 0.000000258 -0.000001426 15 6 0.000000473 -0.000000876 -0.000000476 16 6 -0.000000129 -0.000000485 0.000001861 17 6 -0.000000967 0.000001064 0.000001342 18 6 -0.000000036 -0.000000930 -0.000002150 19 6 0.000000397 -0.000000184 0.000002151 20 6 -0.000001150 0.000001309 0.000002195 21 6 0.000000507 -0.000000998 0.000003293 22 6 0.000001385 -0.000001581 -0.000001715 23 6 -0.000000487 0.000000804 0.000001729 24 6 0.000000504 -0.000000176 -0.000002121 25 6 -0.000000545 0.000000329 0.000004243 26 6 0.000000905 -0.000000757 -0.000002766 27 6 -0.000000458 0.000000746 -0.000002459 28 6 0.000000189 -0.000000526 -0.000002830 29 6 -0.000000726 0.000000951 -0.000002061 30 6 -0.000000225 0.000000616 -0.000003130 31 6 -0.000000816 0.000000810 -0.000002981 32 1 0.000000604 -0.000000735 -0.000000615 33 1 0.000000495 -0.000000760 0.000000892 34 1 0.000000937 -0.000001499 0.000001078 35 1 -0.000000663 0.000001148 -0.000001332 36 1 -0.000000561 0.000000892 -0.000000849 37 1 -0.000000290 0.000000454 -0.000002047 38 1 -0.000000647 0.000000878 0.000001369 39 1 -0.000001123 0.000001570 0.000001464 40 1 0.000000398 -0.000000710 0.000002034 41 1 -0.000001516 0.000002007 0.000002283 42 1 0.000000959 -0.000001387 0.000003166 43 1 0.000001665 -0.000002106 -0.000002268 44 1 -0.000000514 0.000000650 0.000004233 45 1 0.000001039 -0.000001465 -0.000003119 46 1 -0.000000575 0.000000947 -0.000001394 47 1 0.000000633 -0.000000746 -0.000003611 48 1 -0.000001199 0.000001701 -0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000102 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= -1.46D-11 DEPred=-2.48D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00159 0.00250 0.00297 0.00343 0.00616 Eigenvalues --- 0.00676 0.01018 0.01255 0.01487 0.01533 Eigenvalues --- 0.01815 0.01896 0.01927 0.02047 0.02062 Eigenvalues --- 0.02122 0.02129 0.02165 0.02172 0.02177 Eigenvalues --- 0.02188 0.02197 0.02205 0.02216 0.02223 Eigenvalues --- 0.02244 0.02256 0.02262 0.02280 0.02431 Eigenvalues --- 0.02473 0.02510 0.02752 0.03556 0.04052 Eigenvalues --- 0.04949 0.05075 0.05402 0.05616 0.05659 Eigenvalues --- 0.05681 0.05921 0.06576 0.06703 0.06878 Eigenvalues --- 0.07843 0.08527 0.08665 0.09175 0.12795 Eigenvalues --- 0.14192 0.15121 0.15493 0.15961 0.15992 Eigenvalues --- 0.16000 0.16003 0.16009 0.16011 0.16019 Eigenvalues --- 0.16065 0.16119 0.16172 0.16354 0.17215 Eigenvalues --- 0.17760 0.19477 0.20670 0.21850 0.22122 Eigenvalues --- 0.22558 0.22757 0.22995 0.23844 0.24169 Eigenvalues --- 0.24390 0.24736 0.24914 0.25019 0.25062 Eigenvalues --- 0.25300 0.25626 0.25866 0.26434 0.27798 Eigenvalues --- 0.27868 0.28869 0.30526 0.32159 0.32283 Eigenvalues --- 0.33013 0.33698 0.34206 0.34453 0.34463 Eigenvalues --- 0.34532 0.34650 0.34909 0.35116 0.35342 Eigenvalues --- 0.35361 0.35408 0.35476 0.35548 0.35578 Eigenvalues --- 0.35625 0.35914 0.36010 0.36118 0.36223 Eigenvalues --- 0.37196 0.41001 0.41709 0.42299 0.42644 Eigenvalues --- 0.43210 0.44771 0.45172 0.45562 0.46204 Eigenvalues --- 0.46554 0.46732 0.47161 0.47465 0.47699 Eigenvalues --- 0.48944 0.49167 0.49771 0.49852 0.52269 Eigenvalues --- 0.52792 0.53789 0.55197 0.56399 0.61419 Eigenvalues --- 0.63520 0.67068 1.26104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.10820086D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48810 0.51190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 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-0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.827039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632374 2.627217 2 9 0 -3.562716 -1.019391 1.751027 3 9 0 -6.953507 -0.906462 -1.481388 4 8 0 -0.769919 0.276129 -1.203121 5 7 0 -2.139453 1.986225 0.764317 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855721 2.696814 -0.348939 8 7 0 -3.727019 3.486209 0.631611 9 7 0 8.614127 0.926852 -1.746304 10 6 0 -1.497960 -0.215960 -0.101466 11 6 0 -0.872971 -1.582249 0.305328 12 6 0 -1.382472 0.793794 1.068546 13 6 0 -2.971774 -0.418662 -0.466350 14 6 0 -0.802243 -2.536017 -0.888551 15 6 0 0.489481 -1.405531 0.914392 16 6 0 -3.934363 -0.804112 0.467462 17 6 0 -3.417753 -0.207620 -1.772131 18 6 0 2.656133 -0.963917 1.077845 19 6 0 -5.274464 -0.974716 0.158354 20 6 0 -4.752260 -0.367604 -2.134343 21 6 0 -3.261641 2.458896 1.325458 22 6 0 2.412124 -1.233186 2.402277 23 6 0 -5.660249 -0.748765 -1.156405 24 6 0 3.943310 -0.572076 0.491431 25 6 0 -2.836585 3.584769 -0.383134 26 6 0 5.139768 -0.644752 1.221757 27 6 0 3.983328 -0.109715 -0.833257 28 6 0 6.342744 -0.258779 0.652453 29 6 0 5.180907 0.277416 -1.414436 30 6 0 6.368262 0.205828 -0.671541 31 6 0 7.606037 0.603039 -1.263877 32 1 0 -1.530801 -2.008694 1.069481 33 1 0 -0.332059 1.063931 1.199492 34 1 0 -1.766363 0.383442 2.001125 35 1 0 -0.133947 -2.135058 -1.652023 36 1 0 -1.794044 -2.674796 -1.326890 37 1 0 -0.424291 -3.510974 -0.570042 38 1 0 -0.985779 1.225714 -1.277564 39 1 0 -2.686396 0.084268 -2.517596 40 1 0 -5.988678 -1.270783 0.917953 41 1 0 -5.088639 -0.201823 -3.152056 42 1 0 -3.687839 2.036037 2.224127 43 1 0 3.095439 -1.208809 3.239825 44 1 0 -2.900925 4.328220 -1.165549 45 1 0 5.137316 -1.016735 2.241291 46 1 0 3.057956 -0.056540 -1.396693 47 1 0 7.264296 -0.319341 1.222358 48 1 0 5.204641 0.636844 -2.438256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545420 4.266741 6.301802 0.000000 5 N 4.998345 3.468862 6.048632 2.944633 0.000000 6 N 2.562168 5.332836 8.687363 3.058258 4.821425 7 N 5.869597 4.597159 6.344561 2.787168 1.350844 8 N 7.094659 4.645484 5.845558 4.734479 2.188133 9 N 9.345173 12.817749 15.677450 9.422251 11.093465 10 C 3.815709 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593713 2.916656 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109469 6.391006 2.829871 4.997078 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255424 9.944755 4.298645 5.639086 19 C 6.554956 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517135 5.730087 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040072 5.810713 23 C 7.506173 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624113 11.079010 5.079910 6.604497 25 C 7.016484 5.126422 6.190829 3.986299 2.087577 26 C 4.702662 8.726609 12.394466 6.453872 7.753603 27 C 4.966884 8.028002 10.984955 4.783203 6.665858 28 C 6.077045 9.995175 13.481953 7.370160 8.774978 29 C 6.285576 9.388973 12.192213 5.954577 7.826536 30 C 6.759459 10.295355 13.392632 7.158293 8.809808 31 C 8.183990 11.681736 14.639202 8.382553 10.049943 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241228 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292896 6.379515 3.357321 2.058593 35 H 4.400843 4.958016 6.931447 2.533732 5.181287 36 H 4.822373 3.916904 5.456275 3.126038 5.120310 37 H 3.893461 4.630881 7.088350 3.855179 5.911134 38 H 5.144991 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781118 3.094369 5.749237 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073368 6.613659 44 H 7.958092 6.127098 6.627599 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959231 8.009407 46 H 4.893489 7.393816 10.047832 3.847176 5.987981 47 H 6.780615 10.862492 14.484505 8.413450 9.693087 48 H 7.109493 9.856965 12.293004 6.111550 8.124840 6 7 8 9 10 6 N 0.000000 7 N 5.117240 0.000000 8 N 6.985540 2.255300 0.000000 9 N 7.603008 10.709954 12.826094 0.000000 10 C 3.191373 2.945078 4.383168 10.308531 0.000000 11 C 2.483722 4.438946 5.825918 10.025458 1.556547 12 C 3.572410 2.419651 3.596792 10.386197 1.549796 13 C 4.631537 3.311427 4.126007 11.733788 1.531782 14 C 3.005300 5.365028 6.865306 10.069520 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501210 4.152559 4.298464 12.859300 2.570149 17 C 5.440898 3.591818 4.417918 12.085274 2.544956 18 C 1.375836 5.982766 7.794061 6.859192 4.382545 19 C 6.832320 5.042349 4.745357 14.146966 3.860726 20 C 6.783246 4.579111 4.853195 13.434526 3.840059 21 C 6.065888 2.199277 1.324150 12.361907 3.507354 22 C 2.314976 6.420950 7.943364 7.767968 4.753129 23 C 7.360893 5.196003 4.986921 14.384487 4.326827 24 C 2.449016 6.709741 8.678898 5.391732 5.485049 25 C 6.431131 1.323528 1.353623 11.833915 4.039405 26 C 3.734806 7.910122 9.799645 4.832235 6.781903 27 C 2.828079 6.496589 8.632842 4.832435 5.530942 28 C 4.870237 8.772295 10.743626 3.509834 7.876983 29 C 4.212189 7.516842 9.686786 3.509829 6.824557 30 C 5.063536 8.599011 10.694569 2.592083 7.898123 31 C 6.457914 9.733749 11.846675 1.163544 9.214376 32 H 3.327943 4.925372 5.933722 10.930034 2.141516 33 H 2.999949 2.717626 4.209000 9.419700 2.165626 34 H 4.023499 3.298860 3.917513 11.049574 2.202773 35 H 2.764488 5.292402 7.051510 9.268926 2.819166 36 H 4.039541 5.460255 6.747600 11.021697 2.763188 37 H 3.252041 6.374521 7.830234 10.137597 3.497063 38 H 3.752555 1.945065 4.033508 9.615988 1.929756 39 H 5.199208 3.495496 4.751169 11.358109 2.709281 40 H 7.576729 5.867553 5.275042 15.005658 4.724238 41 H 7.518903 5.168299 5.456348 13.820848 4.711611 42 H 6.403630 3.227065 2.154215 12.974319 3.908380 43 H 3.358867 7.255832 8.682851 7.738116 5.766219 44 H 7.142467 2.102567 2.149697 12.020940 4.873413 45 H 4.093907 8.330805 10.071942 5.636192 7.082135 46 H 2.452415 5.729133 7.918395 5.653347 4.739134 47 H 5.836997 9.733493 11.646467 3.491131 8.862298 48 H 4.845975 7.645746 9.864964 3.491060 7.149316 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827328 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404539 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402196 5.991630 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528347 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680757 8.288422 6.583144 4.722122 27 C 5.200805 5.764113 6.971621 5.365789 4.115870 28 C 7.344291 7.807690 9.382831 7.655805 5.970289 29 C 6.562422 7.036320 8.237087 6.632500 5.501385 30 C 7.522430 7.965394 9.363139 7.679906 6.298551 31 C 8.895587 9.288158 10.656923 8.982968 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728876 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969634 2.862385 3.711732 6.238518 5.568643 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339661 6.867386 8.570084 6.883494 4.849144 46 H 4.547180 5.149550 6.111817 4.615967 3.709172 47 H 8.285589 8.719480 10.374908 8.627783 6.868244 48 H 7.027730 7.464071 8.476807 6.967875 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440339 4.090200 6.840834 4.147684 4.709700 22 C 6.648723 7.243269 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603358 4.080353 7.279763 5.198593 4.728403 26 C 9.106822 9.076653 2.508191 10.473583 10.449519 27 C 8.053812 7.461037 2.478592 9.350841 8.835713 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370133 8.619755 3.758572 10.646891 9.980086 30 C 10.414480 9.856386 4.267149 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054477 12.426880 32 H 2.755095 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613344 5.446781 5.718560 34 H 2.909060 4.160998 4.714476 4.188935 5.155749 35 H 4.550472 3.809570 4.075327 5.572142 4.968434 36 H 3.361566 2.986910 5.339844 4.148439 3.837467 37 H 4.552376 4.617141 4.323429 5.521535 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084343 6.524454 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348595 4.590971 7.110532 3.981134 5.089867 43 H 7.567555 8.279116 2.219712 8.922194 9.548596 44 H 5.484119 4.605312 7.995025 5.958820 5.139725 45 H 9.245920 9.484273 2.740925 10.618171 10.833801 46 H 7.275057 6.488342 2.666108 8.525869 7.851137 47 H 11.234537 11.094396 4.655269 12.600878 12.476673 48 H 9.697471 8.689219 4.628206 10.915638 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711906 8.835275 0.000000 24 C 7.860897 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229774 8.000700 0.000000 26 C 8.956956 3.029839 11.059243 1.403628 9.169882 27 C 7.984196 3.768229 9.670128 1.403630 7.769365 28 C 10.004145 4.411477 12.148411 2.425153 10.005268 29 C 9.140158 4.951301 10.892672 2.426028 8.733976 30 C 10.089567 5.212499 12.076068 2.799649 9.809670 31 C 11.324985 6.617336 13.335414 4.228188 10.895631 32 H 4.797988 4.233724 4.857399 5.688929 5.924693 33 H 3.247191 3.775444 6.101289 4.632132 3.889984 34 H 2.645731 4.498240 5.139479 5.982688 4.132621 35 H 6.304941 4.871673 5.719043 4.864292 6.452189 36 H 5.961844 5.803169 4.322754 6.375340 6.415584 37 H 6.876251 4.697685 5.948856 5.370269 7.496910 38 H 3.670968 5.579710 5.075817 5.536904 3.128997 39 H 4.553991 7.206645 3.374994 7.310132 4.102681 40 H 4.638243 8.531009 2.164101 9.965666 5.933372 41 H 5.519554 9.390195 2.146743 9.746188 5.203552 42 H 1.080768 6.923085 4.803490 8.248570 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478627 5.778385 8.579163 1.081219 45 H 9.135712 2.738510 11.322701 2.164574 9.573115 46 H 7.326310 4.029114 8.748943 2.148171 7.002288 47 H 10.886899 5.076504 13.148642 3.409850 10.947487 48 H 9.442634 5.892870 11.027642 3.411086 8.807673 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732450 4.912441 6.826552 6.151749 7.009380 34 H 7.025613 6.429297 8.245543 7.742213 8.564275 35 H 6.188029 4.660938 7.125908 5.841588 6.979959 36 H 7.661229 6.340453 8.715633 7.574508 8.680480 37 H 6.510340 5.573593 7.606840 6.817855 7.743623 38 H 6.875142 5.164572 7.722431 6.240675 7.449118 39 H 8.704199 6.881848 9.575607 7.946617 9.241727 40 H 11.150181 10.190963 12.375727 11.515060 12.545950 41 H 11.133137 9.364074 12.047989 10.426532 11.729438 42 H 9.279979 8.532212 10.409079 9.746104 10.623546 43 H 2.927463 4.311189 4.259347 5.312268 5.292576 44 H 9.751023 8.197477 10.478126 9.043615 10.156574 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324300 3.300744 0.000000 34 H 9.927252 2.577938 1.778457 0.000000 35 H 8.219196 3.061658 4.289979 4.727908 0.000000 36 H 9.955386 2.501116 4.743215 4.519875 1.775655 37 H 9.049457 2.483797 4.906069 4.855773 1.774296 38 H 8.614361 4.033245 2.566969 3.473979 3.487209 39 H 10.381479 4.310801 4.507703 4.621126 3.491363 40 H 13.895606 4.521077 6.125969 4.662368 6.452102 41 H 12.859542 5.808990 6.569867 6.159167 5.525981 42 H 11.906775 4.727141 3.640896 2.544183 6.712132 43 H 6.626584 5.172264 4.590865 5.263721 5.934395 44 H 11.148224 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842581 5.943785 7.048330 6.647913 46 H 4.597579 5.563237 4.414502 5.917161 3.817548 47 H 2.673750 8.957177 7.721306 9.091379 8.142045 48 H 2.673390 8.041720 6.638573 8.268446 6.066475 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672885 2.394301 0.000000 40 H 4.960396 6.180210 6.006812 4.954214 0.000000 41 H 4.505683 6.274825 4.731283 2.501032 4.303223 42 H 6.195815 7.016228 4.496619 5.224579 4.234975 43 H 6.849164 5.674817 6.556679 8.261329 9.376360 44 H 7.091788 8.242652 3.647722 4.459281 6.724882 45 H 7.970247 6.712398 7.409670 9.223322 11.207297 46 H 5.513805 4.974184 4.243838 5.854385 9.416664 47 H 9.700534 8.515491 8.757884 10.637971 13.290569 48 H 7.822000 7.237367 6.325763 7.910758 11.840337 41 42 43 44 45 41 H 0.000000 42 H 5.989458 0.000000 43 H 10.433087 7.587722 0.000000 44 H 5.408659 4.166922 9.274826 0.000000 45 H 11.589755 9.338258 2.281057 10.236622 0.000000 46 H 8.334831 7.936936 4.777700 7.401879 4.298911 47 H 13.105125 11.247248 4.716004 11.429508 2.459396 48 H 10.352028 10.137640 6.332122 8.997013 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356183857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813614713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001297 -0.000001742 -0.000001397 2 9 0.000000869 -0.000001231 0.000001104 3 9 -0.000000668 0.000000882 0.000002720 4 8 -0.000000563 0.000000753 0.000000562 5 7 0.000000251 -0.000000547 0.000002430 6 7 0.000000153 -0.000000177 -0.000001475 7 7 -0.000000113 0.000000229 0.000002663 8 7 0.000000288 -0.000000539 0.000004145 9 7 -0.000000849 0.000001229 -0.000003429 10 6 -0.000000064 0.000000026 0.000000607 11 6 0.000000153 -0.000000230 -0.000000648 12 6 0.000000503 -0.000000757 0.000001196 13 6 -0.000000187 0.000000264 0.000001161 14 6 -0.000000371 0.000000579 -0.000001281 15 6 0.000000458 -0.000000607 -0.000001116 16 6 0.000000212 -0.000000349 0.000001251 17 6 -0.000000788 0.000001123 0.000001554 18 6 0.000000520 -0.000000688 -0.000001880 19 6 0.000000086 -0.000000188 0.000001858 20 6 -0.000001013 0.000001337 0.000002025 21 6 0.000000602 -0.000000940 0.000003195 22 6 0.000001136 -0.000001581 -0.000001872 23 6 -0.000000532 0.000000662 0.000002274 24 6 0.000000282 -0.000000286 -0.000002226 25 6 -0.000000251 0.000000230 0.000003717 26 6 0.000000569 -0.000000744 -0.000002832 27 6 -0.000000389 0.000000566 -0.000001911 28 6 0.000000328 -0.000000355 -0.000003155 29 6 -0.000000638 0.000000983 -0.000002245 30 6 -0.000000328 0.000000504 -0.000002849 31 6 -0.000000565 0.000000939 -0.000003188 32 1 0.000000543 -0.000000751 -0.000000565 33 1 0.000000580 -0.000000813 0.000000890 34 1 0.000000959 -0.000001352 0.000001109 35 1 -0.000000756 0.000001072 -0.000001309 36 1 -0.000000578 0.000000842 -0.000000890 37 1 -0.000000215 0.000000359 -0.000002094 38 1 -0.000000612 0.000000823 0.000001317 39 1 -0.000001183 0.000001628 0.000001348 40 1 0.000000469 -0.000000698 0.000002010 41 1 -0.000001483 0.000002015 0.000002293 42 1 0.000001048 -0.000001519 0.000003087 43 1 0.000001557 -0.000002121 -0.000002244 44 1 -0.000000591 0.000000720 0.000004266 45 1 0.000001084 -0.000001428 -0.000003074 46 1 -0.000000658 0.000000943 -0.000001462 47 1 0.000000598 -0.000000726 -0.000003621 48 1 -0.000001148 0.000001654 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004266 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= 1.82D-12 DEPred=-2.83D-11 R=-6.43D-02 Trust test=-6.43D-02 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00205 0.00318 0.00379 0.00604 Eigenvalues --- 0.00677 0.01024 0.01227 0.01482 0.01535 Eigenvalues --- 0.01818 0.01894 0.01925 0.02045 0.02062 Eigenvalues --- 0.02122 0.02129 0.02168 0.02171 0.02173 Eigenvalues --- 0.02189 0.02197 0.02204 0.02216 0.02223 Eigenvalues --- 0.02244 0.02256 0.02261 0.02281 0.02436 Eigenvalues --- 0.02482 0.02511 0.02747 0.03519 0.04072 Eigenvalues --- 0.04954 0.05184 0.05384 0.05619 0.05660 Eigenvalues --- 0.05683 0.05919 0.06595 0.06709 0.06906 Eigenvalues --- 0.07882 0.08521 0.08692 0.09182 0.12856 Eigenvalues --- 0.14468 0.15166 0.15681 0.15958 0.15990 Eigenvalues --- 0.16000 0.16003 0.16009 0.16011 0.16020 Eigenvalues --- 0.16062 0.16124 0.16197 0.16356 0.17242 Eigenvalues --- 0.17790 0.19710 0.20564 0.21985 0.22168 Eigenvalues --- 0.22558 0.22763 0.23207 0.23918 0.24177 Eigenvalues --- 0.24489 0.24715 0.24913 0.25016 0.25066 Eigenvalues --- 0.25338 0.25666 0.25870 0.26464 0.27810 Eigenvalues --- 0.28016 0.28866 0.30541 0.32194 0.32325 Eigenvalues --- 0.33027 0.33724 0.34211 0.34455 0.34468 Eigenvalues --- 0.34578 0.34654 0.34901 0.35186 0.35343 Eigenvalues --- 0.35360 0.35413 0.35487 0.35550 0.35584 Eigenvalues --- 0.35633 0.35914 0.35997 0.36122 0.36246 Eigenvalues --- 0.37247 0.41103 0.41736 0.42341 0.42906 Eigenvalues --- 0.43311 0.44865 0.45005 0.45567 0.46237 Eigenvalues --- 0.46554 0.46829 0.47167 0.47473 0.47712 Eigenvalues --- 0.49034 0.49244 0.49797 0.49948 0.52265 Eigenvalues --- 0.52978 0.53883 0.55515 0.56444 0.61487 Eigenvalues --- 0.63487 0.67292 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.86465588D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71210 0.28790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 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0.00000 -0.00000 0.00000 -0.00000 3.13994 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.315392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632363 2.627219 2 9 0 -3.562718 -1.019399 1.751024 3 9 0 -6.953503 -0.906465 -1.481398 4 8 0 -0.769918 0.276138 -1.203114 5 7 0 -2.139461 1.986225 0.764325 6 7 0 1.556498 -1.068162 0.257566 7 7 0 -1.855727 2.696818 -0.348928 8 7 0 -3.727032 3.486204 0.631619 9 7 0 8.614133 0.926831 -1.746312 10 6 0 -1.497960 -0.215956 -0.101462 11 6 0 -0.872969 -1.582245 0.305328 12 6 0 -1.382478 0.793795 1.068552 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802240 -2.536011 -0.888553 15 6 0 0.489482 -1.405526 0.914393 16 6 0 -3.934363 -0.804116 0.467459 17 6 0 -3.417751 -0.207614 -1.772132 18 6 0 2.656134 -0.963913 1.077845 19 6 0 -5.274463 -0.974722 0.158347 20 6 0 -4.752256 -0.367600 -2.134347 21 6 0 -3.261652 2.458890 1.325463 22 6 0 2.412125 -1.233177 2.402277 23 6 0 -5.660246 -0.748767 -1.156412 24 6 0 3.943313 -0.572075 0.491430 25 6 0 -2.836594 3.584770 -0.383123 26 6 0 5.139769 -0.644740 1.221760 27 6 0 3.983333 -0.109732 -0.833265 28 6 0 6.342745 -0.258772 0.652454 29 6 0 5.180913 0.277394 -1.414446 30 6 0 6.368266 0.205819 -0.671546 31 6 0 7.606042 0.603023 -1.263884 32 1 0 -1.530799 -2.008693 1.069480 33 1 0 -0.332065 1.063934 1.199501 34 1 0 -1.766369 0.383439 2.001129 35 1 0 -0.133946 -2.135048 -1.652025 36 1 0 -1.794041 -2.674791 -1.326891 37 1 0 -0.424284 -3.510967 -0.570046 38 1 0 -0.985780 1.225723 -1.277555 39 1 0 -2.686392 0.084278 -2.517594 40 1 0 -5.988678 -1.270794 0.917944 41 1 0 -5.088634 -0.201815 -3.152060 42 1 0 -3.687852 2.036026 2.224129 43 1 0 3.095439 -1.208798 3.239826 44 1 0 -2.900934 4.328224 -1.165536 45 1 0 5.137315 -1.016708 2.241299 46 1 0 3.057962 -0.056566 -1.396703 47 1 0 7.264296 -0.319323 1.222363 48 1 0 5.204649 0.636808 -2.438270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545415 4.266741 6.301803 0.000000 5 N 4.998339 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058259 4.821431 7 N 5.869590 4.597160 6.344562 2.787169 1.350844 8 N 7.094654 4.645484 5.845554 4.734478 2.188133 9 N 9.345173 12.817756 15.677450 9.422255 11.093484 10 C 3.815706 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593708 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952755 4.109467 6.391003 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255427 9.944755 4.298644 5.639091 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884148 3.517134 5.730083 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040068 5.810712 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624117 11.079010 5.079911 6.604506 25 C 7.016478 5.126422 6.190827 3.986299 2.087577 26 C 4.702662 8.726612 12.394466 6.453870 7.753606 27 C 4.966884 8.028009 10.984956 4.783208 6.665878 28 C 6.077045 9.995180 13.481953 7.370159 8.774984 29 C 6.285576 9.388980 12.192214 5.954583 7.826559 30 C 6.759460 10.295361 13.392632 7.158295 8.809824 31 C 8.183991 11.681743 14.639202 8.382557 10.049961 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241220 3.883500 7.410340 2.566106 2.075254 34 H 3.293692 2.292897 6.379515 3.357321 2.058593 35 H 4.400846 4.958013 6.931443 2.533732 5.181286 36 H 4.822375 3.916900 5.456272 3.126041 5.120310 37 H 3.893465 4.630879 7.088349 3.855179 5.911134 38 H 5.144985 4.566560 6.340465 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781115 3.094367 5.749232 4.832964 2.128620 43 H 2.449356 6.825208 11.106872 6.073363 6.613657 44 H 7.958086 6.127099 6.627598 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959227 8.009402 46 H 4.893490 7.393824 10.047833 3.847186 5.988008 47 H 6.780615 10.862496 14.484504 8.413448 9.693090 48 H 7.109493 9.856973 12.293005 6.111558 8.124869 6 7 8 9 10 6 N 0.000000 7 N 5.117245 0.000000 8 N 6.985546 2.255300 0.000000 9 N 7.603008 10.709972 12.826117 0.000000 10 C 3.191375 2.945079 4.383167 10.308536 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572417 2.419651 3.596791 10.386211 1.549796 13 C 4.631539 3.311427 4.126004 11.733792 1.531782 14 C 3.005298 5.365029 6.865304 10.069513 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152560 4.298462 12.859305 2.570148 17 C 5.440898 3.591818 4.417913 12.085274 2.544956 18 C 1.375836 5.982769 7.794066 6.859192 4.382546 19 C 6.832321 5.042350 4.745354 14.146969 3.860726 20 C 6.783245 4.579111 4.853190 13.434525 3.840059 21 C 6.065895 2.199277 1.324150 12.361929 3.507353 22 C 2.314976 6.420947 7.943364 7.767968 4.753127 23 C 7.360893 5.196003 4.986917 14.384488 4.326827 24 C 2.449016 6.709749 8.678909 5.391732 5.485052 25 C 6.431137 1.323528 1.353623 11.833937 4.039404 26 C 3.734807 7.910123 9.799649 4.832235 6.781904 27 C 2.828078 6.496610 8.632865 4.832435 5.530949 28 C 4.870237 8.772299 10.743635 3.509834 7.876985 29 C 4.212188 7.516865 9.686812 3.509829 6.824564 30 C 5.063535 8.599025 10.694588 2.592083 7.898127 31 C 6.457914 9.733766 11.846697 1.163544 9.214381 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999958 2.717626 4.209000 9.419717 2.165626 34 H 4.023507 3.298860 3.917513 11.049588 2.202773 35 H 2.764486 5.292403 7.051508 9.268920 2.819166 36 H 4.039539 5.460257 6.747597 11.021691 2.763189 37 H 3.252036 6.374521 7.830232 10.137586 3.497063 38 H 3.752557 1.945066 4.033507 9.615997 1.929756 39 H 5.199207 3.495495 4.751165 11.358109 2.709281 40 H 7.576731 5.867554 5.275040 15.005662 4.724237 41 H 7.518902 5.168299 5.456342 13.820846 4.711611 42 H 6.403637 3.227065 2.154215 12.974342 3.908379 43 H 3.358867 7.255828 8.682851 7.738117 5.766217 44 H 7.142472 2.102567 2.149697 12.020963 4.873413 45 H 4.093909 8.330798 10.071937 5.636192 7.082133 46 H 2.452413 5.729163 7.918425 5.653347 4.739144 47 H 5.836998 9.733493 11.646471 3.491130 8.862298 48 H 4.845974 7.645777 9.864998 3.491060 7.149325 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404544 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402193 5.991628 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528355 6.982785 5.318051 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680760 8.288422 6.583145 4.722122 27 C 5.200804 5.764130 6.971626 5.365780 4.115870 28 C 7.344291 7.807695 9.382832 7.655804 5.970289 29 C 6.562421 7.036338 8.237091 6.632491 5.501385 30 C 7.522430 7.965406 9.363141 7.679901 6.298551 31 C 8.895586 9.288172 10.656926 8.982963 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077378 35 H 2.164018 4.187898 3.522084 1.090998 2.739957 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161664 5.049979 3.426969 5.635898 6.479562 41 H 5.624139 5.704419 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568645 43 H 4.949647 5.364378 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339663 6.867383 8.570083 6.883499 4.849145 46 H 4.547178 5.149573 6.111823 4.615953 3.709171 47 H 8.285590 8.719483 10.374908 8.627785 6.868244 48 H 7.027729 7.464093 8.476813 6.967863 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090196 6.840840 4.147681 4.709695 22 C 6.648724 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085671 25 C 4.603358 4.080351 7.279767 5.198592 4.728400 26 C 9.106824 9.076652 2.508191 10.473584 10.449518 27 C 8.053817 7.461038 2.478592 9.350845 8.835713 28 C 10.293230 10.057262 3.777470 11.649733 11.440156 29 C 9.370138 8.619756 3.758572 10.646895 9.980086 30 C 10.414484 9.856386 4.267150 11.731818 11.230967 31 C 11.754086 11.065237 5.695662 13.054480 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468656 3.613350 5.446781 5.718559 34 H 2.909061 4.160998 4.714483 4.188935 5.155749 35 H 4.550469 3.809567 4.075327 5.572138 4.968430 36 H 3.361562 2.986911 5.339843 4.148434 3.837467 37 H 4.552374 4.617141 4.323426 5.521534 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590967 7.110539 3.981130 5.089861 43 H 7.567557 8.279114 2.219712 8.922196 9.548595 44 H 5.484119 4.605310 7.995028 5.958820 5.139722 45 H 9.245920 9.484271 2.740925 10.618172 10.833800 46 H 7.275063 6.488345 2.666108 8.525873 7.851138 47 H 11.234539 11.094395 4.655269 12.600879 12.476672 48 H 9.697477 8.689221 4.628206 10.915642 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860908 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229773 8.000708 0.000000 26 C 8.956961 3.029838 11.059243 1.403628 9.169883 27 C 7.984218 3.768230 9.670130 1.403630 7.769387 28 C 10.004153 4.411477 12.148411 2.425153 10.005274 29 C 9.140183 4.951302 10.892673 2.426029 8.734002 30 C 10.089585 5.212500 12.076069 2.799649 9.809687 31 C 11.325005 6.617337 13.335415 4.228188 10.895651 32 H 4.797987 4.233724 4.857401 5.688929 5.924692 33 H 3.247191 3.775443 6.101289 4.632143 3.889984 34 H 2.645731 4.498242 5.139478 5.982697 4.132621 35 H 6.304939 4.871674 5.719039 4.864290 6.452188 36 H 5.961841 5.803170 4.322751 6.375338 6.415584 37 H 6.876249 4.697686 5.948855 5.370263 7.496910 38 H 3.670967 5.579705 5.075817 5.536907 3.128997 39 H 4.553987 7.206643 3.374994 7.310131 4.102678 40 H 4.638241 8.531011 2.164101 9.965669 5.933372 41 H 5.519550 9.390194 2.146743 9.746187 5.203549 42 H 1.080768 6.923087 4.803485 8.248582 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443522 44 H 3.135220 8.478624 5.778383 8.579171 1.081219 45 H 9.135709 2.738509 11.322701 2.164574 9.573109 46 H 7.326339 4.029115 8.748945 2.148171 7.002319 47 H 10.886904 5.076504 13.148642 3.409850 10.947488 48 H 9.442665 5.892871 11.027644 3.411086 8.807707 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512866 8.386326 33 H 5.732454 4.912463 6.826559 6.151771 7.009395 34 H 7.025618 6.429314 8.245550 7.742230 8.564288 35 H 6.188031 4.660929 7.125908 5.841579 6.979954 36 H 7.661231 6.340445 8.715633 7.574500 8.680475 37 H 6.510339 5.573578 7.606837 6.817839 7.743613 38 H 6.875140 5.164583 7.722431 6.240687 7.449124 39 H 8.704197 6.881849 9.575605 7.946617 9.241727 40 H 11.150183 10.190967 12.375730 11.515064 12.545953 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279985 8.532234 10.409089 9.746128 10.623564 43 H 2.927462 4.311191 4.259348 5.312270 5.292577 44 H 9.751023 8.197499 10.478131 9.043641 10.156591 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324317 3.300743 0.000000 34 H 9.927266 2.577937 1.778457 0.000000 35 H 8.219191 3.061658 4.289981 4.727908 0.000000 36 H 9.955381 2.501116 4.743216 4.519874 1.775655 37 H 9.049446 2.483797 4.906070 4.855773 1.774296 38 H 8.614369 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621126 3.491361 40 H 13.895610 4.521078 6.125969 4.662368 6.452098 41 H 12.859540 5.808992 6.569867 6.159166 5.525977 42 H 11.906795 4.727139 3.640897 2.544183 6.712129 43 H 6.626586 5.172264 4.590863 5.263722 5.934397 44 H 11.148244 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842582 5.943781 7.048329 6.647920 46 H 4.597579 5.563235 4.414531 5.917182 3.817532 47 H 2.673750 8.957178 7.721310 9.091383 8.142047 48 H 2.673390 8.041719 6.638601 8.268467 6.066462 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822041 0.000000 39 H 3.134729 4.672886 2.394300 0.000000 40 H 4.960391 6.180208 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501032 4.303223 42 H 6.195810 7.016226 4.496618 5.224575 4.234971 43 H 6.849165 5.674819 6.556674 8.261326 9.376363 44 H 7.091789 8.242652 3.647722 4.459278 6.724883 45 H 7.970252 6.712404 7.409664 9.223320 11.207299 46 H 5.513793 4.974162 4.243856 5.854387 9.416668 47 H 9.700535 8.515491 8.757883 10.637968 13.290571 48 H 7.821989 7.237347 6.325780 7.910759 11.840342 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433085 7.587724 0.000000 44 H 5.408656 4.166922 9.274822 0.000000 45 H 11.589754 9.338257 2.281054 10.236614 0.000000 46 H 8.334830 7.936962 4.777703 7.401910 4.298911 47 H 13.105123 11.247255 4.716003 11.429508 2.459396 48 H 10.352026 10.137670 6.332124 8.997049 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354564027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811994815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2522 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2620 2160. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001250 -0.000001744 -0.000001457 2 9 0.000000850 -0.000001215 0.000001048 3 9 -0.000000679 0.000000879 0.000002725 4 8 -0.000000575 0.000000775 0.000000534 5 7 0.000000347 -0.000000574 0.000002380 6 7 0.000000162 -0.000000152 -0.000001400 7 7 -0.000000183 0.000000191 0.000002667 8 7 0.000000272 -0.000000453 0.000004079 9 7 -0.000000861 0.000001243 -0.000003422 10 6 -0.000000005 0.000000001 0.000000641 11 6 0.000000173 -0.000000194 -0.000000597 12 6 0.000000510 -0.000000734 0.000001211 13 6 -0.000000188 0.000000270 0.000001126 14 6 -0.000000371 0.000000552 -0.000001283 15 6 0.000000464 -0.000000632 -0.000001097 16 6 0.000000216 -0.000000391 0.000001391 17 6 -0.000000852 0.000001116 0.000001486 18 6 0.000000506 -0.000000700 -0.000001909 19 6 0.000000091 -0.000000181 0.000001880 20 6 -0.000001007 0.000001331 0.000002050 21 6 0.000000629 -0.000000936 0.000003200 22 6 0.000001185 -0.000001578 -0.000001908 23 6 -0.000000512 0.000000696 0.000002184 24 6 0.000000274 -0.000000285 -0.000002216 25 6 -0.000000250 0.000000205 0.000003776 26 6 0.000000570 -0.000000769 -0.000002838 27 6 -0.000000413 0.000000580 -0.000001907 28 6 0.000000309 -0.000000410 -0.000003036 29 6 -0.000000747 0.000000993 -0.000002282 30 6 -0.000000372 0.000000499 -0.000002831 31 6 -0.000000421 0.000000971 -0.000003257 32 1 0.000000540 -0.000000743 -0.000000578 33 1 0.000000557 -0.000000807 0.000000889 34 1 0.000000952 -0.000001369 0.000001113 35 1 -0.000000747 0.000001078 -0.000001318 36 1 -0.000000587 0.000000843 -0.000000895 37 1 -0.000000219 0.000000359 -0.000002095 38 1 -0.000000598 0.000000827 0.000001309 39 1 -0.000001174 0.000001613 0.000001362 40 1 0.000000461 -0.000000695 0.000002025 41 1 -0.000001478 0.000002006 0.000002306 42 1 0.000001030 -0.000001527 0.000003127 43 1 0.000001568 -0.000002118 -0.000002242 44 1 -0.000000593 0.000000717 0.000004263 45 1 0.000001087 -0.000001442 -0.000003091 46 1 -0.000000641 0.000000958 -0.000001453 47 1 0.000000615 -0.000000736 -0.000003631 48 1 -0.000001142 0.000001684 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004263 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000020 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= -3.46D-11 DEPred=-4.32D-12 R= 8.01D+00 Trust test= 8.01D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00234 0.00296 0.00337 0.00612 Eigenvalues --- 0.00672 0.01019 0.01268 0.01486 0.01534 Eigenvalues --- 0.01816 0.01894 0.01929 0.02046 0.02062 Eigenvalues --- 0.02122 0.02129 0.02166 0.02172 0.02176 Eigenvalues --- 0.02188 0.02197 0.02205 0.02216 0.02223 Eigenvalues --- 0.02244 0.02256 0.02262 0.02283 0.02432 Eigenvalues --- 0.02472 0.02510 0.02753 0.03547 0.04057 Eigenvalues --- 0.04948 0.05100 0.05397 0.05617 0.05658 Eigenvalues --- 0.05682 0.05921 0.06581 0.06704 0.06904 Eigenvalues --- 0.07844 0.08528 0.08686 0.09178 0.12816 Eigenvalues --- 0.14188 0.15132 0.15520 0.15960 0.15991 Eigenvalues --- 0.16000 0.16003 0.16009 0.16010 0.16017 Eigenvalues --- 0.16065 0.16120 0.16186 0.16356 0.17233 Eigenvalues --- 0.17778 0.19507 0.20665 0.21876 0.22128 Eigenvalues --- 0.22557 0.22758 0.23017 0.23868 0.24158 Eigenvalues --- 0.24431 0.24744 0.24917 0.25019 0.25077 Eigenvalues --- 0.25307 0.25645 0.25863 0.26445 0.27800 Eigenvalues --- 0.27918 0.28868 0.30536 0.32161 0.32286 Eigenvalues --- 0.33012 0.33714 0.34207 0.34454 0.34466 Eigenvalues --- 0.34554 0.34655 0.34906 0.35146 0.35343 Eigenvalues --- 0.35361 0.35411 0.35482 0.35551 0.35586 Eigenvalues --- 0.35635 0.35915 0.35999 0.36114 0.36232 Eigenvalues --- 0.37268 0.40905 0.41686 0.42305 0.42625 Eigenvalues --- 0.43221 0.44816 0.45084 0.45553 0.46230 Eigenvalues --- 0.46556 0.46751 0.47230 0.47470 0.47706 Eigenvalues --- 0.48998 0.49205 0.49779 0.49946 0.52230 Eigenvalues --- 0.52805 0.53812 0.55201 0.56420 0.61448 Eigenvalues --- 0.63461 0.67039 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.24240419D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53510777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 1.06849 0.00000 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0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.447152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632384 2.627217 2 9 0 -3.562713 -1.019381 1.751033 3 9 0 -6.953511 -0.906459 -1.481377 4 8 0 -0.769920 0.276119 -1.203128 5 7 0 -2.139445 1.986226 0.764306 6 7 0 1.556494 -1.068167 0.257568 7 7 0 -1.855713 2.696810 -0.348954 8 7 0 -3.727008 3.486213 0.631597 9 7 0 8.614121 0.926875 -1.746294 10 6 0 -1.497959 -0.215964 -0.101469 11 6 0 -0.872973 -1.582253 0.305329 12 6 0 -1.382466 0.793795 1.068538 13 6 0 -2.971774 -0.418664 -0.466349 14 6 0 -0.802247 -2.536026 -0.888546 15 6 0 0.489479 -1.405536 0.914393 16 6 0 -3.934363 -0.804107 0.467467 17 6 0 -3.417756 -0.207628 -1.772130 18 6 0 2.656131 -0.963922 1.077845 19 6 0 -5.274465 -0.974709 0.158362 20 6 0 -4.752263 -0.367611 -2.134339 21 6 0 -3.261631 2.458902 1.325447 22 6 0 2.412124 -1.233195 2.402277 23 6 0 -5.660252 -0.748764 -1.156397 24 6 0 3.943308 -0.572076 0.491433 25 6 0 -2.836575 3.584766 -0.383150 26 6 0 5.139769 -0.644778 1.221750 27 6 0 3.983320 -0.109685 -0.833245 28 6 0 6.342745 -0.258799 0.652448 29 6 0 5.180899 0.277452 -1.414422 30 6 0 6.368258 0.205840 -0.671536 31 6 0 7.606032 0.603057 -1.263869 32 1 0 -1.530804 -2.008694 1.069484 33 1 0 -0.332052 1.063929 1.199480 34 1 0 -1.766355 0.383447 2.001120 35 1 0 -0.133949 -2.135070 -1.652019 36 1 0 -1.794048 -2.674803 -1.326885 37 1 0 -0.424297 -3.510982 -0.570034 38 1 0 -0.985777 1.225704 -1.277574 39 1 0 -2.686399 0.084254 -2.517598 40 1 0 -5.988678 -1.270771 0.917964 41 1 0 -5.088644 -0.201834 -3.152052 42 1 0 -3.687828 2.036047 2.224118 43 1 0 3.095440 -1.208817 3.239824 44 1 0 -2.900915 4.328215 -1.165569 45 1 0 5.137320 -1.016786 2.241275 46 1 0 3.057945 -0.056491 -1.396674 47 1 0 7.264299 -0.319380 1.222346 48 1 0 5.204629 0.636904 -2.438234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545426 4.266741 6.301802 0.000000 5 N 4.998352 3.468861 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687362 3.058257 4.821417 7 N 5.869604 4.597158 6.344562 2.787168 1.350844 8 N 7.094666 4.645482 5.845558 4.734479 2.188133 9 N 9.345172 12.817741 15.677450 9.422247 11.093445 10 C 3.815713 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593720 2.916656 6.358417 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952749 4.109473 6.391008 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298647 5.639081 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557358 21 C 5.884159 3.517133 5.730086 4.167356 1.340747 22 C 1.712500 6.014027 10.144192 5.040077 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624108 11.079009 5.079910 6.604487 25 C 7.016492 5.126420 6.190829 3.986299 2.087577 26 C 4.702662 8.726607 12.394467 6.453876 7.753606 27 C 4.966883 8.027992 10.984953 4.783195 6.665829 28 C 6.077045 9.995172 13.481954 7.370162 8.774975 29 C 6.285575 9.388964 12.192212 5.954569 7.826506 30 C 6.759458 10.295348 13.392631 7.158290 8.809791 31 C 8.183989 11.681730 14.639202 8.382550 10.049924 32 H 2.797387 2.360488 6.093239 3.311205 4.052526 33 H 3.241237 3.883499 7.410340 2.566106 2.075254 34 H 3.293701 2.292896 6.379516 3.357321 2.058593 35 H 4.400840 4.958019 6.931452 2.533731 5.181286 36 H 4.822371 3.916910 5.456278 3.126035 5.120311 37 H 3.893455 4.630884 7.088352 3.855178 5.911133 38 H 5.144997 4.566559 6.340466 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832434 40 H 6.973148 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368729 42 H 5.781124 3.094367 5.749237 4.832965 2.128620 43 H 2.449357 6.825202 11.106870 6.073373 6.613661 44 H 7.958100 6.127097 6.627600 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959238 8.009422 46 H 4.893488 7.393804 10.047829 3.847160 5.987937 47 H 6.780615 10.862491 14.484506 8.413455 9.693092 48 H 7.109491 9.856953 12.293002 6.111537 8.124799 6 7 8 9 10 6 N 0.000000 7 N 5.117233 0.000000 8 N 6.985533 2.255300 0.000000 9 N 7.603009 10.709933 12.826069 0.000000 10 C 3.191370 2.945079 4.383168 10.308525 0.000000 11 C 2.483722 4.438946 5.825918 10.025459 1.556547 12 C 3.572403 2.419651 3.596792 10.386181 1.549796 13 C 4.631536 3.311428 4.126007 11.733784 1.531782 14 C 3.005303 5.365027 6.865306 10.069528 2.546801 15 C 1.297597 4.891341 6.464359 8.861670 2.529223 16 C 5.501208 4.152559 4.298463 12.859295 2.570149 17 C 5.440898 3.591820 4.417918 12.085273 2.544956 18 C 1.375836 5.982763 7.794055 6.859192 4.382543 19 C 6.832319 5.042349 4.745356 14.146963 3.860726 20 C 6.783245 4.579113 4.853196 13.434526 3.840059 21 C 6.065880 2.199277 1.324150 12.361884 3.507354 22 C 2.314976 6.420953 7.943366 7.767967 4.753130 23 C 7.360892 5.196004 4.986921 14.384486 4.326827 24 C 2.449016 6.709732 8.678888 5.391732 5.485046 25 C 6.431124 1.323528 1.353623 11.833891 4.039405 26 C 3.734805 7.910126 9.799648 4.832235 6.781904 27 C 2.828081 6.496558 8.632810 4.832435 5.530933 28 C 4.870236 8.772294 10.743624 3.509834 7.876983 29 C 4.212191 7.516810 9.686751 3.509829 6.824547 30 C 5.063536 8.598994 10.694550 2.592084 7.898118 31 C 6.457915 9.733730 11.846652 1.163544 9.214370 32 H 3.327944 4.925373 5.933722 10.930035 2.141516 33 H 2.999940 2.717626 4.209000 9.419680 2.165626 34 H 4.023492 3.298860 3.917513 11.049557 2.202773 35 H 2.764490 5.292402 7.051511 9.268933 2.819166 36 H 4.039543 5.460255 6.747601 11.021704 2.763188 37 H 3.252046 6.374521 7.830234 10.137611 3.497063 38 H 3.752551 1.945065 4.033507 9.615978 1.929756 39 H 5.199208 3.495498 4.751171 11.358110 2.709281 40 H 7.576728 5.867553 5.275041 15.005654 4.724238 41 H 7.518903 5.168301 5.456349 13.820850 4.711611 42 H 6.403622 3.227065 2.154215 12.974297 3.908380 43 H 3.358867 7.255837 8.682854 7.738113 5.766221 44 H 7.142461 2.102567 2.149697 12.020916 4.873413 45 H 4.093904 8.330822 10.071960 5.636193 7.082139 46 H 2.452419 5.729086 7.918347 5.653347 4.739119 47 H 5.836996 9.733500 11.646474 3.491131 8.862299 48 H 4.845977 7.645701 9.864916 3.491060 7.149303 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486851 17 C 3.561089 3.635196 1.395888 3.611516 4.890693 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445654 4.370776 2.449864 4.851233 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401265 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528338 6.982781 5.318057 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135908 26 C 6.154003 6.680758 8.288422 6.583139 4.722120 27 C 5.200807 5.764089 6.971615 5.365803 4.115871 28 C 7.344290 7.807686 9.382831 7.655803 5.970288 29 C 6.562424 7.036296 8.237081 6.632513 5.501386 30 C 7.522431 7.965380 9.363135 7.679912 6.298551 31 C 8.895588 9.288143 10.656919 8.982976 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860912 4.219360 3.077373 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746289 3.881245 2.131195 3.615205 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624138 5.704421 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711732 6.238518 5.568641 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339658 6.867396 8.570087 6.883482 4.849141 46 H 4.547184 5.149516 6.111808 4.615990 3.709174 47 H 8.285588 8.719482 10.374910 8.627778 6.868243 48 H 7.027733 7.464040 8.476799 6.967895 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440338 4.090201 6.840828 4.147683 4.709700 22 C 6.648721 7.243270 1.373378 8.011593 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232572 9.085672 25 C 4.603358 4.080354 7.279759 5.198592 4.728404 26 C 9.106822 9.076655 2.508191 10.473582 10.449520 27 C 8.053805 7.461034 2.478592 9.350836 8.835711 28 C 10.293227 10.057264 3.777470 11.649730 11.440158 29 C 9.370127 8.619752 3.758571 10.646886 9.980085 30 C 10.414476 9.856385 4.267149 11.731812 11.230968 31 C 11.754078 11.065236 5.695662 13.054474 12.426881 32 H 2.755095 3.857356 4.315327 3.989269 4.830677 33 H 4.123354 4.468657 3.613338 5.446781 5.718560 34 H 2.909060 4.160999 4.714470 4.188935 5.155750 35 H 4.550476 3.809573 4.075328 5.572147 4.968438 36 H 3.361570 2.986909 5.339844 4.148444 3.837468 37 H 4.552378 4.617140 4.323431 5.521537 5.573072 38 H 3.982394 2.865929 4.858596 5.029570 4.178411 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348594 4.590972 7.110525 3.981133 5.089867 43 H 7.567554 8.279118 2.219712 8.922192 9.548597 44 H 5.484118 4.605313 7.995022 5.958820 5.139726 45 H 9.245921 9.484276 2.740924 10.618171 10.833803 46 H 7.275048 6.488337 2.666108 8.525862 7.851134 47 H 11.234538 11.094399 4.655269 12.600878 12.476676 48 H 9.697463 8.689215 4.628206 10.915632 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711905 8.835275 0.000000 24 C 7.860887 2.536321 9.745507 0.000000 25 C 2.089868 7.649849 5.229775 8.000690 0.000000 26 C 8.956958 3.029839 11.059243 1.403627 9.169887 27 C 7.984166 3.768227 9.670126 1.403630 7.769333 28 C 10.004142 4.411477 12.148412 2.425153 10.005267 29 C 9.140126 4.951299 10.892669 2.426028 8.733942 30 C 10.089548 5.212498 12.076067 2.799649 9.809651 31 C 11.324964 6.617335 13.335413 4.228188 10.895609 32 H 4.797988 4.233724 4.857397 5.688929 5.924693 33 H 3.247191 3.775447 6.101289 4.632121 3.889984 34 H 2.645731 4.498238 5.139479 5.982677 4.132621 35 H 6.304941 4.871671 5.719048 4.864294 6.452189 36 H 5.961845 5.803169 4.322757 6.375342 6.415584 37 H 6.876251 4.697683 5.948857 5.370275 7.496910 38 H 3.670968 5.579714 5.075817 5.536901 3.128997 39 H 4.553992 7.206648 3.374994 7.310133 4.102683 40 H 4.638242 8.531007 2.164101 9.965663 5.933371 41 H 5.519555 9.390197 2.146743 9.746190 5.203554 42 H 1.080768 6.923084 4.803490 8.248559 3.149764 43 H 7.584810 1.081203 9.808188 2.945840 8.443529 44 H 3.135220 8.478631 5.778385 8.579154 1.081219 45 H 9.135728 2.738512 11.322702 2.164574 9.573134 46 H 7.326267 4.029112 8.748939 2.148172 7.002239 47 H 10.886904 5.076505 13.148643 3.409850 10.947495 48 H 9.442591 5.892868 11.027638 3.411086 8.807623 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512870 8.386327 33 H 5.732452 4.912411 6.826548 6.151720 7.009363 34 H 7.025612 6.429275 8.245538 7.742190 8.564261 35 H 6.188023 4.660953 7.125905 5.841603 6.979964 36 H 7.661225 6.340465 8.715631 7.574520 8.680485 37 H 6.510334 5.573615 7.606839 6.817877 7.743634 38 H 6.875146 5.164554 7.722432 6.240657 7.449109 39 H 8.704202 6.881847 9.575610 7.946615 9.241728 40 H 11.150179 10.190957 12.375725 11.515054 12.545946 41 H 11.133139 9.364075 12.047992 10.426533 11.729440 42 H 9.279980 8.532183 10.409075 9.746073 10.623527 43 H 2.927464 4.311185 4.259348 5.312264 5.292573 44 H 9.751028 8.197445 10.478126 9.043579 10.156555 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324282 3.300745 0.000000 34 H 9.927236 2.577939 1.778457 0.000000 35 H 8.219203 3.061658 4.289976 4.727907 0.000000 36 H 9.955392 2.501116 4.743214 4.519876 1.775655 37 H 9.049469 2.483797 4.906068 4.855773 1.774296 38 H 8.614352 4.033245 2.566968 3.473979 3.487209 39 H 10.381480 4.310799 4.507703 4.621126 3.491365 40 H 13.895603 4.521076 6.125969 4.662368 6.452107 41 H 12.859544 5.808988 6.569868 6.159167 5.525985 42 H 11.906754 4.727141 3.640897 2.544184 6.712132 43 H 6.626582 5.172264 4.590869 5.263720 5.934393 44 H 11.148202 6.857775 4.779966 5.184239 7.047467 45 H 4.583063 6.842577 5.943799 7.048338 6.647900 46 H 4.597579 5.563241 4.414458 5.917130 3.817576 47 H 2.673750 8.957175 7.721309 9.091379 8.142038 48 H 2.673390 8.041724 6.638535 8.268417 6.066497 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134723 4.672883 2.394302 0.000000 40 H 4.960402 6.180213 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731285 2.501032 4.303223 42 H 6.195817 7.016228 4.496619 5.224580 4.234973 43 H 6.849163 5.674815 6.556684 8.261332 9.376357 44 H 7.091787 8.242652 3.647722 4.459283 6.724881 45 H 7.970235 6.712380 7.409681 9.223326 11.207297 46 H 5.513825 4.974219 4.243807 5.854380 9.416657 47 H 9.700528 8.515483 8.757890 10.637974 13.290568 48 H 7.822019 7.237398 6.325736 7.910755 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989458 0.000000 43 H 10.433088 7.587722 0.000000 44 H 5.408661 4.166922 9.274831 0.000000 45 H 11.589757 9.338272 2.281064 10.236642 0.000000 46 H 8.334830 7.936895 4.777696 7.401829 4.298911 47 H 13.105128 11.247252 4.716005 11.429517 2.459397 48 H 10.352028 10.137599 6.332117 8.996961 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358814418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816245187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3328 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2531 2066. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001294 -0.000001741 -0.000001348 2 9 0.000000860 -0.000001222 0.000001037 3 9 -0.000000663 0.000000882 0.000002719 4 8 -0.000000560 0.000000765 0.000000644 5 7 0.000000337 -0.000000556 0.000002334 6 7 0.000000111 -0.000000170 -0.000001411 7 7 -0.000000209 0.000000187 0.000002723 8 7 0.000000232 -0.000000533 0.000004131 9 7 -0.000000826 0.000001242 -0.000003438 10 6 -0.000000047 0.000000090 0.000000527 11 6 0.000000172 -0.000000256 -0.000000601 12 6 0.000000504 -0.000000748 0.000001213 13 6 -0.000000234 0.000000243 0.000001210 14 6 -0.000000382 0.000000581 -0.000001278 15 6 0.000000484 -0.000000603 -0.000001217 16 6 0.000000273 -0.000000344 0.000001309 17 6 -0.000000816 0.000001114 0.000001521 18 6 0.000000551 -0.000000706 -0.000001840 19 6 0.000000126 -0.000000195 0.000001911 20 6 -0.000000948 0.000001359 0.000002012 21 6 0.000000594 -0.000000885 0.000003188 22 6 0.000001144 -0.000001568 -0.000001964 23 6 -0.000000598 0.000000663 0.000002216 24 6 0.000000234 -0.000000291 -0.000002204 25 6 -0.000000161 0.000000223 0.000003721 26 6 0.000000602 -0.000000749 -0.000002829 27 6 -0.000000353 0.000000586 -0.000001950 28 6 0.000000330 -0.000000341 -0.000003182 29 6 -0.000000641 0.000000974 -0.000002244 30 6 -0.000000317 0.000000504 -0.000002844 31 6 -0.000000633 0.000000909 -0.000003152 32 1 0.000000547 -0.000000741 -0.000000579 33 1 0.000000576 -0.000000824 0.000000894 34 1 0.000000955 -0.000001356 0.000001120 35 1 -0.000000750 0.000001072 -0.000001321 36 1 -0.000000585 0.000000841 -0.000000894 37 1 -0.000000214 0.000000351 -0.000002095 38 1 -0.000000623 0.000000810 0.000001299 39 1 -0.000001194 0.000001627 0.000001349 40 1 0.000000452 -0.000000701 0.000002018 41 1 -0.000001484 0.000002012 0.000002302 42 1 0.000001050 -0.000001548 0.000003112 43 1 0.000001545 -0.000002127 -0.000002229 44 1 -0.000000601 0.000000725 0.000004274 45 1 0.000001089 -0.000001418 -0.000003074 46 1 -0.000000656 0.000000936 -0.000001461 47 1 0.000000583 -0.000000724 -0.000003622 48 1 -0.000001148 0.000001650 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004274 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000022 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= 4.32D-11 DEPred=-5.45D-12 R=-7.93D+00 Trust test=-7.93D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00199 0.00318 0.00371 0.00606 Eigenvalues --- 0.00675 0.01025 0.01244 0.01484 0.01536 Eigenvalues --- 0.01818 0.01896 0.01928 0.02045 0.02062 Eigenvalues --- 0.02122 0.02129 0.02167 0.02172 0.02173 Eigenvalues --- 0.02189 0.02197 0.02203 0.02216 0.02223 Eigenvalues --- 0.02244 0.02256 0.02262 0.02283 0.02435 Eigenvalues --- 0.02478 0.02510 0.02748 0.03515 0.04069 Eigenvalues --- 0.04951 0.05167 0.05386 0.05619 0.05660 Eigenvalues --- 0.05683 0.05920 0.06594 0.06708 0.06925 Eigenvalues --- 0.07879 0.08516 0.08690 0.09182 0.12843 Eigenvalues --- 0.14402 0.15145 0.15573 0.15958 0.15991 Eigenvalues --- 0.16001 0.16003 0.16009 0.16010 0.16017 Eigenvalues --- 0.16057 0.16118 0.16175 0.16360 0.17243 Eigenvalues --- 0.17806 0.19684 0.20624 0.21869 0.22136 Eigenvalues --- 0.22535 0.22759 0.23165 0.23920 0.24174 Eigenvalues --- 0.24474 0.24728 0.24921 0.25017 0.25081 Eigenvalues --- 0.25297 0.25656 0.25869 0.26466 0.27812 Eigenvalues --- 0.28009 0.28887 0.30553 0.32167 0.32245 Eigenvalues --- 0.33028 0.33689 0.34211 0.34454 0.34465 Eigenvalues --- 0.34571 0.34650 0.34896 0.35183 0.35342 Eigenvalues --- 0.35361 0.35413 0.35481 0.35554 0.35577 Eigenvalues --- 0.35643 0.35914 0.35994 0.36117 0.36246 Eigenvalues --- 0.37260 0.40936 0.41691 0.42340 0.42819 Eigenvalues --- 0.43225 0.44753 0.45019 0.45577 0.46214 Eigenvalues --- 0.46552 0.46757 0.47200 0.47466 0.47713 Eigenvalues --- 0.49014 0.49240 0.49773 0.49914 0.52224 Eigenvalues --- 0.52954 0.53883 0.55407 0.56452 0.61468 Eigenvalues --- 0.63430 0.67198 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.43911761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43948029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.521645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632341 2.627222 2 9 0 -3.562723 -1.019421 1.751014 3 9 0 -6.953495 -0.906473 -1.481422 4 8 0 -0.769917 0.276155 -1.203099 5 7 0 -2.139477 1.986224 0.764342 6 7 0 1.556502 -1.068160 0.257566 7 7 0 -1.855736 2.696827 -0.348902 8 7 0 -3.727052 3.486198 0.631634 9 7 0 8.614144 0.926789 -1.746332 10 6 0 -1.497963 -0.215949 -0.101454 11 6 0 -0.872966 -1.582239 0.305330 12 6 0 -1.382492 0.793795 1.068568 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802235 -2.535998 -0.888556 15 6 0 0.489485 -1.405517 0.914393 16 6 0 -3.934364 -0.804128 0.467450 17 6 0 -3.417745 -0.207600 -1.772132 18 6 0 2.656138 -0.963903 1.077845 19 6 0 -5.274462 -0.974738 0.158330 20 6 0 -4.752247 -0.367589 -2.134355 21 6 0 -3.261675 2.458880 1.325475 22 6 0 2.412126 -1.233157 2.402279 23 6 0 -5.660240 -0.748771 -1.156428 24 6 0 3.943317 -0.572074 0.491427 25 6 0 -2.836606 3.584775 -0.383100 26 6 0 5.139769 -0.644709 1.221767 27 6 0 3.983343 -0.109770 -0.833281 28 6 0 6.342747 -0.258752 0.652455 29 6 0 5.180925 0.277345 -1.414466 30 6 0 6.368274 0.205799 -0.671558 31 6 0 7.606052 0.602992 -1.263901 32 1 0 -1.530794 -2.008692 1.069480 33 1 0 -0.332081 1.063937 1.199525 34 1 0 -1.766388 0.383433 2.001140 35 1 0 -0.133949 -2.135026 -1.652030 36 1 0 -1.794037 -2.674786 -1.326889 37 1 0 -0.424268 -3.510952 -0.570057 38 1 0 -0.985781 1.225740 -1.277534 39 1 0 -2.686385 0.084305 -2.517588 40 1 0 -5.988678 -1.270822 0.917921 41 1 0 -5.088621 -0.201796 -3.152067 42 1 0 -3.687880 2.036007 2.224133 43 1 0 3.095439 -1.208773 3.239829 44 1 0 -2.900943 4.328235 -1.165507 45 1 0 5.137312 -1.016645 2.241318 46 1 0 3.057975 -0.056626 -1.396726 47 1 0 7.264294 -0.319280 1.222372 48 1 0 5.204664 0.636729 -2.438302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771413 4.686015 0.000000 4 O 4.545402 4.266740 6.301802 0.000000 5 N 4.998327 3.468869 6.048630 2.944631 0.000000 6 N 2.562168 5.332845 8.687363 3.058259 4.821446 7 N 5.869573 4.597168 6.344566 2.787168 1.350844 8 N 7.094644 4.645494 5.845554 4.734476 2.188133 9 N 9.345175 12.817771 15.677449 9.422262 11.093523 10 C 3.815699 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105086 6.373537 2.395747 3.814272 12 C 3.593697 2.916658 6.358415 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423577 2.826796 14 C 3.952762 4.109457 6.390997 2.829874 4.997077 15 C 1.749152 4.155646 7.834981 2.982932 4.293933 16 C 5.235168 1.353516 3.594958 3.737843 3.331040 17 C 6.233378 3.618374 3.615863 2.751147 3.588946 18 C 2.536710 6.255435 9.944757 4.298639 5.639101 19 C 6.554961 2.338523 2.347892 4.869204 4.354616 20 C 7.394581 4.115330 2.358433 4.140121 4.557351 21 C 5.884141 3.517143 5.730079 4.167353 1.340747 22 C 1.712500 6.014038 10.144196 5.040057 5.810709 23 C 7.506177 3.595281 1.342758 4.996790 4.854414 24 C 3.975697 7.624127 11.079010 5.079910 6.604525 25 C 7.016463 5.126432 6.190831 3.986297 2.087577 26 C 4.702662 8.726620 12.394466 6.453864 7.753610 27 C 4.966885 8.028024 10.984956 4.783219 6.665922 28 C 6.077046 9.995189 13.481952 7.370156 8.774997 29 C 6.285578 9.388996 12.192213 5.954594 7.826606 30 C 6.759461 10.295374 13.392631 7.158300 8.809856 31 C 8.183992 11.681758 14.639201 8.382563 10.049997 32 H 2.797390 2.360484 6.093249 3.311205 4.052525 33 H 3.241201 3.883500 7.410339 2.566107 2.075254 34 H 3.293689 2.292898 6.379512 3.357321 2.058593 35 H 4.400856 4.958001 6.931425 2.533730 5.181283 36 H 4.822379 3.916883 5.456264 3.126052 5.120312 37 H 3.893476 4.630875 7.088350 3.855178 5.911135 38 H 5.144969 4.566561 6.340467 0.976652 2.465484 39 H 6.427110 4.495236 4.501501 2.331853 3.832424 40 H 6.973157 2.577306 2.611602 5.841860 5.044629 41 H 8.347285 5.199720 2.601035 4.762155 5.368719 42 H 5.781112 3.094373 5.749223 4.832960 2.128619 43 H 2.449355 6.825214 11.106875 6.073351 6.613651 44 H 7.958070 6.127109 6.627605 4.578431 3.128764 45 H 4.435178 8.713840 12.651424 6.959216 8.009390 46 H 4.893491 7.393842 10.047833 3.847206 5.988069 47 H 6.780615 10.862503 14.484503 8.413442 9.693093 48 H 7.109495 9.856992 12.293003 6.111576 8.124929 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985560 2.255300 0.000000 9 N 7.603008 10.710007 12.826162 0.000000 10 C 3.191381 2.945080 4.383167 10.308549 0.000000 11 C 2.483722 4.438948 5.825919 10.025457 1.556548 12 C 3.572434 2.419652 3.596792 10.386244 1.549796 13 C 4.631541 3.311431 4.126004 11.733798 1.531781 14 C 3.005293 5.365030 6.865302 10.069502 2.546800 15 C 1.297597 4.891340 6.464365 8.861670 2.529222 16 C 5.501216 4.152567 4.298468 12.859314 2.570148 17 C 5.440898 3.591817 4.417906 12.085274 2.544955 18 C 1.375836 5.982772 7.794076 6.859193 4.382548 19 C 6.832324 5.042357 4.745360 14.146976 3.860725 20 C 6.783244 4.579111 4.853183 13.434523 3.840059 21 C 6.065911 2.199277 1.324150 12.361973 3.507352 22 C 2.314975 6.420936 7.943362 7.767971 4.753124 23 C 7.360894 5.196007 4.986917 14.384489 4.326826 24 C 2.449015 6.709761 8.678928 5.391733 5.485057 25 C 6.431147 1.323528 1.353623 11.833975 4.039405 26 C 3.734809 7.910118 9.799652 4.832235 6.781905 27 C 2.828076 6.496650 8.632911 4.832436 5.530963 28 C 4.870238 8.772303 10.743647 3.509834 7.876988 29 C 4.212186 7.516909 9.686863 3.509830 6.824579 30 C 5.063535 8.599051 10.694622 2.592084 7.898137 31 C 6.457914 9.733797 11.846737 1.163544 9.214392 32 H 3.327943 4.925374 5.933724 10.930033 2.141517 33 H 2.999978 2.717625 4.209000 9.419757 2.165626 34 H 4.023527 3.298860 3.917513 11.049625 2.202774 35 H 2.764487 5.292399 7.051501 9.268913 2.819162 36 H 4.039537 5.460265 6.747598 11.021684 2.763192 37 H 3.252022 6.374522 7.830233 10.137557 3.497064 38 H 3.752560 1.945065 4.033505 9.616013 1.929757 39 H 5.199207 3.495490 4.751154 11.358106 2.709282 40 H 7.576734 5.867562 5.275049 15.005671 4.724237 41 H 7.518900 5.168297 5.456332 13.820838 4.711610 42 H 6.403654 3.227065 2.154215 12.974389 3.908376 43 H 3.358867 7.255814 8.682846 7.738122 5.766213 44 H 7.142480 2.102568 2.149697 12.020999 4.873415 45 H 4.093913 8.330777 10.071923 5.636191 7.082129 46 H 2.452408 5.729223 7.918487 5.653347 4.739165 47 H 5.836999 9.733487 11.646473 3.491130 8.862299 48 H 4.845971 7.645839 9.865067 3.491061 7.149344 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395404 3.827317 4.486855 17 C 3.561092 3.635192 1.395888 3.611514 4.890692 18 C 3.665200 4.404556 5.861331 4.277681 2.217233 19 C 4.445653 4.370775 2.449864 4.851218 5.829261 20 C 4.740913 4.791949 2.440275 4.675105 6.152066 21 C 4.803881 2.523855 3.402191 5.991626 5.401273 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074386 5.062534 2.795182 5.183256 6.522172 24 C 4.924596 5.528375 6.982788 5.318046 3.578056 25 C 5.570264 3.465740 4.006578 6.469776 6.135909 26 C 6.154007 6.680767 8.288422 6.583149 4.722124 27 C 5.200802 5.764168 6.971634 5.365761 4.115868 28 C 7.344293 7.807709 9.382833 7.655804 5.970290 29 C 6.562419 7.036378 8.237099 6.632472 5.501383 30 C 7.522430 7.965434 9.363147 7.679892 6.298551 31 C 8.895587 9.288203 10.656932 8.982952 7.708735 32 H 1.094772 2.806408 2.638827 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188157 2.618104 34 H 2.745512 1.088790 2.860910 4.219361 3.077388 35 H 2.164019 4.187899 3.522072 1.090998 2.739960 36 H 2.169371 4.235403 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007845 1.093086 2.733385 38 H 3.225357 2.418294 2.703002 3.786246 3.728869 39 H 3.746295 3.881241 2.131196 3.615211 4.907567 40 H 5.161663 5.049979 3.426969 5.635887 6.479565 41 H 5.624141 5.704416 3.426537 5.380064 7.007162 42 H 4.969633 2.862384 3.711723 6.238510 5.568652 43 H 4.949647 5.364375 7.153397 5.830691 3.498193 44 H 6.419482 4.448489 4.798627 7.183242 6.978316 45 H 6.339668 6.867377 8.570081 6.883514 4.849149 46 H 4.547174 5.149625 6.111834 4.615923 3.709168 47 H 8.285592 8.719489 10.374908 8.627789 6.868246 48 H 7.027725 7.464143 8.476824 6.967836 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440340 4.090188 6.840854 4.147683 4.709687 22 C 6.648727 7.243264 1.373378 8.011600 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709849 1.467735 9.232581 9.085669 25 C 4.603365 4.080347 7.279771 5.198600 4.728399 26 C 9.106827 9.076648 2.508191 10.473587 10.449514 27 C 8.053826 7.461040 2.478592 9.350851 8.835712 28 C 10.293235 10.057258 3.777471 11.649736 11.440151 29 C 9.370148 8.619757 3.758572 10.646902 9.980084 30 C 10.414492 9.856385 4.267150 11.731824 11.230964 31 C 11.754095 11.065236 5.695663 13.054486 12.426877 32 H 2.755099 3.857367 4.315327 3.989275 4.830688 33 H 4.123354 4.468655 3.613363 5.446780 5.718557 34 H 2.909060 4.160995 4.714501 4.188933 5.155745 35 H 4.550454 3.809555 4.075332 5.572122 4.968415 36 H 3.361549 2.986917 5.339843 4.148421 3.837469 37 H 4.552372 4.617145 4.323417 5.521532 5.573075 38 H 3.982396 2.865927 4.858592 5.029572 4.178410 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869952 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348591 4.590956 7.110556 3.981127 5.089850 43 H 7.567560 8.279110 2.219712 8.922200 9.548593 44 H 5.484127 4.605309 7.995030 5.958830 5.139723 45 H 9.245922 9.484267 2.740926 10.618175 10.833797 46 H 7.275076 6.488349 2.666107 8.525881 7.851138 47 H 11.234542 11.094390 4.655269 12.600882 12.476667 48 H 9.697489 8.689224 4.628206 10.915650 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711898 8.835277 0.000000 24 C 7.860931 2.536322 9.745510 0.000000 25 C 2.089868 7.649836 5.229777 8.000722 0.000000 26 C 8.956969 3.029838 11.059242 1.403627 9.169880 27 C 7.984264 3.768231 9.670132 1.403630 7.769429 28 C 10.004169 4.411477 12.148411 2.425153 10.005278 29 C 9.140233 4.951304 10.892674 2.426029 8.734049 30 C 10.089620 5.212502 12.076070 2.799650 9.809715 31 C 11.325046 6.617339 13.335416 4.228189 10.895685 32 H 4.797988 4.233725 4.857407 5.688928 5.924695 33 H 3.247192 3.775437 6.101287 4.632166 3.889984 34 H 2.645731 4.498250 5.139475 5.982721 4.132621 35 H 6.304933 4.871683 5.719022 4.864291 6.452182 36 H 5.961839 5.803172 4.322744 6.375336 6.415589 37 H 6.876250 4.697687 5.948855 5.370247 7.496911 38 H 3.670965 5.579692 5.075818 5.536909 3.128995 39 H 4.553977 7.206637 3.374994 7.310127 4.102669 40 H 4.638246 8.531017 2.164101 9.965675 5.933383 41 H 5.519539 9.390191 2.146743 9.746182 5.203544 42 H 1.080768 6.923095 4.803477 8.248608 3.149764 43 H 7.584809 1.081203 9.808190 2.945843 8.443510 44 H 3.135220 8.478613 5.778390 8.579181 1.081219 45 H 9.135701 2.738507 11.322701 2.164575 9.573087 46 H 7.326400 4.029118 8.748948 2.148171 7.002380 47 H 10.886911 5.076503 13.148640 3.409850 10.947482 48 H 9.442730 5.892874 11.027645 3.411087 8.807773 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134502 8.076438 7.512864 8.386325 33 H 5.732461 4.912512 6.826575 6.151822 7.009430 34 H 7.025632 6.429354 8.245570 7.742272 8.564321 35 H 6.188042 4.660913 7.125915 5.841563 6.979949 36 H 7.661236 6.340432 8.715635 7.574486 8.680470 37 H 6.510337 5.573541 7.606829 6.817801 7.743589 38 H 6.875132 5.164604 7.722428 6.240710 7.449135 39 H 8.704191 6.881848 9.575599 7.946616 9.241723 40 H 11.150188 10.190975 12.375735 11.515072 12.545961 41 H 11.133129 9.364068 12.047980 10.426524 11.729429 42 H 9.279999 8.532280 10.409110 9.746179 10.623603 43 H 2.927461 4.311195 4.259349 5.312274 5.292581 44 H 9.751015 8.197540 10.478132 9.043687 10.156616 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324355 3.300738 0.000000 34 H 9.927301 2.577936 1.778456 0.000000 35 H 8.219185 3.061659 4.289987 4.727910 0.000000 36 H 9.955374 2.501113 4.743220 4.519872 1.775655 37 H 9.049419 2.483801 4.906071 4.855777 1.774296 38 H 8.614382 4.033245 2.566968 3.473979 3.487206 39 H 10.381475 4.310811 4.507701 4.621123 3.491353 40 H 13.895618 4.521080 6.125969 4.662366 6.452081 41 H 12.859532 5.809000 6.569864 6.159162 5.525963 42 H 11.906839 4.727139 3.640897 2.544182 6.712122 43 H 6.626590 5.172264 4.590854 5.263727 5.934406 44 H 11.148276 6.857778 4.779966 5.184239 7.047460 45 H 4.583062 6.842586 5.943770 7.048331 6.647941 46 H 4.597579 5.563231 4.414597 5.917231 3.817501 47 H 2.673750 8.957179 7.721316 9.091397 8.142059 48 H 2.673390 8.041715 6.638662 8.268516 6.066436 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983694 4.822040 0.000000 39 H 3.134746 4.672893 2.394299 0.000000 40 H 4.960373 6.180205 6.006815 4.954214 0.000000 41 H 4.505690 6.274830 4.731282 2.501031 4.303223 42 H 6.195803 7.016226 4.496615 5.224563 4.234971 43 H 6.849167 5.674821 6.556658 8.261319 9.376369 44 H 7.091797 8.242653 3.647721 4.459271 6.724895 45 H 7.970265 6.712419 7.409647 9.223314 11.207303 46 H 5.513771 4.974110 4.243893 5.854389 9.416677 47 H 9.700542 8.515489 8.757874 10.637961 13.290576 48 H 7.821969 7.237297 6.325814 7.910760 11.840351 41 42 43 44 45 41 H 0.000000 42 H 5.989438 0.000000 43 H 10.433081 7.587731 0.000000 44 H 5.408653 4.166922 9.274806 0.000000 45 H 11.589749 9.338254 2.281048 10.236588 0.000000 46 H 8.334827 7.937021 4.777707 7.401971 4.298911 47 H 13.105115 11.247268 4.716002 11.429497 2.459395 48 H 10.352020 10.137733 6.332130 8.997116 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349473780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0806904709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3369 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000993 -0.000001679 -0.000001834 2 9 0.000000775 -0.000001245 0.000000953 3 9 -0.000000535 0.000000880 0.000002812 4 8 -0.000000436 0.000000751 0.000000404 5 7 0.000000871 -0.000000673 0.000002119 6 7 0.000000287 -0.000000013 -0.000001345 7 7 -0.000000229 0.000000242 0.000002439 8 7 0.000000363 -0.000000364 0.000003767 9 7 -0.000000674 0.000001341 -0.000003541 10 6 0.000000336 -0.000000140 0.000000719 11 6 0.000000227 0.000000049 -0.000000466 12 6 0.000000553 -0.000000616 0.000001292 13 6 -0.000000097 0.000000356 0.000000890 14 6 -0.000000360 0.000000347 -0.000001376 15 6 0.000000329 -0.000000819 -0.000000635 16 6 -0.000000172 -0.000000546 0.000001964 17 6 -0.000001135 0.000001093 0.000001116 18 6 0.000000309 -0.000000823 -0.000002047 19 6 0.000000255 -0.000000159 0.000001963 20 6 -0.000001170 0.000001281 0.000002257 21 6 0.000000333 -0.000000895 0.000003360 22 6 0.000001369 -0.000001566 -0.000001841 23 6 -0.000000481 0.000000799 0.000001773 24 6 0.000000346 -0.000000213 -0.000002182 25 6 -0.000000395 0.000000123 0.000004220 26 6 0.000000806 -0.000000772 -0.000002798 27 6 -0.000000394 0.000000702 -0.000002275 28 6 0.000000289 -0.000000453 -0.000003005 29 6 -0.000000669 0.000000974 -0.000002072 30 6 -0.000000128 0.000000630 -0.000003103 31 6 -0.000001101 0.000000718 -0.000002874 32 1 0.000000551 -0.000000729 -0.000000630 33 1 0.000000489 -0.000000767 0.000000879 34 1 0.000000928 -0.000001476 0.000001117 35 1 -0.000000684 0.000001127 -0.000001343 36 1 -0.000000600 0.000000878 -0.000000878 37 1 -0.000000278 0.000000431 -0.000002061 38 1 -0.000000641 0.000000882 0.000001356 39 1 -0.000001095 0.000001578 0.000001437 40 1 0.000000429 -0.000000699 0.000002036 41 1 -0.000001475 0.000001999 0.000002325 42 1 0.000000949 -0.000001494 0.000003267 43 1 0.000001649 -0.000002114 -0.000002239 44 1 -0.000000537 0.000000644 0.000004262 45 1 0.000001053 -0.000001480 -0.000003100 46 1 -0.000000599 0.000000967 -0.000001406 47 1 0.000000593 -0.000000763 -0.000003628 48 1 -0.000001196 0.000001704 -0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004262 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000106 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -4.55D-13 DEPred=-1.52D-11 R= 2.99D-02 Trust test= 2.99D-02 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00166 0.00274 0.00314 0.00333 0.00618 Eigenvalues --- 0.00675 0.01016 0.01270 0.01495 0.01534 Eigenvalues --- 0.01816 0.01896 0.01929 0.02048 0.02063 Eigenvalues --- 0.02122 0.02130 0.02165 0.02172 0.02179 Eigenvalues --- 0.02187 0.02197 0.02205 0.02218 0.02224 Eigenvalues --- 0.02244 0.02256 0.02263 0.02282 0.02428 Eigenvalues --- 0.02470 0.02510 0.02755 0.03555 0.04048 Eigenvalues --- 0.04946 0.05072 0.05418 0.05615 0.05660 Eigenvalues --- 0.05682 0.05925 0.06565 0.06701 0.06888 Eigenvalues --- 0.07846 0.08509 0.08644 0.09182 0.12761 Eigenvalues --- 0.14150 0.15091 0.15455 0.15960 0.15991 Eigenvalues --- 0.16001 0.16003 0.16009 0.16010 0.16012 Eigenvalues --- 0.16071 0.16111 0.16174 0.16358 0.17225 Eigenvalues --- 0.17781 0.19513 0.20759 0.21838 0.22125 Eigenvalues --- 0.22556 0.22755 0.22994 0.23845 0.24157 Eigenvalues --- 0.24402 0.24740 0.24935 0.25022 0.25081 Eigenvalues --- 0.25269 0.25646 0.25867 0.26445 0.27820 Eigenvalues --- 0.27932 0.28897 0.30545 0.32062 0.32288 Eigenvalues --- 0.33001 0.33679 0.34209 0.34451 0.34463 Eigenvalues --- 0.34534 0.34640 0.34906 0.35119 0.35341 Eigenvalues --- 0.35363 0.35406 0.35468 0.35550 0.35554 Eigenvalues --- 0.35650 0.35914 0.36005 0.36130 0.36223 Eigenvalues --- 0.37197 0.40937 0.41686 0.42277 0.42573 Eigenvalues --- 0.43221 0.44709 0.45369 0.45705 0.46137 Eigenvalues --- 0.46544 0.46715 0.47220 0.47461 0.47698 Eigenvalues --- 0.48976 0.49198 0.49751 0.50026 0.52249 Eigenvalues --- 0.52791 0.53826 0.55184 0.56417 0.61403 Eigenvalues --- 0.63423 0.66999 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.38575234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65544928D-03 Quartic linear search produced a step of -0.39366. Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 -0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 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2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 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1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 -0.00000 0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 -0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 -0.00000 0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 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0.00000 -2.96733 D47 1.20556 -0.00000 0.00000 -0.00000 0.00000 1.20556 D48 -3.05741 0.00000 0.00000 0.00000 0.00000 -3.05740 D49 0.07274 0.00000 0.00000 0.00000 0.00000 0.07274 D50 1.15533 0.00000 0.00000 0.00000 0.00000 1.15534 D51 -1.99771 0.00000 0.00000 0.00000 0.00000 -1.99770 D52 -0.95619 -0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.17395 -0.00000 0.00000 0.00000 0.00000 2.17395 D54 1.11576 0.00000 0.00000 -0.00000 0.00000 1.11576 D55 -0.98283 0.00000 0.00000 -0.00000 0.00000 -0.98282 D56 -3.07506 0.00000 0.00000 -0.00000 0.00000 -3.07505 D57 -1.05368 -0.00000 0.00000 -0.00000 0.00000 -1.05368 D58 3.13093 -0.00000 0.00000 -0.00000 0.00000 3.13093 D59 1.03870 -0.00000 0.00000 -0.00000 0.00000 1.03870 D60 -3.12181 0.00000 0.00000 -0.00000 0.00000 -3.12181 D61 1.06279 0.00000 0.00000 -0.00000 0.00000 1.06280 D62 -1.02943 0.00000 0.00000 -0.00000 0.00000 -1.02943 D63 1.87899 0.00000 0.00001 0.00000 0.00002 1.87901 D64 -1.25160 0.00000 0.00001 0.00000 0.00001 -1.25159 D65 -2.23775 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-0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 -0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 0.00000 0.00000 3.13909 D109 -0.00425 0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.087272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632369 2.627218 2 9 0 -3.562721 -1.019403 1.751022 3 9 0 -6.953501 -0.906464 -1.481405 4 8 0 -0.769917 0.276142 -1.203110 5 7 0 -2.139463 1.986225 0.764330 6 7 0 1.556498 -1.068161 0.257567 7 7 0 -1.855728 2.696820 -0.348922 8 7 0 -3.727033 3.486205 0.631623 9 7 0 8.614132 0.926830 -1.746317 10 6 0 -1.497961 -0.215954 -0.101459 11 6 0 -0.872969 -1.582244 0.305329 12 6 0 -1.382481 0.793794 1.068557 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802240 -2.536007 -0.888554 15 6 0 0.489482 -1.405526 0.914393 16 6 0 -3.934364 -0.804118 0.467457 17 6 0 -3.417749 -0.207610 -1.772132 18 6 0 2.656136 -0.963915 1.077844 19 6 0 -5.274464 -0.974723 0.158342 20 6 0 -4.752253 -0.367596 -2.134349 21 6 0 -3.261656 2.458890 1.325467 22 6 0 2.412127 -1.233184 2.402276 23 6 0 -5.660245 -0.748765 -1.156417 24 6 0 3.943313 -0.572077 0.491429 25 6 0 -2.836594 3.584771 -0.383117 26 6 0 5.139767 -0.644723 1.221765 27 6 0 3.983336 -0.109752 -0.833272 28 6 0 6.342744 -0.258755 0.652457 29 6 0 5.180916 0.277374 -1.414454 30 6 0 6.368267 0.205817 -0.671550 31 6 0 7.606042 0.603022 -1.263888 32 1 0 -1.530798 -2.008693 1.069480 33 1 0 -0.332069 1.063933 1.199510 34 1 0 -1.766375 0.383437 2.001132 35 1 0 -0.133951 -2.135040 -1.652028 36 1 0 -1.794042 -2.674792 -1.326888 37 1 0 -0.424278 -3.510962 -0.570050 38 1 0 -0.985779 1.225727 -1.277548 39 1 0 -2.686389 0.084284 -2.517592 40 1 0 -5.988680 -1.270797 0.917937 41 1 0 -5.088629 -0.201810 -3.152062 42 1 0 -3.687857 2.036025 2.224132 43 1 0 3.095443 -1.208810 3.239824 44 1 0 -2.900933 4.328226 -1.165530 45 1 0 5.137312 -1.016675 2.241309 46 1 0 3.057967 -0.056599 -1.396714 47 1 0 7.264292 -0.319293 1.222370 48 1 0 5.204652 0.636775 -2.438283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455021 0.000000 3 F 8.771412 4.686014 0.000000 4 O 4.545414 4.266741 6.301803 0.000000 5 N 4.998343 3.468865 6.048631 2.944632 0.000000 6 N 2.562168 5.332841 8.687362 3.058257 4.821433 7 N 5.869592 4.597162 6.344562 2.787167 1.350844 8 N 7.094659 4.645488 5.845555 4.734478 2.188134 9 N 9.345174 12.817759 15.677447 9.422253 11.093488 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373537 2.395747 3.814271 12 C 3.593712 2.916657 6.358416 2.409080 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109465 6.391001 2.829872 4.997077 15 C 1.749151 4.155645 7.834980 2.982937 4.293932 16 C 5.235170 1.353516 3.594958 3.737844 3.331038 17 C 6.233382 3.618375 3.615863 2.751148 3.588950 18 C 2.536710 6.255431 9.944756 4.298643 5.639095 19 C 6.554961 2.338523 2.347892 4.869205 4.354614 20 C 7.394584 4.115331 2.358433 4.140121 4.557355 21 C 5.884154 3.517138 5.730084 4.167355 1.340747 22 C 1.712500 6.014037 10.144197 5.040068 5.810718 23 C 7.506177 3.595282 1.342758 4.996791 4.854415 24 C 3.975697 7.624121 11.079010 5.079909 6.604510 25 C 7.016481 5.126425 6.190828 3.986297 2.087577 26 C 4.702662 8.726614 12.394466 6.453866 7.753601 27 C 4.966885 8.028014 10.984955 4.783211 6.665892 28 C 6.077046 9.995182 13.481952 7.370155 8.774981 29 C 6.285577 9.388985 12.192212 5.954585 7.826571 30 C 6.759460 10.295364 13.392630 7.158294 8.809828 31 C 8.183991 11.681746 14.639199 8.382555 10.049964 32 H 2.797389 2.360488 6.093245 3.311205 4.052525 33 H 3.241222 3.883499 7.410340 2.566107 2.075254 34 H 3.293700 2.292897 6.379513 3.357321 2.058593 35 H 4.400848 4.958009 6.931434 2.533729 5.181283 36 H 4.822373 3.916895 5.456269 3.126046 5.120312 37 H 3.893462 4.630881 7.088352 3.855177 5.911133 38 H 5.144984 4.566560 6.340466 0.976652 2.465484 39 H 6.427114 4.495236 4.501501 2.331853 3.832430 40 H 6.973157 2.577306 2.611601 5.841861 5.044627 41 H 8.347287 5.199720 2.601035 4.762156 5.368725 42 H 5.781123 3.094372 5.749233 4.832964 2.128620 43 H 2.449356 6.825214 11.106876 6.073364 6.613665 44 H 7.958088 6.127102 6.627599 4.578430 3.128764 45 H 4.435177 8.713837 12.651423 6.959221 8.009391 46 H 4.893491 7.393831 10.047832 3.847193 5.988032 47 H 6.780615 10.862497 14.484503 8.413443 9.693082 48 H 7.109494 9.856979 12.293002 6.111562 8.124887 6 7 8 9 10 6 N 0.000000 7 N 5.117245 0.000000 8 N 6.985548 2.255300 0.000000 9 N 7.603008 10.709974 12.826120 0.000000 10 C 3.191375 2.945078 4.383167 10.308536 0.000000 11 C 2.483722 4.438946 5.825918 10.025457 1.556547 12 C 3.572420 2.419652 3.596792 10.386216 1.549796 13 C 4.631538 3.311428 4.126006 11.733791 1.531782 14 C 3.005297 5.365027 6.865303 10.069511 2.546800 15 C 1.297597 4.891341 6.464363 8.861670 2.529222 16 C 5.501213 4.152561 4.298465 12.859305 2.570149 17 C 5.440897 3.591817 4.417914 12.085271 2.544956 18 C 1.375836 5.982771 7.794070 6.859192 4.382547 19 C 6.832322 5.042351 4.745357 14.146969 3.860726 20 C 6.783244 4.579111 4.853190 13.434521 3.840060 21 C 6.065897 2.199277 1.324150 12.361933 3.507354 22 C 2.314976 6.420951 7.943371 7.767969 4.753129 23 C 7.360893 5.196003 4.986919 14.384486 4.326827 24 C 2.449015 6.709751 8.678913 5.391732 5.485053 25 C 6.431137 1.323528 1.353623 11.833938 4.039404 26 C 3.734809 7.910115 9.799642 4.832235 6.781902 27 C 2.828077 6.496623 8.632880 4.832435 5.530953 28 C 4.870238 8.772293 10.743629 3.509834 7.876983 29 C 4.212187 7.516876 9.686825 3.509829 6.824567 30 C 5.063535 8.599027 10.694591 2.592083 7.898128 31 C 6.457914 9.733768 11.846700 1.163544 9.214381 32 H 3.327943 4.925372 5.933723 10.930033 2.141516 33 H 2.999961 2.717627 4.209000 9.419724 2.165626 34 H 4.023512 3.298860 3.917513 11.049596 2.202773 35 H 2.764489 5.292398 7.051503 9.268921 2.819162 36 H 4.039540 5.460260 6.747600 11.021692 2.763191 37 H 3.252031 6.374520 7.830233 10.137577 3.497063 38 H 3.752556 1.945064 4.033506 9.615996 1.929756 39 H 5.199205 3.495493 4.751164 11.358104 2.709281 40 H 7.576732 5.867556 5.275044 15.005663 4.724238 41 H 7.518900 5.168298 5.456342 13.820840 4.711611 42 H 6.403641 3.227065 2.154215 12.974348 3.908380 43 H 3.358867 7.255834 8.682860 7.738119 5.766220 44 H 7.142471 2.102567 2.149697 12.020962 4.873413 45 H 4.093912 8.330783 10.071923 5.636191 7.082130 46 H 2.452409 5.729187 7.918449 5.653346 4.739151 47 H 5.836999 9.733481 11.646460 3.491131 8.862295 48 H 4.845972 7.645796 9.865018 3.491060 7.149330 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060767 0.000000 15 C 1.502818 2.892235 3.854951 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486855 17 C 3.561090 3.635195 1.395888 3.611513 4.890692 18 C 3.665200 4.404549 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851225 5.829261 20 C 4.740912 4.791952 2.440275 4.675106 6.152066 21 C 4.803881 2.523855 3.402195 5.991629 5.401271 22 C 3.912913 4.504054 6.154579 4.781116 2.437224 23 C 5.074386 5.062535 2.795182 5.183261 6.522172 24 C 4.924596 5.528360 6.982785 5.318050 3.578056 25 C 5.570263 3.465740 4.006577 6.469775 6.135909 26 C 6.154007 6.680758 8.288421 6.583149 4.722123 27 C 5.200802 5.764143 6.971628 5.365772 4.115869 28 C 7.344292 7.807695 9.382831 7.655807 5.970290 29 C 6.562419 7.036349 8.237092 6.632484 5.501384 30 C 7.522429 7.965411 9.363141 7.679899 6.298551 31 C 8.895586 9.288177 10.656925 8.982961 7.708734 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188155 2.618103 34 H 2.745510 1.088790 2.860911 4.219360 3.077382 35 H 2.164019 4.187897 3.522077 1.090998 2.739959 36 H 2.169371 4.235402 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733385 38 H 3.225357 2.418295 2.703002 3.786244 3.728873 39 H 3.746291 3.881244 2.131195 3.615205 4.907567 40 H 5.161665 5.049979 3.426969 5.635896 6.479564 41 H 5.624140 5.704419 3.426537 5.380063 7.007162 42 H 4.969635 2.862385 3.711731 6.238516 5.568649 43 H 4.949647 5.364385 7.153402 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183239 6.978317 45 H 6.339666 6.867376 8.570081 6.883509 4.849147 46 H 4.547175 5.149593 6.111827 4.615938 3.709168 47 H 8.285592 8.719479 10.374906 8.627791 6.868246 48 H 7.027726 7.464108 8.476815 6.967852 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620634 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440340 4.090196 6.840845 4.147684 4.709696 22 C 6.648728 7.243269 1.373378 8.011599 8.523999 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881131 7.709849 1.467735 9.232578 9.085670 25 C 4.603360 4.080350 7.279769 5.198594 4.728401 26 C 9.106825 9.076650 2.508191 10.473585 10.449516 27 C 8.053820 7.461038 2.478592 9.350846 8.835712 28 C 10.293231 10.057259 3.777471 11.649733 11.440153 29 C 9.370141 8.619755 3.758572 10.646896 9.980084 30 C 10.414485 9.856384 4.267150 11.731819 11.230964 31 C 11.754087 11.065234 5.695662 13.054480 12.426876 32 H 2.755098 3.857362 4.315327 3.989273 4.830683 33 H 4.123354 4.468657 3.613355 5.446780 5.718559 34 H 2.909059 4.160997 4.714490 4.188933 5.155747 35 H 4.550463 3.809559 4.075330 5.572131 4.968421 36 H 3.361558 2.986913 5.339843 4.148431 3.837468 37 H 4.552377 4.617142 4.323419 5.521536 5.573074 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524451 3.870433 2.149155 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846560 2.167045 8.857443 3.404513 1.084608 42 H 3.348595 4.590968 7.110545 3.981133 5.089862 43 H 7.567561 8.279116 2.219712 8.922201 9.548598 44 H 5.484121 4.605310 7.995029 5.958822 5.139722 45 H 9.245920 9.484269 2.740925 10.618172 10.833799 46 H 7.275068 6.488346 2.666107 8.525875 7.851138 47 H 11.234539 11.094391 4.655269 12.600879 12.476669 48 H 9.697480 8.689220 4.628206 10.915643 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854396 0.000000 23 C 4.711903 8.835279 0.000000 24 C 7.860913 2.536322 9.745509 0.000000 25 C 2.089868 7.649849 5.229774 8.000710 0.000000 26 C 8.956957 3.029837 11.059242 1.403628 9.169875 27 C 7.984233 3.768231 9.670130 1.403630 7.769401 28 C 10.004150 4.411476 12.148410 2.425153 10.005266 29 C 9.140196 4.951303 10.892672 2.426029 8.734013 30 C 10.089589 5.212501 12.076068 2.799649 9.809688 31 C 11.325010 6.617338 13.335413 4.228188 10.895652 32 H 4.797989 4.233724 4.857403 5.688929 5.924693 33 H 3.247191 3.775448 6.101289 4.632149 3.889985 34 H 2.645731 4.498251 5.139477 5.982705 4.132621 35 H 6.304935 4.871677 5.719031 4.864293 6.452182 36 H 5.961843 5.803168 4.322749 6.375338 6.415587 37 H 6.876251 4.697680 5.948857 5.370255 7.496909 38 H 3.670966 5.579706 5.075817 5.536906 3.128996 39 H 4.553986 7.206643 3.374994 7.310128 4.102677 40 H 4.638244 8.531016 2.164101 9.965672 5.933375 41 H 5.519550 9.390195 2.146743 9.746185 5.203548 42 H 1.080768 6.923097 4.803487 8.248589 3.149764 43 H 7.584819 1.081203 9.808192 2.945843 8.443529 44 H 3.135220 8.478628 5.778384 8.579172 1.081218 45 H 9.135698 2.738506 11.322701 2.164575 9.573093 46 H 7.326362 4.029118 8.748946 2.148171 7.002343 47 H 10.886896 5.076503 13.148640 3.409850 10.947475 48 H 9.442685 5.892873 11.027642 3.411086 8.807726 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732451 4.912480 6.826558 6.151786 7.009402 34 H 7.025619 6.429328 8.245553 7.742243 8.564296 35 H 6.188040 4.660923 7.125915 5.841574 6.979956 36 H 7.661236 6.340440 8.715637 7.574496 8.680476 37 H 6.510341 5.573561 7.606837 6.817823 7.743605 38 H 6.875134 5.164590 7.722425 6.240692 7.449123 39 H 8.704193 6.881847 9.575601 7.946615 9.241723 40 H 11.150185 10.190969 12.375731 11.515066 12.545955 41 H 11.133132 9.364071 12.047983 10.426527 11.729432 42 H 9.279984 8.532249 10.409088 9.746142 10.623570 43 H 2.927460 4.311194 4.259347 5.312273 5.292578 44 H 9.751013 8.197512 10.478121 9.043652 10.156591 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324324 3.300741 0.000000 34 H 9.927274 2.577937 1.778457 0.000000 35 H 8.219192 3.061659 4.289982 4.727908 0.000000 36 H 9.955381 2.501113 4.743218 4.519873 1.775655 37 H 9.049437 2.483799 4.906069 4.855775 1.774296 38 H 8.614368 4.033245 2.566969 3.473979 3.487205 39 H 10.381474 4.310804 4.507703 4.621125 3.491353 40 H 13.895611 4.521080 6.125969 4.662367 6.452092 41 H 12.859535 5.808994 6.569867 6.159164 5.525968 42 H 11.906801 4.727142 3.640896 2.544183 6.712127 43 H 6.626587 5.172264 4.590869 5.263732 5.934400 44 H 11.148243 6.857775 4.779967 5.184239 7.047459 45 H 4.583062 6.842585 5.943770 7.048325 6.647934 46 H 4.597579 5.563232 4.414557 5.917201 3.817518 47 H 2.673750 8.957180 7.721304 9.091383 8.142058 48 H 2.673390 8.041716 6.638621 8.268483 6.066452 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822039 0.000000 39 H 3.134735 4.672886 2.394301 0.000000 40 H 4.960386 6.180211 6.006813 4.954214 0.000000 41 H 4.505686 6.274827 4.731284 2.501032 4.303222 42 H 6.195811 7.016229 4.496618 5.224575 4.234975 43 H 6.849163 5.674811 6.556676 8.261327 9.376368 44 H 7.091792 8.242651 3.647720 4.459277 6.724885 45 H 7.970261 6.712414 7.409654 9.223316 11.207300 46 H 5.513783 4.974136 4.243871 5.854386 9.416672 47 H 9.700542 8.515494 8.757874 10.637963 13.290572 48 H 7.821982 7.237325 6.325790 7.910757 11.840344 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433087 7.587736 0.000000 44 H 5.408655 4.166922 9.274828 0.000000 45 H 11.589752 9.338248 2.281047 10.236596 0.000000 46 H 8.334828 7.936986 4.777707 7.401934 4.298911 47 H 13.105119 11.247249 4.716001 11.429492 2.459395 48 H 10.352022 10.137689 6.332128 8.997068 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351547361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0808978379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2519 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2442 937. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001351 -0.000001796 -0.000001370 2 9 0.000000852 -0.000001219 0.000001019 3 9 -0.000000774 0.000000873 0.000002691 4 8 -0.000000587 0.000000776 0.000000593 5 7 0.000000086 -0.000000468 0.000002517 6 7 0.000000238 -0.000000160 -0.000001505 7 7 -0.000000068 0.000000152 0.000002739 8 7 0.000000306 -0.000000573 0.000004207 9 7 -0.000000878 0.000001220 -0.000003412 10 6 -0.000000176 -0.000000011 0.000000559 11 6 0.000000079 -0.000000173 -0.000000677 12 6 0.000000515 -0.000000743 0.000001154 13 6 -0.000000331 0.000000258 0.000001162 14 6 -0.000000376 0.000000528 -0.000001266 15 6 0.000000506 -0.000000631 -0.000001096 16 6 0.000000361 -0.000000312 0.000001177 17 6 -0.000000662 0.000001086 0.000001722 18 6 0.000000454 -0.000000773 -0.000001858 19 6 0.000000122 -0.000000190 0.000001901 20 6 -0.000000978 0.000001359 0.000001976 21 6 0.000000725 -0.000001007 0.000003151 22 6 0.000001105 -0.000001470 -0.000001860 23 6 -0.000000509 0.000000646 0.000002331 24 6 0.000000261 -0.000000257 -0.000002204 25 6 -0.000000287 0.000000269 0.000003650 26 6 0.000000624 -0.000000827 -0.000002846 27 6 -0.000000419 0.000000653 -0.000001884 28 6 0.000000303 -0.000000324 -0.000003187 29 6 -0.000000609 0.000000983 -0.000002258 30 6 -0.000000326 0.000000481 -0.000002824 31 6 -0.000000514 0.000000963 -0.000003220 32 1 0.000000540 -0.000000736 -0.000000567 33 1 0.000000593 -0.000000802 0.000000898 34 1 0.000000974 -0.000001349 0.000001097 35 1 -0.000000732 0.000001063 -0.000001296 36 1 -0.000000562 0.000000861 -0.000000897 37 1 -0.000000228 0.000000336 -0.000002100 38 1 -0.000000604 0.000000829 0.000001284 39 1 -0.000001204 0.000001634 0.000001354 40 1 0.000000457 -0.000000702 0.000002012 41 1 -0.000001494 0.000002019 0.000002274 42 1 0.000001071 -0.000001503 0.000003045 43 1 0.000001530 -0.000002106 -0.000002261 44 1 -0.000000589 0.000000743 0.000004253 45 1 0.000001078 -0.000001437 -0.000003077 46 1 -0.000000666 0.000000924 -0.000001473 47 1 0.000000590 -0.000000728 -0.000003617 48 1 -0.000001152 0.000001644 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000041 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 DE= -1.96D-11 DEPred=-2.09D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00207 0.00319 0.00382 0.00610 Eigenvalues --- 0.00676 0.01024 0.01221 0.01486 0.01535 Eigenvalues --- 0.01819 0.01899 0.01928 0.02046 0.02063 Eigenvalues --- 0.02122 0.02130 0.02167 0.02172 0.02176 Eigenvalues --- 0.02189 0.02197 0.02204 0.02218 0.02224 Eigenvalues --- 0.02244 0.02256 0.02263 0.02286 0.02438 Eigenvalues --- 0.02483 0.02510 0.02747 0.03521 0.04077 Eigenvalues --- 0.04953 0.05170 0.05405 0.05619 0.05663 Eigenvalues --- 0.05684 0.05924 0.06587 0.06709 0.06916 Eigenvalues --- 0.07892 0.08524 0.08698 0.09191 0.12835 Eigenvalues --- 0.14591 0.15116 0.15674 0.15962 0.15991 Eigenvalues --- 0.16001 0.16003 0.16009 0.16010 0.16021 Eigenvalues --- 0.16069 0.16124 0.16199 0.16351 0.17272 Eigenvalues --- 0.17813 0.19714 0.20722 0.22009 0.22196 Eigenvalues --- 0.22574 0.22760 0.23228 0.23899 0.24195 Eigenvalues --- 0.24550 0.24728 0.24922 0.25020 0.25083 Eigenvalues --- 0.25310 0.25670 0.25882 0.26476 0.27833 Eigenvalues --- 0.28145 0.28851 0.30547 0.32213 0.32454 Eigenvalues --- 0.32997 0.33746 0.34208 0.34456 0.34467 Eigenvalues --- 0.34573 0.34663 0.34899 0.35179 0.35342 Eigenvalues --- 0.35362 0.35407 0.35480 0.35553 0.35595 Eigenvalues --- 0.35648 0.35918 0.36026 0.36124 0.36249 Eigenvalues --- 0.37215 0.41204 0.41778 0.42347 0.42952 Eigenvalues --- 0.43276 0.44971 0.45266 0.45653 0.46201 Eigenvalues --- 0.46548 0.46793 0.47199 0.47467 0.47717 Eigenvalues --- 0.49061 0.49298 0.49762 0.50005 0.52244 Eigenvalues --- 0.53058 0.53873 0.55577 0.56458 0.61442 Eigenvalues --- 0.63464 0.67219 1.26284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.67856523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98571 0.01429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 -0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 -0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 -0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 -0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 -0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 -0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 -0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 -0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 -0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 -0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 -0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 -0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 -0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 -0.00000 0.00000 0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 -0.00000 0.00000 0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 -0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.610728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632350 2.627220 2 9 0 -3.562721 -1.019411 1.751018 3 9 0 -6.953499 -0.906470 -1.481411 4 8 0 -0.769918 0.276149 -1.203106 5 7 0 -2.139470 1.986224 0.764335 6 7 0 1.556501 -1.068160 0.257566 7 7 0 -1.855735 2.696823 -0.348914 8 7 0 -3.727044 3.486200 0.631630 9 7 0 8.614139 0.926807 -1.746323 10 6 0 -1.497961 -0.215951 -0.101458 11 6 0 -0.872967 -1.582241 0.305328 12 6 0 -1.382485 0.793795 1.068560 13 6 0 -2.971772 -0.418658 -0.466351 14 6 0 -0.802236 -2.536003 -0.888556 15 6 0 0.489484 -1.405520 0.914393 16 6 0 -3.934364 -0.804122 0.467453 17 6 0 -3.417748 -0.207606 -1.772132 18 6 0 2.656136 -0.963908 1.077844 19 6 0 -5.274463 -0.974731 0.158337 20 6 0 -4.752252 -0.367594 -2.134352 21 6 0 -3.261665 2.458884 1.325472 22 6 0 2.412126 -1.233165 2.402278 23 6 0 -5.660243 -0.748769 -1.156421 24 6 0 3.943315 -0.572075 0.491428 25 6 0 -2.836604 3.584772 -0.383109 26 6 0 5.139769 -0.644722 1.221765 27 6 0 3.983340 -0.109755 -0.833274 28 6 0 6.342747 -0.258760 0.652456 29 6 0 5.180921 0.277364 -1.414458 30 6 0 6.368271 0.205806 -0.671553 31 6 0 7.606048 0.603004 -1.263893 32 1 0 -1.530796 -2.008692 1.069479 33 1 0 -0.332074 1.063936 1.199514 34 1 0 -1.766378 0.383435 2.001135 35 1 0 -0.133945 -2.135036 -1.652027 36 1 0 -1.794038 -2.674786 -1.326892 37 1 0 -0.424276 -3.510959 -0.570052 38 1 0 -0.985782 1.225733 -1.277544 39 1 0 -2.686389 0.084293 -2.517591 40 1 0 -5.988678 -1.270809 0.917931 41 1 0 -5.088627 -0.201805 -3.152064 42 1 0 -3.687866 2.036016 2.224135 43 1 0 3.095439 -1.208783 3.239827 44 1 0 -2.900943 4.328229 -1.165519 45 1 0 5.137312 -1.016671 2.241311 46 1 0 3.057971 -0.056603 -1.396717 47 1 0 7.264295 -0.319298 1.222369 48 1 0 5.204659 0.636760 -2.438289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545408 4.266741 6.301803 0.000000 5 N 4.998331 3.468866 6.048630 2.944632 0.000000 6 N 2.562168 5.332842 8.687363 3.058260 4.821440 7 N 5.869580 4.597163 6.344562 2.787169 1.350844 8 N 7.094647 4.645488 5.845553 4.734478 2.188133 9 N 9.345174 12.817764 15.677450 9.422259 11.093507 10 C 3.815702 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105088 6.373537 2.395747 3.814271 12 C 3.593701 2.916658 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826796 14 C 3.952759 4.109461 6.391000 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982936 4.293932 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233379 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255432 9.944756 4.298642 5.639097 19 C 6.554958 2.338523 2.347892 4.869205 4.354614 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884142 3.517138 5.730082 4.167355 1.340747 22 C 1.712500 6.014035 10.144195 5.040062 5.810710 23 C 7.506175 3.595281 1.342758 4.996791 4.854414 24 C 3.975697 7.624123 11.079011 5.079911 6.604518 25 C 7.016469 5.126426 6.190827 3.986298 2.087577 26 C 4.702662 8.726616 12.394467 6.453867 7.753609 27 C 4.966885 8.028017 10.984957 4.783216 6.665905 28 C 6.077046 9.995184 13.481953 7.370158 8.774992 29 C 6.285577 9.388990 12.192214 5.954590 7.826587 30 C 6.759460 10.295368 13.392632 7.158299 8.809843 31 C 8.183991 11.681751 14.639202 8.382561 10.049982 32 H 2.797390 2.360485 6.093245 3.311205 4.052524 33 H 3.241210 3.883500 7.410339 2.566106 2.075254 34 H 3.293688 2.292898 6.379514 3.357321 2.058593 35 H 4.400850 4.958007 6.931436 2.533733 5.181286 36 H 4.822378 3.916891 5.456268 3.126046 5.120310 37 H 3.893472 4.630875 7.088348 3.855179 5.911134 38 H 5.144976 4.566560 6.340465 0.976652 2.465485 39 H 6.427112 4.495236 4.501501 2.331854 3.832428 40 H 6.973154 2.577306 2.611602 5.841861 5.044627 41 H 8.347285 5.199720 2.601035 4.762156 5.368723 42 H 5.781111 3.094371 5.749230 4.832964 2.128620 43 H 2.449356 6.825211 11.106874 6.073357 6.613653 44 H 7.958076 6.127103 6.627599 4.578432 3.128764 45 H 4.435178 8.713838 12.651424 6.959221 8.009395 46 H 4.893491 7.393835 10.047834 3.847199 5.988045 47 H 6.780615 10.862499 14.484504 8.413445 9.693092 48 H 7.109494 9.856984 12.293005 6.111569 8.124906 6 7 8 9 10 6 N 0.000000 7 N 5.117252 0.000000 8 N 6.985554 2.255300 0.000000 9 N 7.603008 10.709994 12.826144 0.000000 10 C 3.191378 2.945079 4.383167 10.308543 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572426 2.419651 3.596791 10.386229 1.549796 13 C 4.631540 3.311428 4.126004 11.733796 1.531782 14 C 3.005295 5.365029 6.865303 10.069506 2.546801 15 C 1.297597 4.891341 6.464363 8.861670 2.529222 16 C 5.501215 4.152562 4.298465 12.859310 2.570148 17 C 5.440899 3.591816 4.417911 12.085275 2.544956 18 C 1.375836 5.982773 7.794072 6.859193 4.382547 19 C 6.832323 5.042351 4.745356 14.146973 3.860726 20 C 6.783245 4.579110 4.853187 13.434525 3.840059 21 C 6.065904 2.199277 1.324150 12.361954 3.507353 22 C 2.314976 6.420942 7.943362 7.767969 4.753125 23 C 7.360894 5.196004 4.986917 14.384489 4.326827 24 C 2.449015 6.709758 8.678921 5.391732 5.485055 25 C 6.431144 1.323528 1.353623 11.833962 4.039404 26 C 3.734808 7.910122 9.799651 4.832235 6.781904 27 C 2.828077 6.496636 8.632894 4.832435 5.530958 28 C 4.870238 8.772304 10.743642 3.509834 7.876987 29 C 4.212187 7.516893 9.686844 3.509829 6.824573 30 C 5.063535 8.599043 10.694609 2.592083 7.898133 31 C 6.457914 9.733786 11.846721 1.163544 9.214387 32 H 3.327943 4.925372 5.933722 10.930032 2.141516 33 H 2.999969 2.717626 4.209000 9.419739 2.165626 34 H 4.023516 3.298860 3.917513 11.049608 2.202773 35 H 2.764485 5.292403 7.051506 9.268913 2.819165 36 H 4.039537 5.460259 6.747597 11.021685 2.763190 37 H 3.252029 6.374522 7.830232 10.137571 3.497063 38 H 3.752560 1.945065 4.033507 9.616007 1.929756 39 H 5.199207 3.495492 4.751161 11.358108 2.709281 40 H 7.576732 5.867557 5.275044 15.005667 4.724237 41 H 7.518901 5.168296 5.456338 13.820843 4.711611 42 H 6.403646 3.227065 2.154215 12.974367 3.908378 43 H 3.358867 7.255822 8.682847 7.738119 5.766215 44 H 7.142478 2.102567 2.149697 12.020987 4.873413 45 H 4.093911 8.330787 10.071928 5.636191 7.082131 46 H 2.452410 5.729201 7.918464 5.653347 4.739157 47 H 5.836999 9.733492 11.646472 3.491131 8.862298 48 H 4.845972 7.645817 9.865041 3.491060 7.149336 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060767 0.000000 15 C 1.502818 2.892235 3.854951 2.489409 0.000000 16 C 3.162894 3.070302 1.395405 3.827322 4.486854 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404551 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851223 5.829260 20 C 4.740913 4.791951 2.440275 4.675107 6.152067 21 C 4.803880 2.523855 3.402193 5.991628 5.401271 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183260 6.522172 24 C 4.924596 5.528366 6.982787 5.318048 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154007 6.680764 8.288422 6.583147 4.722123 27 C 5.200802 5.764152 6.971631 5.365768 4.115869 28 C 7.344292 7.807703 9.382833 7.655804 5.970290 29 C 6.562420 7.036361 8.237097 6.632479 5.501384 30 C 7.522429 7.965422 9.363145 7.679895 6.298551 31 C 8.895586 9.288190 10.656930 8.982956 7.708734 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745510 1.088790 2.860911 4.219360 3.077382 35 H 2.164019 4.187899 3.522080 1.090998 2.739958 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733387 38 H 3.225357 2.418295 2.703001 3.786246 3.728873 39 H 3.746292 3.881242 2.131195 3.615209 4.907568 40 H 5.161664 5.049980 3.426969 5.635893 6.479564 41 H 5.624141 5.704418 3.426537 5.380065 7.007163 42 H 4.969633 2.862384 3.711728 6.238514 5.568648 43 H 4.949647 5.364376 7.153399 5.830689 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339665 6.867379 8.570082 6.883507 4.849147 46 H 4.547175 5.149604 6.111830 4.615935 3.709169 47 H 8.285591 8.719486 10.374908 8.627787 6.868245 48 H 7.027726 7.464122 8.476820 6.967847 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620634 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090194 6.840847 4.147682 4.709693 22 C 6.648726 7.243266 1.373378 8.011598 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881132 7.709850 1.467735 9.232579 9.085671 25 C 4.603360 4.080349 7.279771 5.198594 4.728399 26 C 9.106826 9.076650 2.508191 10.473586 10.449516 27 C 8.053823 7.461040 2.478592 9.350849 8.835714 28 C 10.293233 10.057261 3.777471 11.649735 11.440154 29 C 9.370145 8.619758 3.758572 10.646899 9.980087 30 C 10.414489 9.856387 4.267150 11.731822 11.230966 31 C 11.754092 11.065237 5.695663 13.054483 12.426879 32 H 2.755097 3.857363 4.315327 3.989272 4.830684 33 H 4.123354 4.468656 3.613358 5.446781 5.718558 34 H 2.909060 4.160997 4.714491 4.188934 5.155747 35 H 4.550463 3.809563 4.075328 5.572131 4.968425 36 H 3.361555 2.986913 5.339842 4.148428 3.837467 37 H 4.552372 4.617143 4.323422 5.521531 5.573073 38 H 3.982394 2.865927 4.858595 5.029570 4.178409 39 H 3.355178 1.084343 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846560 2.167045 8.857443 3.404513 1.084608 42 H 3.348593 4.590964 7.110547 3.981131 5.089859 43 H 7.567558 8.279112 2.219712 8.922198 9.548594 44 H 5.484121 4.605308 7.995031 5.958823 5.139721 45 H 9.245921 9.484269 2.740925 10.618173 10.833799 46 H 7.275071 6.488349 2.666107 8.525878 7.851140 47 H 11.234541 11.094393 4.655269 12.600881 12.476670 48 H 9.697485 8.689224 4.628207 10.915647 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711901 8.835277 0.000000 24 C 7.860921 2.536322 9.745510 0.000000 25 C 2.089868 7.649840 5.229773 8.000718 0.000000 26 C 8.956965 3.029838 11.059243 1.403628 9.169883 27 C 7.984246 3.768231 9.670132 1.403630 7.769415 28 C 10.004162 4.411477 12.148412 2.425153 10.005279 29 C 9.140213 4.951303 10.892675 2.426029 8.734032 30 C 10.089605 5.212501 12.076070 2.799649 9.809706 31 C 11.325029 6.617338 13.335416 4.228188 10.895673 32 H 4.797987 4.233725 4.857404 5.688928 5.924692 33 H 3.247191 3.775440 6.101288 4.632156 3.889984 34 H 2.645731 4.498244 5.139477 5.982709 4.132621 35 H 6.304937 4.871677 5.719032 4.864288 6.452187 36 H 5.961840 5.803171 4.322747 6.375336 6.415585 37 H 6.876250 4.697688 5.948854 5.370255 7.496910 38 H 3.670967 5.579700 5.075817 5.536910 3.128997 39 H 4.553983 7.206640 3.374994 7.310129 4.102674 40 H 4.638244 8.531015 2.164101 9.965673 5.933375 41 H 5.519546 9.390193 2.146743 9.746185 5.203546 42 H 1.080768 6.923090 4.803484 8.248596 3.149764 43 H 7.584808 1.081203 9.808190 2.945843 8.443516 44 H 3.135220 8.478619 5.778384 8.579180 1.081219 45 H 9.135703 2.738508 11.322701 2.164575 9.573097 46 H 7.326376 4.029117 8.748948 2.148171 7.002358 47 H 10.886907 5.076503 13.148641 3.409850 10.947487 48 H 9.442705 5.892873 11.027646 3.411086 8.807749 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732458 4.912491 6.826568 6.151800 7.009415 34 H 7.025624 6.429336 8.245560 7.742253 8.564306 35 H 6.188035 4.660917 7.125910 5.841568 6.979949 36 H 7.661233 6.340436 8.715633 7.574490 8.680471 37 H 6.510340 5.573558 7.606834 6.817818 7.743601 38 H 6.875138 5.164598 7.722431 6.240702 7.449132 39 H 8.704194 6.881849 9.575603 7.946618 9.241725 40 H 11.150186 10.190972 12.375733 11.515069 12.545958 41 H 11.133133 9.364072 12.047984 10.426529 11.729434 42 H 9.279991 8.532261 10.409100 9.746157 10.623585 43 H 2.927461 4.311193 4.259348 5.312272 5.292579 44 H 9.751021 8.197527 10.478135 9.043672 10.156609 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324338 3.300741 0.000000 34 H 9.927285 2.577935 1.778457 0.000000 35 H 8.219185 3.061658 4.289984 4.727909 0.000000 36 H 9.955375 2.501115 4.743218 4.519872 1.775655 37 H 9.049432 2.483798 4.906071 4.855774 1.774296 38 H 8.614378 4.033245 2.566969 3.473979 3.487209 39 H 10.381477 4.310807 4.507701 4.621124 3.491359 40 H 13.895615 4.521079 6.125969 4.662368 6.452091 41 H 12.859537 5.808996 6.569866 6.159164 5.525972 42 H 11.906819 4.727139 3.640897 2.544183 6.712128 43 H 6.626587 5.172264 4.590858 5.263723 5.934401 44 H 11.148266 6.857775 4.779966 5.184239 7.047465 45 H 4.583062 6.842585 5.943774 7.048328 6.647930 46 H 4.597579 5.563233 4.414569 5.917210 3.817512 47 H 2.673750 8.957179 7.721313 9.091389 8.142052 48 H 2.673390 8.041716 6.638636 8.268495 6.066445 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134736 4.672889 2.394299 0.000000 40 H 4.960382 6.180205 6.006813 4.954214 0.000000 41 H 4.505687 6.274827 4.731282 2.501032 4.303223 42 H 6.195808 7.016226 4.496618 5.224572 4.234973 43 H 6.849166 5.674821 6.556667 8.261323 9.376366 44 H 7.091791 8.242653 3.647722 4.459274 6.724886 45 H 7.970259 6.712414 7.409656 9.223316 11.207301 46 H 5.513778 4.974133 4.243880 5.854389 9.416674 47 H 9.700539 8.515492 8.757879 10.637965 13.290574 48 H 7.821975 7.237319 6.325802 7.910761 11.840348 41 42 43 44 45 41 H 0.000000 42 H 5.989448 0.000000 43 H 10.433084 7.587725 0.000000 44 H 5.408653 4.166922 9.274814 0.000000 45 H 11.589752 9.338252 2.281050 10.236601 0.000000 46 H 8.334830 7.936998 4.777706 7.401950 4.298911 47 H 13.105120 11.247260 4.716002 11.429505 2.459395 48 H 10.352025 10.137707 6.332127 8.997093 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351493497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0808924357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2448 949. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001312 -0.000001736 -0.000001429 2 9 0.000000810 -0.000001199 0.000001009 3 9 -0.000000803 0.000000866 0.000002684 4 8 -0.000000549 0.000000773 0.000000489 5 7 0.000000091 -0.000000585 0.000002713 6 7 0.000000274 -0.000000106 -0.000001516 7 7 -0.000000052 0.000000048 0.000002586 8 7 0.000000302 -0.000000631 0.000004192 9 7 -0.000000762 0.000001291 -0.000003468 10 6 -0.000000186 -0.000000039 0.000000662 11 6 0.000000050 -0.000000208 -0.000000691 12 6 0.000000522 -0.000000701 0.000001202 13 6 -0.000000351 0.000000218 0.000001099 14 6 -0.000000379 0.000000554 -0.000001290 15 6 0.000000438 -0.000000629 -0.000000989 16 6 0.000000350 -0.000000321 0.000001199 17 6 -0.000000647 0.000001092 0.000001771 18 6 0.000000380 -0.000000692 -0.000001832 19 6 0.000000200 -0.000000185 0.000002007 20 6 -0.000000975 0.000001355 0.000001937 21 6 0.000000801 -0.000000945 0.000003051 22 6 0.000001159 -0.000001648 -0.000001881 23 6 -0.000000503 0.000000686 0.000002276 24 6 0.000000288 -0.000000298 -0.000002207 25 6 -0.000000401 0.000000460 0.000003745 26 6 0.000000719 -0.000000763 -0.000002797 27 6 -0.000000370 0.000000640 -0.000002064 28 6 0.000000336 -0.000000301 -0.000003348 29 6 -0.000000418 0.000000995 -0.000002116 30 6 -0.000000188 0.000000570 -0.000002937 31 6 -0.000001003 0.000000773 -0.000002983 32 1 0.000000578 -0.000000740 -0.000000567 33 1 0.000000572 -0.000000808 0.000000892 34 1 0.000000976 -0.000001347 0.000001081 35 1 -0.000000737 0.000001079 -0.000001321 36 1 -0.000000557 0.000000853 -0.000000884 37 1 -0.000000217 0.000000358 -0.000002082 38 1 -0.000000574 0.000000819 0.000001312 39 1 -0.000001211 0.000001597 0.000001335 40 1 0.000000440 -0.000000692 0.000002013 41 1 -0.000001512 0.000002005 0.000002264 42 1 0.000001077 -0.000001460 0.000003030 43 1 0.000001567 -0.000002130 -0.000002269 44 1 -0.000000581 0.000000719 0.000004236 45 1 0.000001058 -0.000001454 -0.000003070 46 1 -0.000000679 0.000000947 -0.000001448 47 1 0.000000549 -0.000000738 -0.000003617 48 1 -0.000001195 0.000001656 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000057 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= 6.82D-12 DEPred=-2.61D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00253 0.00306 0.00338 0.00631 Eigenvalues --- 0.00671 0.01018 0.01269 0.01492 0.01536 Eigenvalues --- 0.01819 0.01895 0.01932 0.02050 0.02063 Eigenvalues --- 0.02123 0.02129 0.02166 0.02173 0.02179 Eigenvalues --- 0.02189 0.02197 0.02204 0.02218 0.02224 Eigenvalues --- 0.02244 0.02257 0.02263 0.02288 0.02433 Eigenvalues --- 0.02479 0.02511 0.02755 0.03549 0.04065 Eigenvalues --- 0.04954 0.05135 0.05402 0.05617 0.05660 Eigenvalues --- 0.05683 0.05924 0.06595 0.06707 0.06908 Eigenvalues --- 0.07860 0.08525 0.08714 0.09179 0.12793 Eigenvalues --- 0.14247 0.15084 0.15530 0.15958 0.15991 Eigenvalues --- 0.16000 0.16003 0.16009 0.16010 0.16030 Eigenvalues --- 0.16071 0.16133 0.16187 0.16362 0.17241 Eigenvalues --- 0.17794 0.19567 0.20763 0.21832 0.22126 Eigenvalues --- 0.22527 0.22759 0.23067 0.23872 0.24146 Eigenvalues --- 0.24482 0.24733 0.24921 0.25017 0.25110 Eigenvalues --- 0.25338 0.25665 0.25864 0.26456 0.27808 Eigenvalues --- 0.27974 0.28874 0.30550 0.32150 0.32261 Eigenvalues --- 0.33005 0.33650 0.34186 0.34453 0.34469 Eigenvalues --- 0.34559 0.34659 0.34892 0.35137 0.35340 Eigenvalues --- 0.35363 0.35401 0.35483 0.35554 0.35605 Eigenvalues --- 0.35639 0.35920 0.35988 0.36140 0.36221 Eigenvalues --- 0.37340 0.41154 0.41788 0.42340 0.42914 Eigenvalues --- 0.43321 0.44772 0.45102 0.45561 0.46213 Eigenvalues --- 0.46549 0.46629 0.47073 0.47466 0.47709 Eigenvalues --- 0.48743 0.49347 0.49775 0.49921 0.52314 Eigenvalues --- 0.53041 0.53856 0.55281 0.56440 0.61440 Eigenvalues --- 0.63505 0.67019 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.77737599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30828546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 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2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 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D104 -3.12124 -0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.448940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632403 2.627212 2 9 0 -3.562710 -1.019373 1.751035 3 9 0 -6.953516 -0.906450 -1.481365 4 8 0 -0.769922 0.276111 -1.203136 5 7 0 -2.139435 1.986225 0.764302 6 7 0 1.556492 -1.068170 0.257565 7 7 0 -1.855705 2.696807 -0.348959 8 7 0 -3.726992 3.486218 0.631599 9 7 0 8.614114 0.926897 -1.746284 10 6 0 -1.497958 -0.215968 -0.101473 11 6 0 -0.872975 -1.582258 0.305325 12 6 0 -1.382459 0.793791 1.068532 13 6 0 -2.971775 -0.418665 -0.466349 14 6 0 -0.802250 -2.536031 -0.888551 15 6 0 0.489477 -1.405544 0.914389 16 6 0 -3.934362 -0.804103 0.467470 17 6 0 -3.417760 -0.207631 -1.772130 18 6 0 2.656128 -0.963929 1.077844 19 6 0 -5.274466 -0.974701 0.158369 20 6 0 -4.752269 -0.367610 -2.134335 21 6 0 -3.261616 2.458905 1.325447 22 6 0 2.412122 -1.233211 2.402274 23 6 0 -5.660255 -0.748758 -1.156390 24 6 0 3.943305 -0.572077 0.491434 25 6 0 -2.836564 3.584767 -0.383152 26 6 0 5.139764 -0.644765 1.221756 27 6 0 3.983319 -0.109694 -0.833247 28 6 0 6.342738 -0.258781 0.652455 29 6 0 5.180897 0.277449 -1.414422 30 6 0 6.368253 0.205850 -0.671530 31 6 0 7.606026 0.603073 -1.263861 32 1 0 -1.530807 -2.008698 1.069479 33 1 0 -0.332043 1.063923 1.199470 34 1 0 -1.766345 0.383445 2.001115 35 1 0 -0.133951 -2.135078 -1.652023 36 1 0 -1.794051 -2.674806 -1.326891 37 1 0 -0.424303 -3.510989 -0.570038 38 1 0 -0.985775 1.225697 -1.277581 39 1 0 -2.686403 0.084247 -2.517600 40 1 0 -5.988678 -1.270758 0.917974 41 1 0 -5.088651 -0.201835 -3.152048 42 1 0 -3.687811 2.036053 2.224121 43 1 0 3.095438 -1.208839 3.239821 44 1 0 -2.900904 4.328215 -1.165571 45 1 0 5.137314 -1.016767 2.241283 46 1 0 3.057945 -0.056509 -1.396679 47 1 0 7.264291 -0.319351 1.222358 48 1 0 5.204628 0.636895 -2.438235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455011 0.000000 3 F 8.771404 4.686014 0.000000 4 O 4.545432 4.266741 6.301802 0.000000 5 N 4.998357 3.468858 6.048633 2.944634 0.000000 6 N 2.562168 5.332829 8.687363 3.058258 4.821409 7 N 5.869612 4.597155 6.344563 2.787169 1.350844 8 N 7.094670 4.645480 5.845563 4.734480 2.188133 9 N 9.345172 12.817733 15.677451 9.422243 11.093423 10 C 3.815716 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105092 6.373536 2.395748 3.814270 12 C 3.593725 2.916654 6.358418 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952746 4.109478 6.391012 2.829868 4.997078 15 C 1.749150 4.155638 7.834978 2.982945 4.293926 16 C 5.235164 1.353516 3.594958 3.737843 3.331036 17 C 6.233384 3.618374 3.615863 2.751147 3.588956 18 C 2.536710 6.255415 9.944754 4.298649 5.639073 19 C 6.554952 2.338522 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358434 4.140120 4.557361 21 C 5.884162 3.517130 5.730091 4.167357 1.340747 22 C 1.712500 6.014022 10.144190 5.040082 5.810713 23 C 7.506171 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624102 11.079009 5.079910 6.604475 25 C 7.016498 5.126418 6.190832 3.986300 2.087577 26 C 4.702662 8.726599 12.394466 6.453875 7.753587 27 C 4.966883 8.027988 10.984955 4.783195 6.665820 28 C 6.077045 9.995164 13.481953 7.370160 8.774955 29 C 6.285575 9.388958 12.192214 5.954568 7.826494 30 C 6.759459 10.295341 13.392632 7.158288 8.809774 31 C 8.183989 11.681721 14.639202 8.382547 10.049904 32 H 2.797386 2.360490 6.093236 3.311205 4.052526 33 H 3.241246 3.883498 7.410341 2.566106 2.075254 34 H 3.293702 2.292895 6.379517 3.357321 2.058593 35 H 4.400837 4.958023 6.931459 2.533731 5.181287 36 H 4.822368 3.916918 5.456283 3.126031 5.120312 37 H 3.893449 4.630888 7.088354 3.855178 5.911134 38 H 5.145004 4.566558 6.340466 0.976652 2.465486 39 H 6.427120 4.495236 4.501501 2.331852 3.832438 40 H 6.973144 2.577306 2.611602 5.841861 5.044624 41 H 8.347286 5.199720 2.601035 4.762155 5.368732 42 H 5.781125 3.094365 5.749242 4.832966 2.128620 43 H 2.449357 6.825197 11.106868 6.073380 6.613662 44 H 7.958107 6.127094 6.627602 4.578432 3.128764 45 H 4.435178 8.713827 12.651421 6.959238 8.009402 46 H 4.893489 7.393801 10.047832 3.847163 5.987935 47 H 6.780615 10.862481 14.484504 8.413452 9.693068 48 H 7.109492 9.856948 12.293005 6.111536 8.124789 6 7 8 9 10 6 N 0.000000 7 N 5.117227 0.000000 8 N 6.985525 2.255300 0.000000 9 N 7.603008 10.709912 12.826042 0.000000 10 C 3.191367 2.945079 4.383169 10.308519 0.000000 11 C 2.483722 4.438946 5.825918 10.025458 1.556547 12 C 3.572394 2.419651 3.596792 10.386163 1.549796 13 C 4.631535 3.311428 4.126009 11.733780 1.531782 14 C 3.005306 5.365027 6.865308 10.069533 2.546801 15 C 1.297598 4.891340 6.464358 8.861670 2.529223 16 C 5.501206 4.152558 4.298464 12.859290 2.570149 17 C 5.440898 3.591822 4.417924 12.085272 2.544956 18 C 1.375836 5.982758 7.794047 6.859192 4.382542 19 C 6.832317 5.042348 4.745358 14.146959 3.860726 20 C 6.783246 4.579115 4.853203 13.434527 3.840059 21 C 6.065871 2.199277 1.324150 12.361859 3.507355 22 C 2.314976 6.420955 7.943363 7.767966 4.753132 23 C 7.360892 5.196004 4.986926 14.384486 4.326827 24 C 2.449016 6.709722 8.678874 5.391731 5.485043 25 C 6.431118 1.323528 1.353623 11.833868 4.039405 26 C 3.734806 7.910110 9.799627 4.832234 6.781900 27 C 2.828080 6.496551 8.632801 4.832434 5.530930 28 C 4.870237 8.772275 10.743599 3.509833 7.876977 29 C 4.212190 7.516799 9.686737 3.509829 6.824544 30 C 5.063536 8.598977 10.694528 2.592083 7.898113 31 C 6.457914 9.733711 11.846628 1.163544 9.214364 32 H 3.327944 4.925373 5.933723 10.930035 2.141515 33 H 2.999928 2.717626 4.208999 9.419659 2.165625 34 H 4.023481 3.298860 3.917513 11.049538 2.202773 35 H 2.764492 5.292402 7.051514 9.268938 2.819167 36 H 4.039545 5.460254 6.747604 11.021709 2.763187 37 H 3.252052 6.374520 7.830236 10.137622 3.497063 38 H 3.752549 1.945065 4.033509 9.615968 1.929756 39 H 5.199209 3.495502 4.751178 11.358111 2.709280 40 H 7.576726 5.867551 5.275041 15.005649 4.724238 41 H 7.518905 5.168304 5.456357 13.820854 4.711611 42 H 6.403613 3.227065 2.154214 12.974271 3.908381 43 H 3.358867 7.255841 8.682853 7.738114 5.766223 44 H 7.142455 2.102567 2.149698 12.020892 4.873414 45 H 4.093906 8.330805 10.071935 5.636192 7.082135 46 H 2.452416 5.729086 7.918346 5.653346 4.739119 47 H 5.836997 9.733478 11.646444 3.491130 8.862293 48 H 4.845976 7.645692 9.864905 3.491059 7.149300 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520285 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827336 4.486850 17 C 3.561088 3.635197 1.395887 3.611516 4.890693 18 C 3.665200 4.404527 5.861326 4.277686 2.217232 19 C 4.445655 4.370776 2.449864 4.851238 5.829257 20 C 4.740910 4.791954 2.440275 4.675112 6.152067 21 C 4.803880 2.523855 3.402198 5.991633 5.401263 22 C 3.912913 4.504048 6.154578 4.781115 2.437224 23 C 5.074385 5.062537 2.795182 5.183271 6.522170 24 C 4.924597 5.528327 6.982780 5.318060 3.578056 25 C 5.570263 3.465740 4.006579 6.469778 6.135908 26 C 6.154005 6.680742 8.288419 6.583147 4.722121 27 C 5.200806 5.764080 6.971615 5.365803 4.115871 28 C 7.344291 7.807670 9.382828 7.655811 5.970288 29 C 6.562423 7.036285 8.237079 6.632515 5.501386 30 C 7.522431 7.965365 9.363133 7.679918 6.298551 31 C 8.895587 9.288126 10.656916 8.982981 7.708734 32 H 1.094772 2.806413 2.638818 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188150 2.618097 34 H 2.745507 1.088790 2.860913 4.219360 3.077368 35 H 2.164018 4.187895 3.522094 1.090998 2.739955 36 H 2.169371 4.235402 2.686585 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786242 3.728879 39 H 3.746287 3.881246 2.131195 3.615203 4.907571 40 H 5.161666 5.049979 3.426969 5.635910 6.479558 41 H 5.624137 5.704422 3.426537 5.380067 7.007164 42 H 4.969634 2.862385 3.711735 6.238521 5.568638 43 H 4.949647 5.364381 7.153401 5.830683 3.498193 44 H 6.419481 4.448488 4.798625 7.183242 6.978318 45 H 6.339660 6.867380 8.570083 6.883491 4.849143 46 H 4.547182 5.149512 6.111809 4.615987 3.709173 47 H 8.285589 8.719463 10.374905 8.627787 6.868243 48 H 7.027732 7.464030 8.476798 6.967895 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620625 6.751774 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440339 4.090206 6.840819 4.147685 4.709706 22 C 6.648719 7.243271 1.373378 8.011589 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881120 7.709851 1.467735 9.232569 9.085673 25 C 4.603357 4.080359 7.279753 5.198592 4.728409 26 C 9.106817 9.076655 2.508191 10.473578 10.449520 27 C 8.053803 7.461036 2.478592 9.350835 8.835714 28 C 10.293221 10.057264 3.777470 11.649725 11.440158 29 C 9.370124 8.619754 3.758572 10.646885 9.980088 30 C 10.414472 9.856386 4.267149 11.731809 11.230969 31 C 11.754072 11.065235 5.695662 13.054470 12.426882 32 H 2.755094 3.857353 4.315327 3.989267 4.830673 33 H 4.123354 4.468658 3.613329 5.446781 5.718561 34 H 2.909061 4.161000 4.714459 4.188936 5.155751 35 H 4.550481 3.809577 4.075329 5.572153 4.968443 36 H 3.361577 2.986908 5.339846 4.148451 3.837469 37 H 4.552381 4.617140 4.323435 5.521541 5.573073 38 H 3.982393 2.865930 4.858596 5.029570 4.178412 39 H 3.355177 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651727 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348596 4.590977 7.110514 3.981136 5.089873 43 H 7.567551 8.279119 2.219712 8.922189 9.548597 44 H 5.484118 4.605318 7.995018 5.958820 5.139731 45 H 9.245916 9.484275 2.740924 10.618167 10.833803 46 H 7.275048 6.488340 2.666108 8.525863 7.851138 47 H 11.234531 11.094397 4.655269 12.600873 12.476675 48 H 9.697460 8.689217 4.628206 10.915631 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711909 8.835273 0.000000 24 C 7.860872 2.536322 9.745507 0.000000 25 C 2.089868 7.649850 5.229777 8.000679 0.000000 26 C 8.956937 3.029839 11.059241 1.403628 9.169868 27 C 7.984156 3.768228 9.670127 1.403630 7.769326 28 C 10.004117 4.411476 12.148410 2.425153 10.005245 29 C 9.140113 4.951300 10.892670 2.426028 8.733930 30 C 10.089527 5.212499 12.076067 2.799649 9.809633 31 C 11.324941 6.617335 13.335412 4.228187 10.895587 32 H 4.797989 4.233723 4.857395 5.688929 5.924693 33 H 3.247190 3.775447 6.101290 4.632106 3.889984 34 H 2.645732 4.498232 5.139480 5.982664 4.132622 35 H 6.304943 4.871670 5.719054 4.864297 6.452192 36 H 5.961849 5.803168 4.322762 6.375345 6.415585 37 H 6.876252 4.697682 5.948859 5.370282 7.496911 38 H 3.670969 5.579719 5.075818 5.536898 3.128998 39 H 4.553997 7.206651 3.374994 7.310135 4.102689 40 H 4.638242 8.531002 2.164101 9.965660 5.933370 41 H 5.519562 9.390198 2.146743 9.746192 5.203560 42 H 1.080768 6.923078 4.803495 8.248544 3.149764 43 H 7.584808 1.081203 9.808186 2.945841 8.443532 44 H 3.135220 8.478633 5.778387 8.579144 1.081219 45 H 9.135704 2.738510 11.322699 2.164574 9.573114 46 H 7.326264 4.029114 8.748941 2.148172 7.002240 47 H 10.886876 5.076504 13.148640 3.409850 10.947469 48 H 9.442580 5.892869 11.027640 3.411086 8.807615 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451725 2.451520 1.428539 32 H 6.810288 6.134506 8.076437 7.512869 8.386328 33 H 5.732433 4.912399 6.826528 6.151705 7.009344 34 H 7.025594 6.429264 8.245519 7.742177 8.564244 35 H 6.188029 4.660953 7.125911 5.841605 6.979969 36 H 7.661231 6.340465 8.715638 7.574521 8.680489 37 H 6.510347 5.573619 7.606852 6.817882 7.743644 38 H 6.875140 5.164552 7.722424 6.240653 7.449102 39 H 8.704203 6.881850 9.575611 7.946618 9.241730 40 H 11.150174 10.190956 12.375720 11.515052 12.545942 41 H 11.133141 9.364079 12.047994 10.426537 11.729443 42 H 9.279958 8.532172 10.409050 9.746059 10.623505 43 H 2.927463 4.311187 4.259347 5.312266 5.292574 44 H 9.751011 8.197439 10.478105 9.043569 10.156537 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324261 3.300747 0.000000 34 H 9.927218 2.577940 1.778456 0.000000 35 H 8.219208 3.061658 4.289972 4.727906 0.000000 36 H 9.955396 2.501117 4.743212 4.519878 1.775655 37 H 9.049480 2.483796 4.906066 4.855772 1.774296 38 H 8.614343 4.033245 2.566967 3.473979 3.487208 39 H 10.381481 4.310796 4.507704 4.621128 3.491367 40 H 13.895598 4.521075 6.125969 4.662368 6.452114 41 H 12.859547 5.808984 6.569869 6.159169 5.525990 42 H 11.906729 4.727143 3.640896 2.544184 6.712134 43 H 6.626582 5.172263 4.590871 5.263715 5.934392 44 H 11.148180 6.857775 4.779966 5.184239 7.047469 45 H 4.583062 6.842580 5.943779 7.048318 6.647908 46 H 4.597578 5.563239 4.414452 5.917124 3.817571 47 H 2.673749 8.957177 7.721287 9.091358 8.142046 48 H 2.673389 8.041723 6.638522 8.268406 6.066497 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983675 4.822039 0.000000 39 H 3.134718 4.672881 2.394304 0.000000 40 H 4.960410 6.180217 6.006812 4.954214 0.000000 41 H 4.505682 6.274824 4.731286 2.501032 4.303223 42 H 6.195822 7.016230 4.496620 5.224585 4.234975 43 H 6.849162 5.674812 6.556690 8.261335 9.376351 44 H 7.091788 8.242653 3.647723 4.459289 6.724880 45 H 7.970244 6.712396 7.409675 9.223327 11.207291 46 H 5.513821 4.974216 4.243809 5.854385 9.416657 47 H 9.700537 8.515499 8.757881 10.637975 13.290562 48 H 7.822017 7.237401 6.325733 7.910758 11.840329 41 42 43 44 45 41 H 0.000000 42 H 5.989465 0.000000 43 H 10.433090 7.587716 0.000000 44 H 5.408668 4.166922 9.274835 0.000000 45 H 11.589759 9.338246 2.281059 10.236623 0.000000 46 H 8.334835 7.936891 4.777699 7.401831 4.298911 47 H 13.105130 11.247222 4.716003 11.429492 2.459396 48 H 10.352033 10.137587 6.332120 8.996953 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1360939040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0818369984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2674 1898. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3342 2802. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001214 -0.000001733 -0.000001407 2 9 0.000000923 -0.000001259 0.000001176 3 9 -0.000000447 0.000000903 0.000002783 4 8 -0.000000541 0.000000755 0.000000676 5 7 0.000000749 -0.000000585 0.000001945 6 7 -0.000000087 -0.000000226 -0.000001281 7 7 -0.000000427 0.000000370 0.000002777 8 7 0.000000110 -0.000000309 0.000003983 9 7 -0.000000846 0.000001221 -0.000003432 10 6 0.000000186 0.000000177 0.000000535 11 6 0.000000356 -0.000000335 -0.000000530 12 6 0.000000506 -0.000000783 0.000001251 13 6 0.000000059 0.000000308 0.000001245 14 6 -0.000000362 0.000000617 -0.000001252 15 6 0.000000457 -0.000000566 -0.000001326 16 6 0.000000020 -0.000000422 0.000001534 17 6 -0.000001094 0.000001157 0.000001116 18 6 0.000000738 -0.000000680 -0.000001939 19 6 -0.000000034 -0.000000197 0.000001756 20 6 -0.000001016 0.000001319 0.000002153 21 6 0.000000378 -0.000000869 0.000003336 22 6 0.000001159 -0.000001527 -0.000001980 23 6 -0.000000622 0.000000685 0.000002080 24 6 0.000000229 -0.000000284 -0.000002228 25 6 0.000000091 -0.000000044 0.000003754 26 6 0.000000471 -0.000000741 -0.000002840 27 6 -0.000000388 0.000000532 -0.000001847 28 6 0.000000314 -0.000000428 -0.000002972 29 6 -0.000000895 0.000000969 -0.000002333 30 6 -0.000000359 0.000000485 -0.000002818 31 6 -0.000000325 0.000001018 -0.000003293 32 1 0.000000506 -0.000000744 -0.000000580 33 1 0.000000532 -0.000000851 0.000000878 34 1 0.000000924 -0.000001377 0.000001172 35 1 -0.000000761 0.000001065 -0.000001325 36 1 -0.000000623 0.000000831 -0.000000916 37 1 -0.000000225 0.000000365 -0.000002103 38 1 -0.000000661 0.000000799 0.000001314 39 1 -0.000001164 0.000001638 0.000001363 40 1 0.000000483 -0.000000701 0.000002025 41 1 -0.000001441 0.000002008 0.000002369 42 1 0.000000976 -0.000001630 0.000003269 43 1 0.000001573 -0.000002126 -0.000002188 44 1 -0.000000625 0.000000720 0.000004309 45 1 0.000001109 -0.000001411 -0.000003090 46 1 -0.000000624 0.000000945 -0.000001453 47 1 0.000000627 -0.000000723 -0.000003617 48 1 -0.000001123 0.000001664 -0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004309 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000071 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= -3.77D-11 DEPred=-1.45D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00197 0.00325 0.00374 0.00600 Eigenvalues --- 0.00676 0.01025 0.01232 0.01491 0.01538 Eigenvalues --- 0.01821 0.01903 0.01930 0.02047 0.02063 Eigenvalues --- 0.02123 0.02130 0.02167 0.02172 0.02174 Eigenvalues --- 0.02188 0.02197 0.02203 0.02218 0.02223 Eigenvalues --- 0.02244 0.02257 0.02264 0.02290 0.02451 Eigenvalues --- 0.02484 0.02511 0.02744 0.03505 0.04068 Eigenvalues --- 0.04951 0.05186 0.05396 0.05619 0.05660 Eigenvalues --- 0.05683 0.05923 0.06619 0.06710 0.06933 Eigenvalues --- 0.07887 0.08529 0.08699 0.09196 0.12846 Eigenvalues --- 0.14379 0.15104 0.15677 0.15959 0.15991 Eigenvalues --- 0.16001 0.16002 0.16009 0.16012 0.16026 Eigenvalues --- 0.16065 0.16128 0.16180 0.16397 0.17253 Eigenvalues --- 0.17826 0.19825 0.20725 0.22022 0.22168 Eigenvalues --- 0.22573 0.22776 0.23171 0.23928 0.24212 Eigenvalues --- 0.24529 0.24738 0.24958 0.25016 0.25145 Eigenvalues --- 0.25316 0.25693 0.25869 0.26472 0.27845 Eigenvalues --- 0.28186 0.28925 0.30584 0.32117 0.32264 Eigenvalues --- 0.33069 0.33725 0.34256 0.34456 0.34466 Eigenvalues --- 0.34577 0.34642 0.34903 0.35202 0.35344 Eigenvalues --- 0.35362 0.35439 0.35480 0.35557 0.35567 Eigenvalues --- 0.35647 0.35918 0.36047 0.36121 0.36255 Eigenvalues --- 0.37413 0.41238 0.42006 0.42344 0.42777 Eigenvalues --- 0.43255 0.44697 0.45256 0.45551 0.46241 Eigenvalues --- 0.46552 0.46861 0.47237 0.47459 0.47718 Eigenvalues --- 0.49269 0.49289 0.49792 0.50963 0.52290 Eigenvalues --- 0.52836 0.53929 0.55422 0.56484 0.61514 Eigenvalues --- 0.63443 0.67336 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.55702240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42701 0.57299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 0.00000 -0.00000 2.92869 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 -0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 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0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 -0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.627850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632381 2.627215 2 9 0 -3.562716 -1.019390 1.751027 3 9 0 -6.953508 -0.906456 -1.481388 4 8 0 -0.769919 0.276130 -1.203121 5 7 0 -2.139451 1.986224 0.764320 6 7 0 1.556496 -1.068166 0.257565 7 7 0 -1.855719 2.696815 -0.348935 8 7 0 -3.727017 3.486208 0.631616 9 7 0 8.614125 0.926855 -1.746303 10 6 0 -1.497959 -0.215960 -0.101466 11 6 0 -0.872971 -1.582250 0.305325 12 6 0 -1.382471 0.793792 1.068546 13 6 0 -2.971774 -0.418661 -0.466350 14 6 0 -0.802244 -2.536017 -0.888555 15 6 0 0.489480 -1.405534 0.914390 16 6 0 -3.934363 -0.804111 0.467462 17 6 0 -3.417753 -0.207618 -1.772131 18 6 0 2.656132 -0.963920 1.077844 19 6 0 -5.274464 -0.974713 0.158354 20 6 0 -4.752260 -0.367601 -2.134343 21 6 0 -3.261639 2.458894 1.325461 22 6 0 2.412124 -1.233193 2.402275 23 6 0 -5.660249 -0.748761 -1.156405 24 6 0 3.943309 -0.572076 0.491431 25 6 0 -2.836583 3.584769 -0.383129 26 6 0 5.139765 -0.644735 1.221763 27 6 0 3.983330 -0.109732 -0.833263 28 6 0 6.342741 -0.258761 0.652458 29 6 0 5.180909 0.277400 -1.414442 30 6 0 6.368261 0.205830 -0.671541 31 6 0 7.606036 0.603041 -1.263877 32 1 0 -1.530802 -2.008696 1.069477 33 1 0 -0.332057 1.063928 1.199491 34 1 0 -1.766360 0.383439 2.001125 35 1 0 -0.133947 -2.135057 -1.652026 36 1 0 -1.794045 -2.674795 -1.326894 37 1 0 -0.424292 -3.510974 -0.570047 38 1 0 -0.985778 1.225715 -1.277563 39 1 0 -2.686396 0.084269 -2.517596 40 1 0 -5.988679 -1.270780 0.917953 41 1 0 -5.088639 -0.201819 -3.152056 42 1 0 -3.687837 2.036033 2.224129 43 1 0 3.095439 -1.208818 3.239823 44 1 0 -2.900924 4.328222 -1.165543 45 1 0 5.137311 -1.016704 2.241302 46 1 0 3.057960 -0.056570 -1.396703 47 1 0 7.264290 -0.319308 1.222369 48 1 0 5.204644 0.636814 -2.438266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545421 4.266741 6.301802 0.000000 5 N 4.998345 3.468860 6.048631 2.944633 0.000000 6 N 2.562168 5.332835 8.687363 3.058258 4.821423 7 N 5.869598 4.597157 6.344561 2.787169 1.350844 8 N 7.094659 4.645480 5.845556 4.734479 2.188133 9 N 9.345173 12.817747 15.677449 9.422249 11.093462 10 C 3.815710 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593714 2.916655 6.358417 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109472 6.391007 2.829870 4.997078 15 C 1.749151 4.155642 7.834979 2.982941 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331036 17 C 6.233381 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255423 9.944755 4.298645 5.639084 19 C 6.554955 2.338523 2.347892 4.869204 4.354612 20 C 7.394582 4.115331 2.358433 4.140121 4.557358 21 C 5.884153 3.517131 5.730085 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040073 5.810712 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624112 11.079009 5.079910 6.604494 25 C 7.016485 5.126419 6.190828 3.986299 2.087577 26 C 4.702662 8.726606 12.394465 6.453869 7.753592 27 C 4.966884 8.028003 10.984956 4.783206 6.665865 28 C 6.077045 9.995173 13.481952 7.370157 8.774967 29 C 6.285577 9.388974 12.192213 5.954579 7.826542 30 C 6.759460 10.295354 13.392631 7.158292 8.809806 31 C 8.183990 11.681735 14.639201 8.382552 10.049940 32 H 2.797388 2.360489 6.093241 3.311205 4.052525 33 H 3.241230 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292896 6.379517 3.357321 2.058593 35 H 4.400843 4.958017 6.931449 2.533732 5.181287 36 H 4.822373 3.916907 5.456276 3.126037 5.120310 37 H 3.893460 4.630884 7.088351 3.855178 5.911133 38 H 5.144992 4.566559 6.340465 0.976652 2.465486 39 H 6.427116 4.495236 4.501501 2.331853 3.832434 40 H 6.973150 2.577306 2.611602 5.841861 5.044624 41 H 8.347285 5.199720 2.601035 4.762155 5.368728 42 H 5.781118 3.094364 5.749235 4.832965 2.128620 43 H 2.449356 6.825204 11.106871 6.073369 6.613659 44 H 7.958094 6.127096 6.627598 4.578432 3.128764 45 H 4.435178 8.713830 12.651422 6.959227 8.009390 46 H 4.893490 7.393819 10.047833 3.847183 5.987997 47 H 6.780615 10.862488 14.484503 8.413446 9.693072 48 H 7.109493 9.856967 12.293005 6.111554 8.124851 6 7 8 9 10 6 N 0.000000 7 N 5.117239 0.000000 8 N 6.985538 2.255300 0.000000 9 N 7.603008 10.709950 12.826090 0.000000 10 C 3.191372 2.945079 4.383167 10.308529 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572408 2.419651 3.596792 10.386193 1.549796 13 C 4.631537 3.311427 4.126005 11.733787 1.531782 14 C 3.005301 5.365028 6.865305 10.069520 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529222 16 C 5.501210 4.152558 4.298461 12.859299 2.570149 17 C 5.440898 3.591819 4.417917 12.085272 2.544956 18 C 1.375836 5.982765 7.794059 6.859192 4.382544 19 C 6.832320 5.042348 4.745354 14.146965 3.860726 20 C 6.783245 4.579112 4.853194 13.434524 3.840059 21 C 6.065886 2.199277 1.324150 12.361904 3.507354 22 C 2.314976 6.420950 7.943364 7.767968 4.753129 23 C 7.360893 5.196003 4.986919 14.384486 4.326827 24 C 2.449016 6.709739 8.678896 5.391732 5.485048 25 C 6.431130 1.323528 1.353623 11.833912 4.039405 26 C 3.734808 7.910111 9.799632 4.832235 6.781900 27 C 2.828078 6.496597 8.632851 4.832434 5.530944 28 C 4.870238 8.772284 10.743615 3.509833 7.876980 29 C 4.212188 7.516848 9.686793 3.509829 6.824558 30 C 5.063535 8.599008 10.694567 2.592083 7.898121 31 C 6.457914 9.733746 11.846672 1.163544 9.214374 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999947 2.717626 4.209000 9.419696 2.165626 34 H 4.023497 3.298860 3.917513 11.049570 2.202773 35 H 2.764488 5.292403 7.051510 9.268925 2.819166 36 H 4.039541 5.460256 6.747599 11.021697 2.763188 37 H 3.252042 6.374521 7.830233 10.137598 3.497063 38 H 3.752554 1.945066 4.033508 9.615986 1.929756 39 H 5.199207 3.495498 4.751170 11.358108 2.709281 40 H 7.576729 5.867552 5.275038 15.005657 4.724238 41 H 7.518902 5.168301 5.456348 13.820847 4.711611 42 H 6.403627 3.227065 2.154215 12.974316 3.908379 43 H 3.358867 7.255833 8.682852 7.738117 5.766219 44 H 7.142466 2.102567 2.149698 12.020937 4.873413 45 H 4.093910 8.330788 10.071922 5.636191 7.082130 46 H 2.452411 5.729152 7.918413 5.653346 4.739139 47 H 5.836998 9.733477 11.646450 3.491130 8.862293 48 H 4.845973 7.645760 9.864979 3.491060 7.149319 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827330 4.486852 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665200 4.404537 5.861328 4.277684 2.217233 19 C 4.445655 4.370775 2.449864 4.851231 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803879 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504048 6.154577 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528344 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154006 6.680748 8.288419 6.583150 4.722123 27 C 5.200803 5.764117 6.971623 5.365783 4.115869 28 C 7.344292 7.807681 9.382829 7.655810 5.970289 29 C 6.562421 7.036323 8.237088 6.632495 5.501385 30 C 7.522430 7.965391 9.363138 7.679907 6.298551 31 C 8.895586 9.288155 10.656921 8.982968 7.708734 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618100 34 H 2.745508 1.088790 2.860912 4.219360 3.077374 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615204 4.907569 40 H 5.161665 5.049979 3.426969 5.635903 6.479561 41 H 5.624138 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568642 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339664 6.867372 8.570081 6.883504 4.849146 46 H 4.547177 5.149562 6.111820 4.615955 3.709170 47 H 8.285591 8.719468 10.374905 8.627791 6.868245 48 H 7.027728 7.464078 8.476809 6.967867 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090200 6.840832 4.147681 4.709699 22 C 6.648722 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709850 1.467735 9.232573 9.085672 25 C 4.603356 4.080354 7.279762 5.198591 4.728403 26 C 9.106820 9.076651 2.508191 10.473581 10.449517 27 C 8.053813 7.461038 2.478592 9.350842 8.835713 28 C 10.293226 10.057261 3.777471 11.649729 11.440155 29 C 9.370134 8.619755 3.758572 10.646892 9.980087 30 C 10.414479 9.856385 4.267150 11.731815 11.230966 31 C 11.754081 11.065235 5.695662 13.054476 12.426879 32 H 2.755096 3.857357 4.315327 3.989270 4.830678 33 H 4.123354 4.468657 3.613342 5.446781 5.718560 34 H 2.909061 4.160999 4.714473 4.188936 5.155750 35 H 4.550473 3.809571 4.075328 5.572144 4.968435 36 H 3.361568 2.986909 5.339844 4.148441 3.837467 37 H 4.552377 4.617140 4.323430 5.521537 5.573072 38 H 3.982393 2.865928 4.858595 5.029570 4.178410 39 H 3.355177 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590971 7.110529 3.981131 5.089866 43 H 7.567555 8.279116 2.219712 8.922193 9.548596 44 H 5.484117 4.605313 7.995024 5.958818 5.139725 45 H 9.245917 9.484271 2.740925 10.618169 10.833800 46 H 7.275060 6.488345 2.666107 8.525871 7.851139 47 H 11.234534 11.094393 4.655269 12.600875 12.476671 48 H 9.697473 8.689220 4.628206 10.915639 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860895 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229773 8.000697 0.000000 26 C 8.956945 3.029838 11.059241 1.403628 9.169870 27 C 7.984203 3.768230 9.670129 1.403630 7.769374 28 C 10.004134 4.411477 12.148410 2.425153 10.005256 29 C 9.140164 4.951302 10.892672 2.426029 8.733984 30 C 10.089564 5.212500 12.076068 2.799649 9.809667 31 C 11.324982 6.617337 13.335413 4.228187 10.895628 32 H 4.797987 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632129 3.889984 34 H 2.645731 4.498238 5.139480 5.982684 4.132621 35 H 6.304940 4.871673 5.719045 4.864293 6.452190 36 H 5.961844 5.803169 4.322755 6.375341 6.415584 37 H 6.876250 4.697685 5.948856 5.370270 7.496910 38 H 3.670968 5.579710 5.075817 5.536903 3.128998 39 H 4.553991 7.206645 3.374994 7.310132 4.102683 40 H 4.638240 8.531008 2.164101 9.965666 5.933370 41 H 5.519555 9.390195 2.146743 9.746188 5.203553 42 H 1.080768 6.923084 4.803488 8.248568 3.149764 43 H 7.584809 1.081203 9.808188 2.945842 8.443526 44 H 3.135220 8.478627 5.778384 8.579161 1.081219 45 H 9.135694 2.738508 11.322699 2.164574 9.573097 46 H 7.326327 4.029116 8.748945 2.148171 7.002308 47 H 10.886883 5.076503 13.148639 3.409850 10.947469 48 H 9.442647 5.892872 11.027643 3.411086 8.807688 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451725 2.451520 1.428539 32 H 6.810290 6.134504 8.076438 7.512866 8.386327 33 H 5.732439 4.912447 6.826542 6.151753 7.009377 34 H 7.025604 6.429300 8.245534 7.742215 8.564272 35 H 6.188034 4.660932 7.125912 5.841583 6.979959 36 H 7.661235 6.340448 8.715637 7.574503 8.680480 37 H 6.510349 5.573586 7.606848 6.817849 7.743624 38 H 6.875136 5.164577 7.722424 6.240678 7.449116 39 H 8.704197 6.881849 9.575605 7.946618 9.241726 40 H 11.150179 10.190964 12.375725 11.515061 12.545949 41 H 11.133136 9.364075 12.047988 10.426532 11.729437 42 H 9.279968 8.532218 10.409069 9.746109 10.623543 43 H 2.927461 4.311192 4.259347 5.312271 5.292577 44 H 9.751011 8.197487 10.478114 9.043624 10.156571 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324296 3.300744 0.000000 34 H 9.927248 2.577938 1.778457 0.000000 35 H 8.219196 3.061658 4.289978 4.727907 0.000000 36 H 9.955385 2.501116 4.743215 4.519875 1.775655 37 H 9.049458 2.483797 4.906069 4.855773 1.774296 38 H 8.614358 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310800 4.507703 4.621127 3.491363 40 H 13.895605 4.521078 6.125969 4.662368 6.452104 41 H 12.859541 5.808989 6.569867 6.159168 5.525981 42 H 11.906771 4.727140 3.640897 2.544184 6.712131 43 H 6.626585 5.172263 4.590866 5.263719 5.934395 44 H 11.148221 6.857775 4.779966 5.184239 7.047468 45 H 4.583062 6.842584 5.943768 7.048316 6.647923 46 H 4.597578 5.563234 4.414516 5.917170 3.817534 47 H 2.673749 8.957179 7.721292 9.091367 8.142052 48 H 2.673390 8.041718 6.638582 8.268452 6.066466 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134724 4.672883 2.394302 0.000000 40 H 4.960398 6.180212 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496619 5.224579 4.234971 43 H 6.849164 5.674816 6.556680 8.261329 9.376359 44 H 7.091788 8.242652 3.647723 4.459283 6.724880 45 H 7.970256 6.712413 7.409661 9.223320 11.207295 46 H 5.513794 4.974167 4.243850 5.854388 9.416666 47 H 9.700541 8.515502 8.757875 10.637968 13.290566 48 H 7.821992 7.237356 6.325770 7.910759 11.840338 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433087 7.587721 0.000000 44 H 5.408660 4.166922 9.274827 0.000000 45 H 11.589754 9.338240 2.281051 10.236603 0.000000 46 H 8.334832 7.936950 4.777704 7.401900 4.298911 47 H 13.105123 11.247232 4.716002 11.429490 2.459395 48 H 10.352028 10.137651 6.332125 8.997030 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357256811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814687663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2725 1977. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001258 -0.000001749 -0.000001409 2 9 0.000000848 -0.000001217 0.000001009 3 9 -0.000000693 0.000000877 0.000002716 4 8 -0.000000546 0.000000789 0.000000584 5 7 0.000000415 -0.000000557 0.000002300 6 7 0.000000148 -0.000000165 -0.000001374 7 7 -0.000000225 0.000000216 0.000002717 8 7 0.000000283 -0.000000428 0.000004062 9 7 -0.000000863 0.000001240 -0.000003418 10 6 -0.000000045 0.000000043 0.000000578 11 6 0.000000206 -0.000000247 -0.000000599 12 6 0.000000503 -0.000000730 0.000001204 13 6 -0.000000204 0.000000257 0.000001173 14 6 -0.000000389 0.000000566 -0.000001255 15 6 0.000000465 -0.000000618 -0.000001155 16 6 0.000000248 -0.000000385 0.000001415 17 6 -0.000000840 0.000001117 0.000001484 18 6 0.000000559 -0.000000709 -0.000001875 19 6 0.000000092 -0.000000185 0.000001873 20 6 -0.000001010 0.000001339 0.000002036 21 6 0.000000588 -0.000000943 0.000003212 22 6 0.000001169 -0.000001546 -0.000001971 23 6 -0.000000498 0.000000688 0.000002203 24 6 0.000000221 -0.000000294 -0.000002216 25 6 -0.000000223 0.000000171 0.000003752 26 6 0.000000573 -0.000000762 -0.000002840 27 6 -0.000000392 0.000000582 -0.000001903 28 6 0.000000310 -0.000000410 -0.000003069 29 6 -0.000000765 0.000000994 -0.000002276 30 6 -0.000000375 0.000000484 -0.000002809 31 6 -0.000000403 0.000000980 -0.000003269 32 1 0.000000538 -0.000000740 -0.000000580 33 1 0.000000564 -0.000000812 0.000000890 34 1 0.000000943 -0.000001372 0.000001135 35 1 -0.000000741 0.000001082 -0.000001329 36 1 -0.000000590 0.000000841 -0.000000898 37 1 -0.000000217 0.000000356 -0.000002099 38 1 -0.000000618 0.000000809 0.000001305 39 1 -0.000001182 0.000001620 0.000001354 40 1 0.000000460 -0.000000697 0.000002026 41 1 -0.000001476 0.000002009 0.000002312 42 1 0.000001024 -0.000001547 0.000003152 43 1 0.000001558 -0.000002117 -0.000002234 44 1 -0.000000598 0.000000715 0.000004282 45 1 0.000001092 -0.000001443 -0.000003084 46 1 -0.000000640 0.000000959 -0.000001455 47 1 0.000000611 -0.000000739 -0.000003625 48 1 -0.000001143 0.000001680 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004282 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000019 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= 5.18D-11 DEPred=-1.63D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00218 0.00287 0.00337 0.00613 Eigenvalues --- 0.00670 0.01018 0.01263 0.01494 0.01537 Eigenvalues --- 0.01817 0.01903 0.01932 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02173 0.02178 Eigenvalues --- 0.02188 0.02197 0.02204 0.02218 0.02223 Eigenvalues --- 0.02244 0.02257 0.02264 0.02294 0.02452 Eigenvalues --- 0.02471 0.02510 0.02753 0.03546 0.04063 Eigenvalues --- 0.04949 0.05104 0.05413 0.05616 0.05659 Eigenvalues --- 0.05682 0.05928 0.06594 0.06705 0.06954 Eigenvalues --- 0.07850 0.08532 0.08721 0.09190 0.12810 Eigenvalues --- 0.14110 0.15081 0.15571 0.15959 0.15990 Eigenvalues --- 0.16001 0.16003 0.16009 0.16011 0.16028 Eigenvalues --- 0.16067 0.16124 0.16178 0.16358 0.17254 Eigenvalues --- 0.17823 0.19629 0.20882 0.21887 0.22125 Eigenvalues --- 0.22541 0.22764 0.22989 0.23852 0.24173 Eigenvalues --- 0.24488 0.24744 0.24946 0.25021 0.25110 Eigenvalues --- 0.25309 0.25661 0.25867 0.26444 0.27909 Eigenvalues --- 0.28074 0.28894 0.30554 0.32194 0.32252 Eigenvalues --- 0.33015 0.33732 0.34219 0.34453 0.34465 Eigenvalues --- 0.34554 0.34649 0.34929 0.35145 0.35343 Eigenvalues --- 0.35363 0.35422 0.35482 0.35557 0.35579 Eigenvalues --- 0.35661 0.35919 0.36019 0.36141 0.36243 Eigenvalues --- 0.37203 0.41024 0.41802 0.42319 0.42711 Eigenvalues --- 0.43255 0.44917 0.45306 0.45578 0.46235 Eigenvalues --- 0.46555 0.46772 0.47298 0.47468 0.47702 Eigenvalues --- 0.49235 0.49322 0.49792 0.50257 0.52321 Eigenvalues --- 0.52935 0.53849 0.55211 0.56450 0.61493 Eigenvalues --- 0.63507 0.67023 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.45259256D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48574509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 -0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.566290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632380 2.627218 2 9 0 -3.562714 -1.019383 1.751031 3 9 0 -6.953509 -0.906460 -1.481380 4 8 0 -0.769919 0.276122 -1.203125 5 7 0 -2.139448 1.986226 0.764310 6 7 0 1.556495 -1.068166 0.257567 7 7 0 -1.855716 2.696812 -0.348949 8 7 0 -3.727013 3.486211 0.631601 9 7 0 8.614123 0.926867 -1.746297 10 6 0 -1.497959 -0.215962 -0.101467 11 6 0 -0.872972 -1.582251 0.305329 12 6 0 -1.382468 0.793795 1.068541 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802245 -2.536023 -0.888548 15 6 0 0.489480 -1.405534 0.914393 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417755 -0.207625 -1.772131 18 6 0 2.656132 -0.963920 1.077845 19 6 0 -5.274464 -0.974711 0.158359 20 6 0 -4.752262 -0.367609 -2.134341 21 6 0 -3.261635 2.458899 1.325450 22 6 0 2.412124 -1.233192 2.402277 23 6 0 -5.660251 -0.748764 -1.156400 24 6 0 3.943309 -0.572076 0.491432 25 6 0 -2.836579 3.584767 -0.383145 26 6 0 5.139769 -0.644771 1.221752 27 6 0 3.983323 -0.109695 -0.833249 28 6 0 6.342745 -0.258794 0.652449 29 6 0 5.180902 0.277441 -1.414427 30 6 0 6.368260 0.205836 -0.671538 31 6 0 7.606034 0.603050 -1.263872 32 1 0 -1.530803 -2.008694 1.069483 33 1 0 -0.332054 1.063930 1.199484 34 1 0 -1.766357 0.383446 2.001122 35 1 0 -0.133949 -2.135066 -1.652020 36 1 0 -1.794046 -2.674801 -1.326886 37 1 0 -0.424294 -3.510979 -0.570036 38 1 0 -0.985778 1.225707 -1.277570 39 1 0 -2.686398 0.084258 -2.517598 40 1 0 -5.988678 -1.270774 0.917961 41 1 0 -5.088642 -0.201831 -3.152054 42 1 0 -3.687833 2.036043 2.224120 43 1 0 3.095440 -1.208814 3.239824 44 1 0 -2.900920 4.328216 -1.165563 45 1 0 5.137319 -1.016772 2.241279 46 1 0 3.057949 -0.056505 -1.396679 47 1 0 7.264299 -0.319370 1.222349 48 1 0 5.204633 0.636885 -2.438241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545424 4.266741 6.301802 0.000000 5 N 4.998349 3.468861 6.048632 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058257 4.821420 7 N 5.869602 4.597158 6.344562 2.787169 1.350844 8 N 7.094663 4.645481 5.845556 4.734479 2.188133 9 N 9.345172 12.817744 15.677450 9.422248 11.093452 10 C 3.815712 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593718 2.916656 6.358417 2.409080 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109472 6.391007 2.829870 4.997078 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233382 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255421 9.944754 4.298646 5.639083 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557358 21 C 5.884157 3.517132 5.730085 4.167356 1.340747 22 C 1.712500 6.014028 10.144193 5.040075 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079009 5.079910 6.604491 25 C 7.016489 5.126420 6.190828 3.986299 2.087577 26 C 4.702662 8.726608 12.394467 6.453875 7.753606 27 C 4.966883 8.027995 10.984954 4.783197 6.665838 28 C 6.077045 9.995174 13.481954 7.370162 8.774977 29 C 6.285575 9.388967 12.192212 5.954572 7.826516 30 C 6.759459 10.295350 13.392631 7.158291 8.809798 31 C 8.183989 11.681732 14.639202 8.382551 10.049931 32 H 2.797387 2.360488 6.093240 3.311205 4.052526 33 H 3.241235 3.883499 7.410340 2.566106 2.075254 34 H 3.293699 2.292896 6.379516 3.357321 2.058593 35 H 4.400841 4.958017 6.931450 2.533732 5.181286 36 H 4.822372 3.916908 5.456277 3.126036 5.120311 37 H 3.893457 4.630883 7.088351 3.855178 5.911134 38 H 5.144995 4.566559 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331853 3.832434 40 H 6.973149 2.577306 2.611602 5.841861 5.044624 41 H 8.347286 5.199720 2.601035 4.762156 5.368728 42 H 5.781122 3.094365 5.749235 4.832965 2.128620 43 H 2.449357 6.825203 11.106871 6.073372 6.613661 44 H 7.958098 6.127097 6.627598 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959236 8.009418 46 H 4.893488 7.393808 10.047830 3.847165 5.987951 47 H 6.780615 10.862492 14.484505 8.413453 9.693091 48 H 7.109492 9.856957 12.293003 6.111541 8.124812 6 7 8 9 10 6 N 0.000000 7 N 5.117236 0.000000 8 N 6.985535 2.255300 0.000000 9 N 7.603009 10.709940 12.826078 0.000000 10 C 3.191371 2.945079 4.383167 10.308527 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572405 2.419651 3.596792 10.386186 1.549796 13 C 4.631536 3.311428 4.126005 11.733786 1.531782 14 C 3.005302 5.365028 6.865305 10.069525 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529223 16 C 5.501209 4.152559 4.298462 12.859297 2.570149 17 C 5.440898 3.591819 4.417917 12.085273 2.544956 18 C 1.375836 5.982764 7.794058 6.859192 4.382544 19 C 6.832319 5.042349 4.745354 14.146964 3.860726 20 C 6.783245 4.579113 4.853194 13.434526 3.840059 21 C 6.065883 2.199277 1.324150 12.361892 3.507354 22 C 2.314976 6.420952 7.943366 7.767967 4.753130 23 C 7.360892 5.196004 4.986919 14.384487 4.326827 24 C 2.449016 6.709736 8.678892 5.391731 5.485047 25 C 6.431127 1.323528 1.353623 11.833900 4.039404 26 C 3.734805 7.910126 9.799649 4.832235 6.781904 27 C 2.828081 6.496568 8.632821 4.832435 5.530936 28 C 4.870236 8.772295 10.743627 3.509834 7.876983 29 C 4.212190 7.516820 9.686763 3.509829 6.824551 30 C 5.063536 8.599000 10.694557 2.592083 7.898119 31 C 6.457914 9.733737 11.846661 1.163544 9.214372 32 H 3.327944 4.925373 5.933722 10.930035 2.141516 33 H 2.999943 2.717626 4.209000 9.419687 2.165626 34 H 4.023494 3.298860 3.917513 11.049562 2.202773 35 H 2.764489 5.292402 7.051510 9.268931 2.819166 36 H 4.039542 5.460256 6.747600 11.021702 2.763188 37 H 3.252044 6.374521 7.830233 10.137606 3.497063 38 H 3.752553 1.945065 4.033507 9.615981 1.929756 39 H 5.199208 3.495498 4.751169 11.358110 2.709281 40 H 7.576728 5.867553 5.275039 15.005656 4.724238 41 H 7.518903 5.168301 5.456347 13.820849 4.711611 42 H 6.403625 3.227065 2.154215 12.974305 3.908379 43 H 3.358867 7.255836 8.682854 7.738114 5.766221 44 H 7.142463 2.102567 2.149697 12.020925 4.873413 45 H 4.093905 8.330818 10.071956 5.636192 7.082138 46 H 2.452418 5.729101 7.918362 5.653346 4.739124 47 H 5.836996 9.733499 11.646474 3.491131 8.862299 48 H 4.845977 7.645715 9.864932 3.491060 7.149307 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827330 4.486852 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665199 4.404536 5.861328 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851232 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152066 21 C 4.803879 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528341 6.982782 5.318056 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154004 6.680758 8.288422 6.583141 4.722121 27 C 5.200806 5.764097 6.971617 5.365798 4.115871 28 C 7.344290 7.807688 9.382831 7.655803 5.970288 29 C 6.562424 7.036304 8.237083 6.632509 5.501386 30 C 7.522430 7.965385 9.363137 7.679910 6.298551 31 C 8.895587 9.288148 10.656921 8.982973 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745508 1.088790 2.860912 4.219360 3.077373 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235402 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615205 4.907570 40 H 5.161665 5.049979 3.426969 5.635904 6.479560 41 H 5.624138 5.704420 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568642 43 H 4.949647 5.364380 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339659 6.867394 8.570086 6.883485 4.849142 46 H 4.547183 5.149527 6.111810 4.615983 3.709173 47 H 8.285588 8.719482 10.374909 8.627779 6.868243 48 H 7.027732 7.464050 8.476802 6.967889 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440337 4.090199 6.840831 4.147681 4.709699 22 C 6.648722 7.243270 1.373378 8.011593 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709851 1.467735 9.232572 9.085672 25 C 4.603357 4.080353 7.279761 5.198591 4.728403 26 C 9.106822 9.076654 2.508191 10.473583 10.449520 27 C 8.053808 7.461035 2.478592 9.350838 8.835712 28 C 10.293227 10.057264 3.777470 11.649730 11.440158 29 C 9.370129 8.619753 3.758572 10.646888 9.980086 30 C 10.414478 9.856386 4.267149 11.731813 11.230967 31 C 11.754079 11.065236 5.695662 13.054475 12.426881 32 H 2.755095 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468657 3.613340 5.446781 5.718560 34 H 2.909061 4.160999 4.714472 4.188935 5.155750 35 H 4.550474 3.809572 4.075327 5.572145 4.968436 36 H 3.361569 2.986910 5.339844 4.148442 3.837468 37 H 4.552377 4.617141 4.323430 5.521537 5.573072 38 H 3.982394 2.865929 4.858596 5.029570 4.178411 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348592 4.590970 7.110528 3.981131 5.089865 43 H 7.567555 8.279117 2.219712 8.922193 9.548597 44 H 5.484118 4.605312 7.995024 5.958819 5.139725 45 H 9.245921 9.484275 2.740924 10.618172 10.833803 46 H 7.275051 6.488339 2.666108 8.525864 7.851135 47 H 11.234538 11.094398 4.655269 12.600878 12.476675 48 H 9.697465 8.689216 4.628206 10.915633 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860891 2.536322 9.745508 0.000000 25 C 2.089868 7.649849 5.229774 8.000694 0.000000 26 C 8.956959 3.029839 11.059243 1.403627 9.169887 27 C 7.984176 3.768228 9.670126 1.403630 7.769344 28 C 10.004144 4.411477 12.148411 2.425153 10.005269 29 C 9.140137 4.951299 10.892670 2.426028 8.733954 30 C 10.089555 5.212499 12.076068 2.799649 9.809659 31 C 11.324972 6.617335 13.335413 4.228187 10.895617 32 H 4.797987 4.233724 4.857398 5.688929 5.924692 33 H 3.247191 3.775446 6.101289 4.632125 3.889984 34 H 2.645731 4.498239 5.139479 5.982681 4.132621 35 H 6.304940 4.871672 5.719046 4.864294 6.452189 36 H 5.961844 5.803169 4.322756 6.375342 6.415584 37 H 6.876250 4.697683 5.948857 5.370272 7.496910 38 H 3.670968 5.579713 5.075817 5.536902 3.128997 39 H 4.553991 7.206647 3.374994 7.310133 4.102682 40 H 4.638241 8.531007 2.164101 9.965665 5.933371 41 H 5.519554 9.390196 2.146743 9.746189 5.203553 42 H 1.080768 6.923085 4.803488 8.248564 3.149764 43 H 7.584811 1.081203 9.808188 2.945841 8.443529 44 H 3.135220 8.478630 5.778384 8.579158 1.081219 45 H 9.135725 2.738512 11.322701 2.164574 9.573130 46 H 7.326281 4.029113 8.748940 2.148172 7.002255 47 H 10.886904 5.076504 13.148642 3.409850 10.947494 48 H 9.442605 5.892869 11.027639 3.411086 8.807639 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732452 4.912421 6.826550 6.151730 7.009369 34 H 7.025613 6.429282 8.245540 7.742197 8.564266 35 H 6.188025 4.660948 7.125906 5.841599 6.979963 36 H 7.661226 6.340461 8.715631 7.574517 8.680483 37 H 6.510335 5.573608 7.606838 6.817869 7.743630 38 H 6.875146 5.164560 7.722432 6.240663 7.449112 39 H 8.704201 6.881847 9.575609 7.946616 9.241728 40 H 11.150180 10.190959 12.375726 11.515056 12.545947 41 H 11.133139 9.364075 12.047991 10.426533 11.729439 42 H 9.279982 8.532193 10.409078 9.746084 10.623534 43 H 2.927464 4.311186 4.259348 5.312265 5.292574 44 H 9.751028 8.197456 10.478128 9.043592 10.156563 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324288 3.300745 0.000000 34 H 9.927241 2.577939 1.778457 0.000000 35 H 8.219201 3.061658 4.289977 4.727907 0.000000 36 H 9.955390 2.501116 4.743214 4.519876 1.775655 37 H 9.049465 2.483797 4.906068 4.855773 1.774296 38 H 8.614355 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310800 4.507703 4.621127 3.491364 40 H 13.895604 4.521077 6.125969 4.662368 6.452105 41 H 12.859543 5.808988 6.569868 6.159167 5.525983 42 H 11.906762 4.727140 3.640897 2.544184 6.712131 43 H 6.626582 5.172264 4.590868 5.263720 5.934394 44 H 11.148210 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842578 5.943796 7.048336 6.647904 46 H 4.597579 5.563240 4.414472 5.917139 3.817567 47 H 2.673750 8.957176 7.721309 9.091380 8.142040 48 H 2.673390 8.041723 6.638547 8.268426 6.066491 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134724 4.672884 2.394302 0.000000 40 H 4.960400 6.180212 6.006812 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195815 7.016227 4.496619 5.224578 4.234971 43 H 6.849164 5.674815 6.556682 8.261331 9.376358 44 H 7.091787 8.242652 3.647722 4.459282 6.724881 45 H 7.970238 6.712385 7.409678 9.223325 11.207297 46 H 5.513819 4.974208 4.243817 5.854382 9.416659 47 H 9.700530 8.515484 8.757889 10.637973 13.290569 48 H 7.822013 7.237388 6.325745 7.910756 11.840332 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433088 7.587723 0.000000 44 H 5.408660 4.166922 9.274830 0.000000 45 H 11.589757 9.338270 2.281062 10.236638 0.000000 46 H 8.334830 7.936908 4.777697 7.401845 4.298911 47 H 13.105127 11.247253 4.716005 11.429516 2.459396 48 H 10.352028 10.137613 6.332118 8.996978 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358381620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815812362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2454 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2810 2471. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001279 -0.000001749 -0.000001357 2 9 0.000000881 -0.000001233 0.000001118 3 9 -0.000000574 0.000000892 0.000002747 4 8 -0.000000601 0.000000756 0.000000636 5 7 0.000000421 -0.000000545 0.000002213 6 7 0.000000038 -0.000000203 -0.000001396 7 7 -0.000000239 0.000000213 0.000002707 8 7 0.000000195 -0.000000476 0.000004120 9 7 -0.000000841 0.000001240 -0.000003433 10 6 0.000000065 0.000000101 0.000000532 11 6 0.000000195 -0.000000261 -0.000000567 12 6 0.000000503 -0.000000761 0.000001234 13 6 -0.000000125 0.000000263 0.000001212 14 6 -0.000000366 0.000000587 -0.000001275 15 6 0.000000495 -0.000000586 -0.000001267 16 6 0.000000167 -0.000000376 0.000001331 17 6 -0.000000914 0.000001126 0.000001388 18 6 0.000000597 -0.000000673 -0.000001875 19 6 0.000000065 -0.000000188 0.000001845 20 6 -0.000000962 0.000001341 0.000002074 21 6 0.000000523 -0.000000874 0.000003268 22 6 0.000001152 -0.000001585 -0.000001928 23 6 -0.000000627 0.000000668 0.000002182 24 6 0.000000270 -0.000000280 -0.000002210 25 6 -0.000000082 0.000000132 0.000003747 26 6 0.000000532 -0.000000765 -0.000002836 27 6 -0.000000381 0.000000568 -0.000001903 28 6 0.000000328 -0.000000371 -0.000003078 29 6 -0.000000728 0.000000976 -0.000002292 30 6 -0.000000336 0.000000504 -0.000002845 31 6 -0.000000513 0.000000943 -0.000003206 32 1 0.000000534 -0.000000739 -0.000000581 33 1 0.000000558 -0.000000821 0.000000892 34 1 0.000000952 -0.000001358 0.000001128 35 1 -0.000000753 0.000001069 -0.000001320 36 1 -0.000000591 0.000000841 -0.000000896 37 1 -0.000000220 0.000000360 -0.000002096 38 1 -0.000000617 0.000000818 0.000001302 39 1 -0.000001178 0.000001624 0.000001363 40 1 0.000000467 -0.000000698 0.000002020 41 1 -0.000001473 0.000002010 0.000002315 42 1 0.000001036 -0.000001561 0.000003135 43 1 0.000001553 -0.000002124 -0.000002223 44 1 -0.000000606 0.000000727 0.000004269 45 1 0.000001096 -0.000001413 -0.000003088 46 1 -0.000000643 0.000000941 -0.000001459 47 1 0.000000607 -0.000000724 -0.000003623 48 1 -0.000001138 0.000001662 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004269 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= -3.37D-11 DEPred=-3.57D-12 R= 9.44D+00 Trust test= 9.44D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00197 0.00314 0.00367 0.00613 Eigenvalues --- 0.00673 0.01022 0.01251 0.01491 0.01538 Eigenvalues --- 0.01819 0.01901 0.01929 0.02046 0.02063 Eigenvalues --- 0.02123 0.02130 0.02167 0.02174 0.02175 Eigenvalues --- 0.02189 0.02197 0.02203 0.02219 0.02223 Eigenvalues --- 0.02244 0.02257 0.02264 0.02291 0.02446 Eigenvalues --- 0.02478 0.02510 0.02748 0.03522 0.04067 Eigenvalues --- 0.04950 0.05151 0.05392 0.05619 0.05661 Eigenvalues --- 0.05683 0.05928 0.06606 0.06709 0.06979 Eigenvalues --- 0.07876 0.08506 0.08710 0.09196 0.12827 Eigenvalues --- 0.14360 0.15106 0.15590 0.15959 0.15990 Eigenvalues --- 0.16001 0.16004 0.16009 0.16011 0.16023 Eigenvalues --- 0.16058 0.16119 0.16176 0.16363 0.17250 Eigenvalues --- 0.17837 0.19741 0.20809 0.21942 0.22150 Eigenvalues --- 0.22544 0.22772 0.23154 0.23908 0.24186 Eigenvalues --- 0.24514 0.24724 0.24939 0.25020 0.25111 Eigenvalues --- 0.25290 0.25673 0.25872 0.26473 0.27865 Eigenvalues --- 0.28162 0.28891 0.30554 0.32171 0.32297 Eigenvalues --- 0.33043 0.33720 0.34238 0.34455 0.34467 Eigenvalues --- 0.34579 0.34647 0.34910 0.35184 0.35343 Eigenvalues --- 0.35362 0.35428 0.35482 0.35557 0.35575 Eigenvalues --- 0.35664 0.35920 0.36019 0.36137 0.36249 Eigenvalues --- 0.37295 0.41106 0.41840 0.42338 0.42752 Eigenvalues --- 0.43240 0.44801 0.45334 0.45618 0.46239 Eigenvalues --- 0.46556 0.46766 0.47282 0.47464 0.47716 Eigenvalues --- 0.49207 0.49314 0.49781 0.50294 0.52292 Eigenvalues --- 0.52951 0.53914 0.55326 0.56469 0.61470 Eigenvalues --- 0.63509 0.67168 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.07164743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40900078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.535536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632351 2.627221 2 9 0 -3.562722 -1.019413 1.751017 3 9 0 -6.953498 -0.906468 -1.481415 4 8 0 -0.769917 0.276149 -1.203104 5 7 0 -2.139471 1.986224 0.764337 6 7 0 1.556501 -1.068162 0.257566 7 7 0 -1.855732 2.696823 -0.348910 8 7 0 -3.727043 3.486201 0.631631 9 7 0 8.614139 0.926807 -1.746325 10 6 0 -1.497962 -0.215952 -0.101457 11 6 0 -0.872968 -1.582242 0.305329 12 6 0 -1.382486 0.793794 1.068563 13 6 0 -2.971772 -0.418658 -0.466350 14 6 0 -0.802238 -2.536003 -0.888556 15 6 0 0.489484 -1.405522 0.914393 16 6 0 -3.934364 -0.804124 0.467452 17 6 0 -3.417746 -0.207604 -1.772132 18 6 0 2.656136 -0.963908 1.077844 19 6 0 -5.274463 -0.974731 0.158335 20 6 0 -4.752250 -0.367591 -2.134352 21 6 0 -3.261666 2.458884 1.325473 22 6 0 2.412126 -1.233166 2.402278 23 6 0 -5.660242 -0.748768 -1.156423 24 6 0 3.943315 -0.572075 0.491428 25 6 0 -2.836600 3.584773 -0.383106 26 6 0 5.139768 -0.644714 1.221766 27 6 0 3.983340 -0.109763 -0.833277 28 6 0 6.342745 -0.258752 0.652456 29 6 0 5.180921 0.277357 -1.414461 30 6 0 6.368271 0.205807 -0.671555 31 6 0 7.606047 0.603005 -1.263895 32 1 0 -1.530796 -2.008694 1.069480 33 1 0 -0.332075 1.063934 1.199518 34 1 0 -1.766381 0.383434 2.001137 35 1 0 -0.133949 -2.135033 -1.652029 36 1 0 -1.794040 -2.674788 -1.326890 37 1 0 -0.424274 -3.510958 -0.570055 38 1 0 -0.985780 1.225733 -1.277541 39 1 0 -2.686387 0.084296 -2.517590 40 1 0 -5.988679 -1.270811 0.917928 41 1 0 -5.088625 -0.201801 -3.152065 42 1 0 -3.687869 2.036014 2.224134 43 1 0 3.095439 -1.208784 3.239827 44 1 0 -2.900938 4.328231 -1.165515 45 1 0 5.137311 -1.016657 2.241314 46 1 0 3.057972 -0.056615 -1.396722 47 1 0 7.264293 -0.319284 1.222372 48 1 0 5.204659 0.636747 -2.438294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771412 4.686015 0.000000 4 O 4.545406 4.266740 6.301802 0.000000 5 N 4.998331 3.468867 6.048630 2.944632 0.000000 6 N 2.562168 5.332843 8.687363 3.058259 4.821441 7 N 5.869579 4.597165 6.344564 2.787168 1.350844 8 N 7.094647 4.645491 5.845555 4.734477 2.188133 9 N 9.345175 12.817766 15.677448 9.422258 11.093507 10 C 3.815701 2.887983 5.669565 1.409198 2.451675 11 C 2.840249 3.105088 6.373537 2.395747 3.814272 12 C 3.593700 2.916657 6.358415 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826796 14 C 3.952759 4.109460 6.390999 2.829873 4.997077 15 C 1.749151 4.155646 7.834981 2.982934 4.293932 16 C 5.235168 1.353516 3.594958 3.737843 3.331039 17 C 6.233379 3.618374 3.615863 2.751147 3.588948 18 C 2.536710 6.255433 9.944756 4.298640 5.639097 19 C 6.554960 2.338523 2.347892 4.869204 4.354615 20 C 7.394582 4.115331 2.358433 4.140121 4.557353 21 C 5.884143 3.517140 5.730081 4.167354 1.340747 22 C 1.712500 6.014036 10.144195 5.040060 5.810710 23 C 7.506176 3.595281 1.342758 4.996790 4.854414 24 C 3.975697 7.624124 11.079010 5.079909 6.604518 25 C 7.016468 5.126428 6.190830 3.986298 2.087577 26 C 4.702662 8.726617 12.394466 6.453864 7.753605 27 C 4.966885 8.028019 10.984955 4.783216 6.665909 28 C 6.077046 9.995185 13.481952 7.370155 8.774988 29 C 6.285577 9.388991 12.192212 5.954590 7.826590 30 C 6.759461 10.295369 13.392630 7.158297 8.809843 31 C 8.183992 11.681752 14.639200 8.382560 10.049982 32 H 2.797390 2.360486 6.093247 3.311205 4.052525 33 H 3.241208 3.883500 7.410339 2.566106 2.075254 34 H 3.293691 2.292898 6.379513 3.357321 2.058593 35 H 4.400853 4.958005 6.931430 2.533730 5.181284 36 H 4.822378 3.916889 5.456266 3.126049 5.120311 37 H 3.893472 4.630877 7.088350 3.855178 5.911134 38 H 5.144974 4.566561 6.340466 0.976652 2.465484 39 H 6.427112 4.495236 4.501501 2.331853 3.832427 40 H 6.973156 2.577306 2.611602 5.841861 5.044628 41 H 8.347285 5.199720 2.601035 4.762155 5.368721 42 H 5.781113 3.094372 5.749228 4.832962 2.128620 43 H 2.449356 6.825213 11.106874 6.073355 6.613653 44 H 7.958075 6.127106 6.627602 4.578432 3.128764 45 H 4.435178 8.713838 12.651423 6.959218 8.009389 46 H 4.893491 7.393837 10.047833 3.847201 5.988053 47 H 6.780615 10.862499 14.484502 8.413441 9.693086 48 H 7.109494 9.856986 12.293003 6.111570 8.124911 6 7 8 9 10 6 N 0.000000 7 N 5.117251 0.000000 8 N 6.985555 2.255300 0.000000 9 N 7.603008 10.709992 12.826143 0.000000 10 C 3.191379 2.945080 4.383167 10.308543 0.000000 11 C 2.483722 4.438948 5.825919 10.025457 1.556548 12 C 3.572428 2.419652 3.596792 10.386231 1.549796 13 C 4.631540 3.311429 4.126005 11.733795 1.531782 14 C 3.005295 5.365029 6.865303 10.069506 2.546800 15 C 1.297597 4.891340 6.464364 8.861670 2.529222 16 C 5.501215 4.152564 4.298467 12.859310 2.570148 17 C 5.440897 3.591817 4.417910 12.085273 2.544956 18 C 1.375836 5.982770 7.794072 6.859193 4.382547 19 C 6.832323 5.042354 4.745359 14.146973 3.860725 20 C 6.783244 4.579111 4.853187 13.434522 3.840059 21 C 6.065905 2.199277 1.324150 12.361955 3.507353 22 C 2.314976 6.420939 7.943362 7.767970 4.753125 23 C 7.360893 5.196005 4.986918 14.384488 4.326826 24 C 2.449015 6.709755 8.678920 5.391732 5.485055 25 C 6.431143 1.323528 1.353623 11.833959 4.039405 26 C 3.734809 7.910115 9.799646 4.832235 6.781903 27 C 2.828076 6.496638 8.632897 4.832435 5.530959 28 C 4.870238 8.772297 10.743637 3.509834 7.876986 29 C 4.212187 7.516895 9.686846 3.509830 6.824574 30 C 5.063535 8.599040 10.694608 2.592084 7.898133 31 C 6.457914 9.733784 11.846720 1.163544 9.214387 32 H 3.327943 4.925374 5.933724 10.930033 2.141516 33 H 2.999971 2.717626 4.209000 9.419742 2.165626 34 H 4.023520 3.298860 3.917513 11.049612 2.202773 35 H 2.764487 5.292400 7.051503 9.268916 2.819163 36 H 4.039538 5.460262 6.747599 11.021687 2.763191 37 H 3.252026 6.374522 7.830234 10.137567 3.497063 38 H 3.752559 1.945065 4.033506 9.616005 1.929757 39 H 5.199206 3.495491 4.751159 11.358105 2.709281 40 H 7.576733 5.867559 5.275047 15.005667 4.724237 41 H 7.518900 5.168297 5.456337 13.820839 4.711611 42 H 6.403648 3.227065 2.154215 12.974370 3.908377 43 H 3.358867 7.255819 8.682847 7.738120 5.766214 44 H 7.142477 2.102568 2.149697 12.020983 4.873414 45 H 4.093912 8.330778 10.071921 5.636191 7.082129 46 H 2.452409 5.729208 7.918471 5.653347 4.739159 47 H 5.836999 9.733483 11.646465 3.491130 8.862297 48 H 4.845971 7.645821 9.865046 3.491061 7.149338 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892236 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395405 3.827320 4.486855 17 C 3.561091 3.635193 1.395888 3.611514 4.890692 18 C 3.665200 4.404552 5.861330 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851221 5.829261 20 C 4.740913 4.791950 2.440275 4.675106 6.152066 21 C 4.803881 2.523855 3.402193 5.991628 5.401272 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074386 5.062534 2.795182 5.183259 6.522172 24 C 4.924596 5.528367 6.982786 5.318048 3.578056 25 C 5.570264 3.465740 4.006578 6.469776 6.135909 26 C 6.154007 6.680762 8.288421 6.583150 4.722124 27 C 5.200802 5.764157 6.971631 5.365766 4.115868 28 C 7.344293 7.807701 9.382832 7.655806 5.970290 29 C 6.562419 7.036365 8.237096 6.632477 5.501384 30 C 7.522430 7.965424 9.363144 7.679895 6.298551 31 C 8.895586 9.288191 10.656929 8.982956 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745511 1.088790 2.860911 4.219361 3.077385 35 H 2.164019 4.187899 3.522076 1.090998 2.739959 36 H 2.169371 4.235402 2.686579 1.093192 3.442218 37 H 2.165079 4.704692 4.007845 1.093086 2.733386 38 H 3.225357 2.418295 2.703002 3.786245 3.728871 39 H 3.746293 3.881242 2.131195 3.615209 4.907568 40 H 5.161664 5.049979 3.426969 5.635891 6.479564 41 H 5.624141 5.704417 3.426537 5.380064 7.007162 42 H 4.969634 2.862384 3.711727 6.238513 5.568650 43 H 4.949647 5.364375 7.153398 5.830690 3.498193 44 H 6.419481 4.448489 4.798626 7.183242 6.978316 45 H 6.339667 6.867375 8.570081 6.883512 4.849148 46 H 4.547174 5.149611 6.111831 4.615930 3.709168 47 H 8.285592 8.719483 10.374906 8.627790 6.868246 48 H 7.027726 7.464128 8.476820 6.967843 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440340 4.090192 6.840848 4.147683 4.709691 22 C 6.648726 7.243265 1.373378 8.011599 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709849 1.467735 9.232579 9.085669 25 C 4.603363 4.080349 7.279769 5.198597 4.728400 26 C 9.106826 9.076648 2.508191 10.473586 10.449514 27 C 8.053823 7.461039 2.478592 9.350849 8.835712 28 C 10.293232 10.057258 3.777471 11.649734 11.440152 29 C 9.370145 8.619756 3.758572 10.646899 9.980084 30 C 10.414489 9.856384 4.267150 11.731821 11.230963 31 C 11.754092 11.065235 5.695663 13.054483 12.426877 32 H 2.755098 3.857365 4.315327 3.989274 4.830686 33 H 4.123354 4.468655 3.613358 5.446780 5.718558 34 H 2.909060 4.160996 4.714495 4.188934 5.155746 35 H 4.550459 3.809558 4.075331 5.572127 4.968419 36 H 3.361553 2.986915 5.339843 4.148426 3.837468 37 H 4.552374 4.617143 4.323420 5.521533 5.573074 38 H 3.982395 2.865927 4.858592 5.029571 4.178410 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869952 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348592 4.590961 7.110549 3.981130 5.089855 43 H 7.567559 8.279111 2.219712 8.922199 9.548593 44 H 5.484124 4.605310 7.995028 5.958826 5.139723 45 H 9.245921 9.484267 2.740926 10.618173 10.833797 46 H 7.275072 6.488348 2.666107 8.525879 7.851138 47 H 11.234540 11.094390 4.655269 12.600880 12.476667 48 H 9.697485 8.689222 4.628206 10.915647 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711900 8.835277 0.000000 24 C 7.860922 2.536322 9.745509 0.000000 25 C 2.089868 7.649838 5.229775 8.000715 0.000000 26 C 8.956962 3.029838 11.059242 1.403628 9.169876 27 C 7.984250 3.768231 9.670131 1.403630 7.769416 28 C 10.004159 4.411477 12.148410 2.425153 10.005272 29 C 9.140217 4.951303 10.892673 2.426029 8.734033 30 C 10.089606 5.212502 12.076068 2.799649 9.809703 31 C 11.325030 6.617339 13.335414 4.228188 10.895670 32 H 4.797988 4.233725 4.857405 5.688928 5.924694 33 H 3.247191 3.775438 6.101288 4.632157 3.889984 34 H 2.645731 4.498247 5.139476 5.982712 4.132621 35 H 6.304935 4.871681 5.719027 4.864291 6.452184 36 H 5.961841 5.803171 4.322746 6.375337 6.415588 37 H 6.876251 4.697687 5.948856 5.370252 7.496910 38 H 3.670966 5.579696 5.075817 5.536907 3.128996 39 H 4.553981 7.206639 3.374994 7.310127 4.102673 40 H 4.638245 8.531016 2.164101 9.965673 5.933379 41 H 5.519544 9.390192 2.146743 9.746183 5.203546 42 H 1.080768 6.923092 4.803481 8.248598 3.149764 43 H 7.584808 1.081203 9.808190 2.945843 8.443514 44 H 3.135220 8.478616 5.778388 8.579176 1.081219 45 H 9.135697 2.738507 11.322700 2.164575 9.573088 46 H 7.326383 4.029117 8.748947 2.148171 7.002364 47 H 10.886902 5.076503 13.148640 3.409850 10.947477 48 H 9.442711 5.892874 11.027644 3.411086 8.807753 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732455 4.912497 6.826566 6.151806 7.009417 34 H 7.025625 6.429342 8.245561 7.742258 8.564309 35 H 6.188040 4.660917 7.125914 5.841567 6.979952 36 H 7.661236 6.340435 8.715636 7.574490 8.680472 37 H 6.510341 5.573551 7.606834 6.817812 7.743598 38 H 6.875132 5.164598 7.722426 6.240702 7.449129 39 H 8.704191 6.881848 9.575600 7.946615 9.241723 40 H 11.150186 10.190972 12.375733 11.515069 12.545958 41 H 11.133130 9.364069 12.047981 10.426525 11.729430 42 H 9.279990 8.532266 10.409099 9.746162 10.623587 43 H 2.927461 4.311194 4.259348 5.312274 5.292580 44 H 9.751013 8.197527 10.478126 9.043672 10.156604 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878452 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324340 3.300740 0.000000 34 H 9.927288 2.577937 1.778456 0.000000 35 H 8.219188 3.061659 4.289985 4.727910 0.000000 36 H 9.955377 2.501114 4.743219 4.519873 1.775655 37 H 9.049429 2.483800 4.906070 4.855776 1.774296 38 H 8.614376 4.033245 2.566968 3.473979 3.487207 39 H 10.381474 4.310808 4.507701 4.621124 3.491355 40 H 13.895615 4.521080 6.125969 4.662367 6.452087 41 H 12.859533 5.808997 6.569865 6.159163 5.525967 42 H 11.906821 4.727140 3.640897 2.544182 6.712125 43 H 6.626589 5.172264 4.590856 5.263725 5.934404 44 H 11.148261 6.857777 4.779966 5.184239 7.047462 45 H 4.583062 6.842586 5.943768 7.048326 6.647938 46 H 4.597579 5.563232 4.414579 5.917218 3.817507 47 H 2.673750 8.957179 7.721309 9.091389 8.142058 48 H 2.673390 8.041716 6.638644 8.268502 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983690 4.822040 0.000000 39 H 3.134740 4.672890 2.394299 0.000000 40 H 4.960379 6.180207 6.006814 4.954214 0.000000 41 H 4.505688 6.274828 4.731282 2.501031 4.303223 42 H 6.195807 7.016227 4.496617 5.224569 4.234972 43 H 6.849167 5.674821 6.556663 8.261321 9.376367 44 H 7.091794 8.242653 3.647722 4.459274 6.724890 45 H 7.970264 6.712419 7.409649 9.223314 11.207301 46 H 5.513775 4.974123 4.243884 5.854388 9.416675 47 H 9.700542 8.515494 8.757873 10.637961 13.290574 48 H 7.821973 7.237311 6.325804 7.910759 11.840347 41 42 43 44 45 41 H 0.000000 42 H 5.989445 0.000000 43 H 10.433082 7.587728 0.000000 44 H 5.408654 4.166922 9.274811 0.000000 45 H 11.589750 9.338249 2.281048 10.236590 0.000000 46 H 8.334827 7.937005 4.777707 7.401955 4.298911 47 H 13.105116 11.247257 4.716002 11.429493 2.459395 48 H 10.352021 10.137714 6.332129 8.997096 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351414534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0808845454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2164 1064. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2811 2472. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001104 -0.000001697 -0.000001663 2 9 0.000000744 -0.000001207 0.000000795 3 9 -0.000000749 0.000000860 0.000002733 4 8 -0.000000458 0.000000780 0.000000440 5 7 0.000000588 -0.000000694 0.000002374 6 7 0.000000442 0.000000004 -0.000001389 7 7 -0.000000157 0.000000124 0.000002580 8 7 0.000000414 -0.000000468 0.000003844 9 7 -0.000000784 0.000001289 -0.000003477 10 6 0.000000057 -0.000000111 0.000000685 11 6 0.000000143 -0.000000025 -0.000000542 12 6 0.000000505 -0.000000597 0.000001252 13 6 -0.000000345 0.000000276 0.000000977 14 6 -0.000000386 0.000000391 -0.000001350 15 6 0.000000304 -0.000000800 -0.000000719 16 6 0.000000176 -0.000000448 0.000001761 17 6 -0.000000876 0.000001078 0.000001474 18 6 0.000000380 -0.000000815 -0.000001898 19 6 0.000000332 -0.000000179 0.000002066 20 6 -0.000001059 0.000001337 0.000002074 21 6 0.000000572 -0.000000925 0.000003192 22 6 0.000001315 -0.000001536 -0.000001999 23 6 -0.000000474 0.000000752 0.000001966 24 6 0.000000224 -0.000000253 -0.000002186 25 6 -0.000000535 0.000000329 0.000004075 26 6 0.000000693 -0.000000770 -0.000002828 27 6 -0.000000395 0.000000648 -0.000002112 28 6 0.000000303 -0.000000493 -0.000002875 29 6 -0.000000848 0.000000986 -0.000002216 30 6 -0.000000351 0.000000536 -0.000002936 31 6 -0.000000564 0.000000906 -0.000003152 32 1 0.000000569 -0.000000722 -0.000000618 33 1 0.000000542 -0.000000777 0.000000888 34 1 0.000000958 -0.000001437 0.000001083 35 1 -0.000000690 0.000001120 -0.000001343 36 1 -0.000000578 0.000000872 -0.000000876 37 1 -0.000000253 0.000000396 -0.000002066 38 1 -0.000000619 0.000000861 0.000001334 39 1 -0.000001144 0.000001590 0.000001396 40 1 0.000000409 -0.000000705 0.000002031 41 1 -0.000001505 0.000002005 0.000002285 42 1 0.000001000 -0.000001483 0.000003171 43 1 0.000001588 -0.000002120 -0.000002268 44 1 -0.000000540 0.000000660 0.000004263 45 1 0.000001076 -0.000001464 -0.000003101 46 1 -0.000000599 0.000000969 -0.000001426 47 1 0.000000624 -0.000000747 -0.000003641 48 1 -0.000001152 0.000001704 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004263 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000067 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= 4.09D-11 DEPred=-9.54D-12 R=-4.29D+00 Trust test=-4.29D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00263 0.00302 0.00332 0.00622 Eigenvalues --- 0.00671 0.01015 0.01260 0.01501 0.01537 Eigenvalues --- 0.01816 0.01900 0.01929 0.02047 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02173 0.02179 Eigenvalues --- 0.02187 0.02197 0.02204 0.02219 0.02225 Eigenvalues --- 0.02244 0.02257 0.02265 0.02291 0.02443 Eigenvalues --- 0.02471 0.02510 0.02756 0.03565 0.04058 Eigenvalues --- 0.04947 0.05093 0.05419 0.05616 0.05661 Eigenvalues --- 0.05682 0.05931 0.06584 0.06704 0.06944 Eigenvalues --- 0.07857 0.08510 0.08690 0.09195 0.12770 Eigenvalues --- 0.14170 0.15052 0.15525 0.15959 0.15990 Eigenvalues --- 0.16001 0.16004 0.16009 0.16011 0.16023 Eigenvalues --- 0.16059 0.16106 0.16177 0.16363 0.17258 Eigenvalues --- 0.17823 0.19595 0.20910 0.21837 0.22132 Eigenvalues --- 0.22521 0.22764 0.23022 0.23859 0.24161 Eigenvalues --- 0.24436 0.24739 0.24947 0.25024 0.25108 Eigenvalues --- 0.25299 0.25664 0.25871 0.26448 0.27847 Eigenvalues --- 0.28119 0.28899 0.30551 0.32126 0.32282 Eigenvalues --- 0.33028 0.33659 0.34211 0.34451 0.34465 Eigenvalues --- 0.34546 0.34641 0.34910 0.35134 0.35343 Eigenvalues --- 0.35364 0.35421 0.35480 0.35555 0.35565 Eigenvalues --- 0.35664 0.35915 0.35979 0.36142 0.36237 Eigenvalues --- 0.37249 0.40960 0.41779 0.42252 0.42503 Eigenvalues --- 0.43200 0.44946 0.45286 0.45669 0.46218 Eigenvalues --- 0.46558 0.46756 0.47278 0.47472 0.47715 Eigenvalues --- 0.49006 0.49288 0.49783 0.50019 0.52309 Eigenvalues --- 0.52927 0.53878 0.55170 0.56445 0.61454 Eigenvalues --- 0.63518 0.66998 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.78125449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63255366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 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A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12497 0.00000 0.00000 -0.00001 -0.00001 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.389096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632391 2.627218 2 9 0 -3.562711 -1.019379 1.751036 3 9 0 -6.953514 -0.906460 -1.481369 4 8 0 -0.769921 0.276110 -1.203132 5 7 0 -2.139439 1.986228 0.764296 6 7 0 1.556492 -1.068168 0.257569 7 7 0 -1.855704 2.696807 -0.348965 8 7 0 -3.726995 3.486221 0.631582 9 7 0 8.614116 0.926892 -1.746288 10 6 0 -1.497959 -0.215968 -0.101470 11 6 0 -0.872974 -1.582257 0.305332 12 6 0 -1.382464 0.793795 1.068533 13 6 0 -2.971775 -0.418667 -0.466347 14 6 0 -0.802250 -2.536033 -0.888541 15 6 0 0.489478 -1.405539 0.914395 16 6 0 -3.934362 -0.804108 0.467471 17 6 0 -3.417759 -0.207633 -1.772129 18 6 0 2.656130 -0.963924 1.077846 19 6 0 -5.274465 -0.974709 0.158368 20 6 0 -4.752267 -0.367615 -2.134335 21 6 0 -3.261623 2.458909 1.325435 22 6 0 2.412124 -1.233200 2.402277 23 6 0 -5.660254 -0.748765 -1.156391 24 6 0 3.943305 -0.572075 0.491434 25 6 0 -2.836562 3.584767 -0.383165 26 6 0 5.139771 -0.644799 1.221744 27 6 0 3.983314 -0.109659 -0.833235 28 6 0 6.342745 -0.258816 0.652442 29 6 0 5.180891 0.277483 -1.414411 30 6 0 6.368254 0.205849 -0.671532 31 6 0 7.606027 0.603070 -1.263865 32 1 0 -1.530806 -2.008694 1.069488 33 1 0 -0.332049 1.063926 1.199475 34 1 0 -1.766354 0.383452 2.001116 35 1 0 -0.133954 -2.135079 -1.652016 36 1 0 -1.794052 -2.674813 -1.326877 37 1 0 -0.424298 -3.510988 -0.570026 38 1 0 -0.985774 1.225696 -1.277579 39 1 0 -2.686402 0.084247 -2.517598 40 1 0 -5.988678 -1.270768 0.917972 41 1 0 -5.088649 -0.201839 -3.152048 42 1 0 -3.687822 2.036059 2.224108 43 1 0 3.095440 -1.208822 3.239824 44 1 0 -2.900899 4.328214 -1.165585 45 1 0 5.137325 -1.016830 2.241260 46 1 0 3.057936 -0.056448 -1.396658 47 1 0 7.264303 -0.319415 1.222334 48 1 0 5.204618 0.636955 -2.438215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545430 4.266741 6.301802 0.000000 5 N 4.998358 3.468865 6.048634 2.944632 0.000000 6 N 2.562168 5.332829 8.687362 3.058256 4.821412 7 N 5.869610 4.597164 6.344567 2.787167 1.350844 8 N 7.094673 4.645491 5.845565 4.734478 2.188133 9 N 9.345172 12.817736 15.677450 9.422244 11.093428 10 C 3.815716 2.887983 5.669566 1.409198 2.451676 11 C 2.840248 3.105089 6.373536 2.395748 3.814271 12 C 3.593726 2.916656 6.358416 2.409081 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826798 14 C 3.952746 4.109471 6.391010 2.829869 4.997078 15 C 1.749150 4.155638 7.834979 2.982943 4.293927 16 C 5.235166 1.353516 3.594958 3.737843 3.331040 17 C 6.233385 3.618374 3.615863 2.751147 3.588952 18 C 2.536709 6.255417 9.944754 4.298648 5.639077 19 C 6.554954 2.338523 2.347892 4.869204 4.354616 20 C 7.394584 4.115331 2.358434 4.140120 4.557358 21 C 5.884166 3.517140 5.730089 4.167355 1.340747 22 C 1.712500 6.014025 10.144192 5.040080 5.810716 23 C 7.506173 3.595281 1.342758 4.996790 4.854417 24 C 3.975695 7.624104 11.079009 5.079909 6.604479 25 C 7.016498 5.126428 6.190837 3.986297 2.087577 26 C 4.702662 8.726606 12.394467 6.453879 7.753609 27 C 4.966882 8.027985 10.984952 4.783187 6.665804 28 C 6.077045 9.995170 13.481954 7.370164 8.774974 29 C 6.285574 9.388956 12.192210 5.954562 7.826481 30 C 6.759458 10.295343 13.392631 7.158287 8.809778 31 C 8.183989 11.681724 14.639202 8.382547 10.049909 32 H 2.797386 2.360486 6.093238 3.311205 4.052527 33 H 3.241243 3.883499 7.410340 2.566107 2.075254 34 H 3.293708 2.292896 6.379514 3.357322 2.058593 35 H 4.400839 4.958016 6.931451 2.533729 5.181284 36 H 4.822368 3.916908 5.456280 3.126036 5.120313 37 H 3.893450 4.630884 7.088355 3.855177 5.911134 38 H 5.145001 4.566560 6.340468 0.976652 2.465483 39 H 6.427121 4.495236 4.501501 2.331852 3.832432 40 H 6.973147 2.577306 2.611602 5.841861 5.044628 41 H 8.347288 5.199720 2.601035 4.762155 5.368727 42 H 5.781132 3.094374 5.749236 4.832964 2.128620 43 H 2.449357 6.825201 11.106870 6.073377 6.613663 44 H 7.958106 6.127105 6.627610 4.578430 3.128764 45 H 4.435178 8.713837 12.651424 6.959245 8.009436 46 H 4.893487 7.393793 10.047827 3.847147 5.987900 47 H 6.780615 10.862491 14.484507 8.413459 9.693097 48 H 7.109490 9.856943 12.293000 6.111526 8.124764 6 7 8 9 10 6 N 0.000000 7 N 5.117226 0.000000 8 N 6.985527 2.255300 0.000000 9 N 7.603009 10.709913 12.826046 0.000000 10 C 3.191368 2.945079 4.383169 10.308521 0.000000 11 C 2.483722 4.438947 5.825920 10.025460 1.556547 12 C 3.572398 2.419651 3.596792 10.386170 1.549796 13 C 4.631534 3.311431 4.126010 11.733782 1.531782 14 C 3.005305 5.365027 6.865308 10.069534 2.546800 15 C 1.297597 4.891339 6.464359 8.861671 2.529223 16 C 5.501206 4.152565 4.298471 12.859292 2.570148 17 C 5.440898 3.591821 4.417919 12.085272 2.544956 18 C 1.375836 5.982757 7.794051 6.859192 4.382543 19 C 6.832317 5.042355 4.745365 14.146960 3.860726 20 C 6.783246 4.579116 4.853198 13.434526 3.840059 21 C 6.065875 2.199277 1.324150 12.361865 3.507355 22 C 2.314976 6.420954 7.943367 7.767966 4.753132 23 C 7.360892 5.196009 4.986927 14.384486 4.326826 24 C 2.449016 6.709722 8.678878 5.391732 5.485044 25 C 6.431118 1.323528 1.353623 11.833868 4.039406 26 C 3.734803 7.910128 9.799651 4.832235 6.781906 27 C 2.828083 6.496530 8.632781 4.832435 5.530925 28 C 4.870235 8.772291 10.743622 3.509834 7.876983 29 C 4.212192 7.516780 9.686719 3.509829 6.824540 30 C 5.063536 8.598977 10.694531 2.592084 7.898114 31 C 6.457915 9.733711 11.846631 1.163544 9.214367 32 H 3.327944 4.925374 5.933726 10.930036 2.141516 33 H 2.999933 2.717626 4.208999 9.419668 2.165626 34 H 4.023489 3.298860 3.917513 11.049548 2.202773 35 H 2.764494 5.292399 7.051509 9.268942 2.819165 36 H 4.039545 5.460258 6.747605 11.021712 2.763189 37 H 3.252048 6.374520 7.830237 10.137618 3.497063 38 H 3.752547 1.945063 4.033505 9.615969 1.929757 39 H 5.199209 3.495497 4.751168 11.358111 2.709281 40 H 7.576726 5.867559 5.275051 15.005651 4.724237 41 H 7.518904 5.168303 5.456349 13.820852 4.711611 42 H 6.403619 3.227065 2.154215 12.974281 3.908380 43 H 3.358867 7.255837 8.682856 7.738111 5.766223 44 H 7.142454 2.102567 2.149697 12.020889 4.873415 45 H 4.093901 8.330835 10.071976 5.636193 7.082144 46 H 2.452423 5.729043 7.918305 5.653347 4.739107 47 H 5.836994 9.733504 11.646479 3.491131 8.862302 48 H 4.845979 7.645659 9.864872 3.491060 7.149293 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827331 4.486850 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404532 5.861327 4.277685 2.217232 19 C 4.445654 4.370776 2.449864 4.851233 5.829257 20 C 4.740912 4.791952 2.440275 4.675112 6.152067 21 C 4.803881 2.523855 3.402197 5.991632 5.401266 22 C 3.912913 4.504051 6.154579 4.781114 2.437224 23 C 5.074386 5.062535 2.795182 5.183268 6.522170 24 C 4.924596 5.528333 6.982780 5.318059 3.578056 25 C 5.570264 3.465741 4.006581 6.469778 6.135907 26 C 6.154002 6.680761 8.288423 6.583135 4.722119 27 C 5.200809 5.764071 6.971610 5.365815 4.115872 28 C 7.344289 7.807687 9.382831 7.655801 5.970287 29 C 6.562426 7.036279 8.237076 6.632525 5.501387 30 C 7.522431 7.965371 9.363133 7.679918 6.298551 31 C 8.895588 9.288134 10.656917 8.982982 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188150 2.618098 34 H 2.745509 1.088790 2.860911 4.219361 3.077374 35 H 2.164018 4.187895 3.522088 1.090998 2.739957 36 H 2.169371 4.235402 2.686585 1.093192 3.442218 37 H 2.165079 4.704690 4.007847 1.093086 2.733388 38 H 3.225357 2.418294 2.703003 3.786243 3.728876 39 H 3.746291 3.881244 2.131195 3.615208 4.907571 40 H 5.161664 5.049979 3.426969 5.635904 6.479558 41 H 5.624139 5.704419 3.426537 5.380069 7.007164 42 H 4.969635 2.862385 3.711732 6.238520 5.568642 43 H 4.949647 5.364383 7.153402 5.830684 3.498193 44 H 6.419481 4.448488 4.798629 7.183242 6.978316 45 H 6.339654 6.867408 8.570090 6.883472 4.849139 46 H 4.547188 5.149488 6.111800 4.616011 3.709176 47 H 8.285586 8.719487 10.374911 8.627773 6.868242 48 H 7.027736 7.464016 8.476792 6.967912 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620626 6.751774 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440343 4.090199 6.840825 4.147688 4.709700 22 C 6.648721 7.243272 1.373378 8.011592 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881121 7.709851 1.467735 9.232570 9.085672 25 C 4.603365 4.080356 7.279754 5.198601 4.728408 26 C 9.106822 9.076657 2.508191 10.473582 10.449522 27 C 8.053800 7.461032 2.478592 9.350832 8.835710 28 C 10.293226 10.057266 3.777470 11.649729 11.440160 29 C 9.370121 8.619749 3.758571 10.646882 9.980084 30 C 10.414473 9.856385 4.267149 11.731810 11.230968 31 C 11.754074 11.065235 5.695662 13.054471 12.426881 32 H 2.755093 3.857357 4.315327 3.989267 4.830677 33 H 4.123354 4.468657 3.613334 5.446781 5.718560 34 H 2.909059 4.160997 4.714469 4.188933 5.155747 35 H 4.550474 3.809573 4.075331 5.572145 4.968437 36 H 3.361570 2.986913 5.339846 4.148444 3.837472 37 H 4.552379 4.617144 4.323431 5.521539 5.573076 38 H 3.982395 2.865930 4.858594 5.029572 4.178413 39 H 3.355178 1.084344 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651729 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348597 4.590969 7.110523 3.981136 5.089864 43 H 7.567553 8.279119 2.219711 8.922192 9.548598 44 H 5.484126 4.605317 7.995016 5.958830 5.139732 45 H 9.245923 9.484279 2.740923 10.618173 10.833805 46 H 7.275040 6.488332 2.666108 8.525856 7.851131 47 H 11.234538 11.094401 4.655269 12.600878 12.476678 48 H 9.697455 8.689210 4.628206 10.915626 10.012045 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711907 8.835275 0.000000 24 C 7.860879 2.536321 9.745506 0.000000 25 C 2.089868 7.649850 5.229782 8.000679 0.000000 26 C 8.956962 3.029840 11.059243 1.403627 9.169888 27 C 7.984141 3.768225 9.670123 1.403630 7.769302 28 C 10.004141 4.411477 12.148412 2.425153 10.005263 29 C 9.140100 4.951297 10.892667 2.426028 8.733909 30 C 10.089533 5.212498 12.076066 2.799649 9.809632 31 C 11.324947 6.617335 13.335412 4.228188 10.895587 32 H 4.797991 4.233723 4.857397 5.688929 5.924695 33 H 3.247191 3.775448 6.101289 4.632113 3.889984 34 H 2.645732 4.498241 5.139477 5.982674 4.132622 35 H 6.304939 4.871673 5.719047 4.864299 6.452187 36 H 5.961848 5.803168 4.322759 6.375346 6.415588 37 H 6.876253 4.697680 5.948860 5.370276 7.496911 38 H 3.670965 5.579716 5.075819 5.536896 3.128995 39 H 4.553988 7.206651 3.374994 7.310134 4.102681 40 H 4.638248 8.531005 2.164101 9.965661 5.933381 41 H 5.519553 9.390198 2.146743 9.746191 5.203556 42 H 1.080768 6.923087 4.803489 8.248553 3.149764 43 H 7.584813 1.081203 9.808187 2.945839 8.443530 44 H 3.135220 8.478631 5.778394 8.579142 1.081219 45 H 9.135744 2.738515 11.322703 2.164574 9.573149 46 H 7.326229 4.029110 8.748935 2.148172 7.002194 47 H 10.886910 5.076505 13.148644 3.409850 10.947499 48 H 9.442553 5.892866 11.027635 3.411086 8.807577 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810285 6.134509 8.076435 7.512871 8.386328 33 H 5.732456 4.912389 6.826548 6.151699 7.009352 34 H 7.025616 6.429260 8.245540 7.742175 8.564254 35 H 6.188021 4.660968 7.125905 5.841618 6.979972 36 H 7.661222 6.340477 8.715630 7.574533 8.680491 37 H 6.510325 5.573631 7.606834 6.817892 7.743639 38 H 6.875149 5.164538 7.722432 6.240641 7.449102 39 H 8.704204 6.881845 9.575612 7.946614 9.241729 40 H 11.150178 10.190952 12.375724 11.515049 12.545943 41 H 11.133141 9.364075 12.047994 10.426533 11.729441 42 H 9.279985 8.532161 10.409076 9.746050 10.623514 43 H 2.927466 4.311182 4.259348 5.312261 5.292571 44 H 9.751029 8.197412 10.478121 9.043543 10.156534 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324270 3.300744 0.000000 34 H 9.927229 2.577940 1.778457 0.000000 35 H 8.219212 3.061658 4.289974 4.727907 0.000000 36 H 9.955399 2.501116 4.743214 4.519877 1.775655 37 H 9.049476 2.483798 4.906066 4.855775 1.774296 38 H 8.614343 4.033245 2.566968 3.473978 3.487206 39 H 10.381480 4.310800 4.507703 4.621125 3.491366 40 H 13.895599 4.521075 6.125969 4.662366 6.452105 41 H 12.859546 5.808988 6.569867 6.159164 5.525985 42 H 11.906739 4.727144 3.640897 2.544184 6.712131 43 H 6.626580 5.172263 4.590871 5.263723 5.934395 44 H 11.148177 6.857778 4.779966 5.184239 7.047464 45 H 4.583063 6.842573 5.943813 7.048351 6.647892 46 H 4.597579 5.563245 4.414424 5.917107 3.817601 47 H 2.673750 8.957174 7.721315 9.091385 8.142035 48 H 2.673390 8.041727 6.638506 8.268397 6.066518 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822039 0.000000 39 H 3.134728 4.672887 2.394303 0.000000 40 H 4.960401 6.180214 6.006814 4.954214 0.000000 41 H 4.505687 6.274828 4.731286 2.501032 4.303223 42 H 6.195819 7.016232 4.496617 5.224575 4.234977 43 H 6.849162 5.674811 6.556686 8.261335 9.376355 44 H 7.091792 8.242653 3.647720 4.459282 6.724893 45 H 7.970226 6.712362 7.409689 9.223330 11.207297 46 H 5.513845 4.974246 4.243780 5.854377 9.416650 47 H 9.700524 8.515473 8.757894 10.637978 13.290568 48 H 7.822036 7.237420 6.325713 7.910751 11.840324 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433090 7.587726 0.000000 44 H 5.408666 4.166922 9.274831 0.000000 45 H 11.589759 9.338289 2.281071 10.236656 0.000000 46 H 8.334829 7.936862 4.777692 7.401782 4.298911 47 H 13.105131 11.247259 4.716007 11.429520 2.459397 48 H 10.352027 10.137566 6.332113 8.996910 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627991 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359215962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816646894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2636. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001234 -0.000001691 -0.000001381 2 9 0.000000868 -0.000001254 0.000001124 3 9 -0.000000481 0.000000897 0.000002783 4 8 -0.000000524 0.000000727 0.000000727 5 7 0.000000520 -0.000000571 0.000002203 6 7 0.000000100 -0.000000108 -0.000001443 7 7 -0.000000206 0.000000163 0.000002612 8 7 0.000000184 -0.000000659 0.000004131 9 7 -0.000000781 0.000001263 -0.000003480 10 6 0.000000107 0.000000103 0.000000446 11 6 0.000000127 -0.000000182 -0.000000570 12 6 0.000000488 -0.000000702 0.000001275 13 6 -0.000000196 0.000000263 0.000001172 14 6 -0.000000367 0.000000528 -0.000001368 15 6 0.000000479 -0.000000687 -0.000001135 16 6 0.000000056 -0.000000358 0.000001301 17 6 -0.000000905 0.000001100 0.000001414 18 6 0.000000468 -0.000000769 -0.000001900 19 6 0.000000259 -0.000000193 0.000001995 20 6 -0.000000942 0.000001359 0.000002091 21 6 0.000000403 -0.000000776 0.000003275 22 6 0.000001197 -0.000001579 -0.000001907 23 6 -0.000000797 0.000000665 0.000002054 24 6 0.000000316 -0.000000247 -0.000002153 25 6 -0.000000091 0.000000229 0.000003870 26 6 0.000000627 -0.000000756 -0.000002784 27 6 -0.000000349 0.000000618 -0.000002130 28 6 0.000000339 -0.000000370 -0.000003066 29 6 -0.000000691 0.000000954 -0.000002224 30 6 -0.000000260 0.000000557 -0.000002963 31 6 -0.000000764 0.000000848 -0.000003040 32 1 0.000000578 -0.000000749 -0.000000605 33 1 0.000000556 -0.000000821 0.000000893 34 1 0.000000972 -0.000001375 0.000001112 35 1 -0.000000740 0.000001070 -0.000001312 36 1 -0.000000573 0.000000862 -0.000000870 37 1 -0.000000241 0.000000382 -0.000002070 38 1 -0.000000641 0.000000838 0.000001281 39 1 -0.000001177 0.000001614 0.000001373 40 1 0.000000425 -0.000000702 0.000002001 41 1 -0.000001497 0.000002013 0.000002288 42 1 0.000001057 -0.000001527 0.000003125 43 1 0.000001553 -0.000002137 -0.000002218 44 1 -0.000000579 0.000000707 0.000004255 45 1 0.000001090 -0.000001404 -0.000003101 46 1 -0.000000640 0.000000928 -0.000001433 47 1 0.000000595 -0.000000728 -0.000003617 48 1 -0.000001156 0.000001657 -0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000044 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= -2.55D-11 DEPred=-3.39D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00201 0.00320 0.00372 0.00610 Eigenvalues --- 0.00674 0.01021 0.01226 0.01490 0.01539 Eigenvalues --- 0.01820 0.01900 0.01928 0.02044 0.02063 Eigenvalues --- 0.02123 0.02130 0.02167 0.02173 0.02175 Eigenvalues --- 0.02188 0.02197 0.02202 0.02220 0.02224 Eigenvalues --- 0.02244 0.02257 0.02265 0.02292 0.02446 Eigenvalues --- 0.02480 0.02510 0.02749 0.03508 0.04071 Eigenvalues --- 0.04951 0.05177 0.05404 0.05619 0.05662 Eigenvalues --- 0.05683 0.05925 0.06602 0.06710 0.06947 Eigenvalues --- 0.07889 0.08511 0.08700 0.09192 0.12805 Eigenvalues --- 0.14420 0.15072 0.15506 0.15959 0.15990 Eigenvalues --- 0.16001 0.16003 0.16009 0.16011 0.16019 Eigenvalues --- 0.16052 0.16112 0.16163 0.16362 0.17246 Eigenvalues --- 0.17848 0.19831 0.20816 0.21879 0.22144 Eigenvalues --- 0.22517 0.22762 0.23238 0.23909 0.24189 Eigenvalues --- 0.24552 0.24725 0.24936 0.25021 0.25098 Eigenvalues --- 0.25302 0.25674 0.25883 0.26488 0.27847 Eigenvalues --- 0.28192 0.28868 0.30580 0.32063 0.32289 Eigenvalues --- 0.33044 0.33677 0.34230 0.34452 0.34466 Eigenvalues --- 0.34573 0.34638 0.34903 0.35189 0.35342 Eigenvalues --- 0.35363 0.35423 0.35481 0.35554 0.35563 Eigenvalues --- 0.35668 0.35910 0.35995 0.36140 0.36248 Eigenvalues --- 0.37287 0.41030 0.41786 0.42350 0.42829 Eigenvalues --- 0.43233 0.44741 0.45283 0.45685 0.46214 Eigenvalues --- 0.46558 0.46683 0.47231 0.47463 0.47708 Eigenvalues --- 0.49101 0.49304 0.49785 0.50145 0.52286 Eigenvalues --- 0.52971 0.53941 0.55430 0.56476 0.61436 Eigenvalues --- 0.63476 0.67221 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.08373925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63138 0.36862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 -0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 -0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 -0.00000 0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90093 0.00000 -0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 -0.00000 0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 -0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 -0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 -0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 0.00000 2.06625 A52 2.12224 0.00000 -0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 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2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 -0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 -0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 -0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A84 3.14166 0.00000 -0.00000 0.00000 0.00000 3.14166 A85 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 0.00000 0.00000 -0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 -0.00000 0.00000 0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D5 -2.85325 0.00000 -0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76866 -0.00000 -0.00000 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0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.361488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632378 2.627218 2 9 0 -3.562714 -1.019386 1.751030 3 9 0 -6.953509 -0.906461 -1.481383 4 8 0 -0.769919 0.276125 -1.203124 5 7 0 -2.139450 1.986226 0.764312 6 7 0 1.556495 -1.068165 0.257567 7 7 0 -1.855718 2.696812 -0.348946 8 7 0 -3.727015 3.486210 0.631604 9 7 0 8.614125 0.926861 -1.746299 10 6 0 -1.497959 -0.215961 -0.101467 11 6 0 -0.872971 -1.582251 0.305329 12 6 0 -1.382470 0.793795 1.068542 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802245 -2.536021 -0.888549 15 6 0 0.489480 -1.405533 0.914393 16 6 0 -3.934363 -0.804110 0.467465 17 6 0 -3.417755 -0.207624 -1.772131 18 6 0 2.656132 -0.963919 1.077845 19 6 0 -5.274464 -0.974713 0.158358 20 6 0 -4.752261 -0.367608 -2.134341 21 6 0 -3.261637 2.458898 1.325452 22 6 0 2.412124 -1.233190 2.402277 23 6 0 -5.660250 -0.748765 -1.156401 24 6 0 3.943309 -0.572076 0.491432 25 6 0 -2.836581 3.584767 -0.383142 26 6 0 5.139769 -0.644766 1.221754 27 6 0 3.983324 -0.109700 -0.833251 28 6 0 6.342745 -0.258790 0.652450 29 6 0 5.180903 0.277434 -1.414429 30 6 0 6.368261 0.205833 -0.671539 31 6 0 7.606035 0.603046 -1.263874 32 1 0 -1.530803 -2.008694 1.069482 33 1 0 -0.332056 1.063931 1.199486 34 1 0 -1.766359 0.383445 2.001123 35 1 0 -0.133948 -2.135064 -1.652021 36 1 0 -1.794046 -2.674799 -1.326888 37 1 0 -0.424293 -3.510978 -0.570038 38 1 0 -0.985778 1.225710 -1.277568 39 1 0 -2.686397 0.084261 -2.517597 40 1 0 -5.988678 -1.270777 0.917959 41 1 0 -5.088641 -0.201829 -3.152055 42 1 0 -3.687835 2.036041 2.224122 43 1 0 3.095439 -1.208812 3.239825 44 1 0 -2.900922 4.328217 -1.165558 45 1 0 5.137318 -1.016762 2.241283 46 1 0 3.057951 -0.056515 -1.396683 47 1 0 7.264298 -0.319362 1.222352 48 1 0 5.204635 0.636873 -2.438245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545422 4.266741 6.301802 0.000000 5 N 4.998347 3.468861 6.048632 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058258 4.821422 7 N 5.869600 4.597158 6.344562 2.787168 1.350844 8 N 7.094662 4.645482 5.845556 4.734479 2.188133 9 N 9.345173 12.817745 15.677451 9.422249 11.093457 10 C 3.815711 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593716 2.916656 6.358417 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952751 4.109471 6.391007 2.829870 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235165 1.353516 3.594958 3.737844 3.331036 17 C 6.233382 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255422 9.944754 4.298646 5.639084 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884155 3.517132 5.730085 4.167356 1.340747 22 C 1.712500 6.014028 10.144192 5.040074 5.810713 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624111 11.079009 5.079910 6.604493 25 C 7.016487 5.126420 6.190828 3.986299 2.087577 26 C 4.702662 8.726608 12.394466 6.453874 7.753605 27 C 4.966883 8.027997 10.984954 4.783199 6.665844 28 C 6.077045 9.995174 13.481954 7.370161 8.774978 29 C 6.285575 9.388968 12.192213 5.954573 7.826523 30 C 6.759459 10.295352 13.392632 7.158291 8.809801 31 C 8.183990 11.681733 14.639202 8.382552 10.049935 32 H 2.797388 2.360488 6.093240 3.311205 4.052525 33 H 3.241232 3.883499 7.410340 2.566106 2.075254 34 H 3.293697 2.292896 6.379516 3.357321 2.058593 35 H 4.400842 4.958017 6.931450 2.533732 5.181287 36 H 4.822372 3.916907 5.456276 3.126036 5.120310 37 H 3.893458 4.630883 7.088350 3.855178 5.911133 38 H 5.144994 4.566559 6.340465 0.976652 2.465485 39 H 6.427117 4.495236 4.501501 2.331853 3.832434 40 H 6.973149 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368728 42 H 5.781120 3.094366 5.749235 4.832965 2.128620 43 H 2.449357 6.825203 11.106870 6.073370 6.613660 44 H 7.958096 6.127097 6.627598 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959235 8.009415 46 H 4.893488 7.393810 10.047831 3.847168 5.987960 47 H 6.780615 10.862492 14.484505 8.413453 9.693091 48 H 7.109492 9.856959 12.293003 6.111544 8.124821 6 7 8 9 10 6 N 0.000000 7 N 5.117237 0.000000 8 N 6.985537 2.255300 0.000000 9 N 7.603009 10.709945 12.826084 0.000000 10 C 3.191371 2.945079 4.383167 10.308528 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572407 2.419651 3.596792 10.386190 1.549796 13 C 4.631537 3.311427 4.126006 11.733787 1.531782 14 C 3.005301 5.365028 6.865305 10.069523 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529222 16 C 5.501210 4.152559 4.298462 12.859298 2.570149 17 C 5.440898 3.591819 4.417917 12.085274 2.544956 18 C 1.375836 5.982765 7.794059 6.859192 4.382544 19 C 6.832319 5.042349 4.745355 14.146964 3.860726 20 C 6.783245 4.579112 4.853194 13.434526 3.840059 21 C 6.065885 2.199277 1.324150 12.361898 3.507354 22 C 2.314976 6.420951 7.943365 7.767967 4.753129 23 C 7.360893 5.196003 4.986920 14.384487 4.326827 24 C 2.449016 6.709738 8.678894 5.391732 5.485048 25 C 6.431128 1.323528 1.353623 11.833906 4.039404 26 C 3.734806 7.910125 9.799648 4.832235 6.781904 27 C 2.828080 6.496575 8.632828 4.832435 5.530938 28 C 4.870236 8.772296 10.743627 3.509834 7.876983 29 C 4.212190 7.516827 9.686770 3.509829 6.824552 30 C 5.063536 8.599004 10.694562 2.592084 7.898120 31 C 6.457914 9.733741 11.846666 1.163544 9.214373 32 H 3.327944 4.925373 5.933722 10.930034 2.141516 33 H 2.999945 2.717626 4.209000 9.419691 2.165626 34 H 4.023496 3.298860 3.917513 11.049566 2.202773 35 H 2.764489 5.292403 7.051510 9.268929 2.819166 36 H 4.039542 5.460255 6.747599 11.021700 2.763188 37 H 3.252043 6.374521 7.830233 10.137603 3.497063 38 H 3.752554 1.945065 4.033507 9.615984 1.929756 39 H 5.199208 3.495497 4.751169 11.358110 2.709281 40 H 7.576728 5.867553 5.275040 15.005657 4.724238 41 H 7.518903 5.168301 5.456347 13.820849 4.711611 42 H 6.403626 3.227065 2.154215 12.974310 3.908380 43 H 3.358867 7.255834 8.682853 7.738115 5.766220 44 H 7.142465 2.102567 2.149697 12.020931 4.873413 45 H 4.093905 8.330815 10.071953 5.636192 7.082137 46 H 2.452417 5.729110 7.918372 5.653347 4.739127 47 H 5.836996 9.733498 11.646473 3.491131 8.862299 48 H 4.845976 7.645725 9.864942 3.491060 7.149310 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070301 1.395405 3.827330 4.486852 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665199 4.404537 5.861328 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851231 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528343 6.982783 5.318055 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154004 6.680758 8.288422 6.583141 4.722121 27 C 5.200806 5.764102 6.971619 5.365795 4.115871 28 C 7.344290 7.807689 9.382831 7.655804 5.970288 29 C 6.562423 7.036309 8.237084 6.632506 5.501386 30 C 7.522430 7.965388 9.363137 7.679909 6.298551 31 C 8.895587 9.288152 10.656921 8.982972 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745508 1.088790 2.860912 4.219360 3.077374 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635903 6.479560 41 H 5.624138 5.704420 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568642 43 H 4.949647 5.364380 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339659 6.867392 8.570086 6.883488 4.849142 46 H 4.547182 5.149534 6.111812 4.615978 3.709173 47 H 8.285588 8.719482 10.374909 8.627780 6.868243 48 H 7.027732 7.464056 8.476803 6.967885 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440337 4.090199 6.840832 4.147682 4.709699 22 C 6.648722 7.243269 1.373378 8.011593 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881125 7.709851 1.467735 9.232573 9.085672 25 C 4.603357 4.080353 7.279762 5.198591 4.728403 26 C 9.106822 9.076654 2.508191 10.473583 10.449519 27 C 8.053809 7.461036 2.478592 9.350839 8.835712 28 C 10.293227 10.057264 3.777470 11.649730 11.440158 29 C 9.370130 8.619753 3.758571 10.646889 9.980086 30 C 10.414478 9.856386 4.267149 11.731814 11.230967 31 C 11.754080 11.065236 5.695662 13.054475 12.426881 32 H 2.755095 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468657 3.613342 5.446781 5.718560 34 H 2.909060 4.160999 4.714473 4.188935 5.155750 35 H 4.550474 3.809572 4.075327 5.572145 4.968436 36 H 3.361568 2.986909 5.339844 4.148441 3.837467 37 H 4.552377 4.617140 4.323430 5.521536 5.573072 38 H 3.982393 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348593 4.590970 7.110529 3.981132 5.089866 43 H 7.567554 8.279116 2.219712 8.922193 9.548596 44 H 5.484118 4.605312 7.995024 5.958819 5.139725 45 H 9.245921 9.484275 2.740924 10.618171 10.833802 46 H 7.275053 6.488340 2.666108 8.525865 7.851136 47 H 11.234538 11.094398 4.655269 12.600878 12.476675 48 H 9.697467 8.689217 4.628206 10.915635 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860893 2.536322 9.745508 0.000000 25 C 2.089868 7.649848 5.229774 8.000696 0.000000 26 C 8.956959 3.029839 11.059243 1.403627 9.169886 27 C 7.984182 3.768228 9.670127 1.403630 7.769350 28 C 10.004145 4.411477 12.148411 2.425153 10.005269 29 C 9.140144 4.951300 10.892670 2.426028 8.733961 30 C 10.089559 5.212499 12.076068 2.799649 9.809663 31 C 11.324977 6.617336 13.335414 4.228188 10.895622 32 H 4.797988 4.233724 4.857398 5.688929 5.924692 33 H 3.247191 3.775445 6.101289 4.632127 3.889984 34 H 2.645731 4.498239 5.139479 5.982683 4.132621 35 H 6.304940 4.871672 5.719046 4.864293 6.452189 36 H 5.961844 5.803169 4.322755 6.375341 6.415583 37 H 6.876250 4.697684 5.948856 5.370271 7.496910 38 H 3.670968 5.579712 5.075817 5.536903 3.128997 39 H 4.553991 7.206647 3.374994 7.310133 4.102682 40 H 4.638241 8.531008 2.164101 9.965665 5.933371 41 H 5.519554 9.390196 2.146743 9.746189 5.203553 42 H 1.080768 6.923085 4.803488 8.248566 3.149764 43 H 7.584810 1.081203 9.808188 2.945841 8.443527 44 H 3.135220 8.478629 5.778384 8.579160 1.081218 45 H 9.135722 2.738511 11.322701 2.164574 9.573126 46 H 7.326289 4.029113 8.748941 2.148172 7.002265 47 H 10.886904 5.076504 13.148642 3.409850 10.947493 48 H 9.442614 5.892869 11.027640 3.411086 8.807650 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512868 8.386327 33 H 5.732452 4.912427 6.826551 6.151736 7.009373 34 H 7.025613 6.429287 8.245541 7.742202 8.564269 35 H 6.188025 4.660945 7.125906 5.841595 6.979961 36 H 7.661227 6.340458 8.715632 7.574514 8.680482 37 H 6.510336 5.573604 7.606839 6.817865 7.743628 38 H 6.875145 5.164564 7.722432 6.240667 7.449115 39 H 8.704200 6.881848 9.575609 7.946616 9.241728 40 H 11.150180 10.190960 12.375726 11.515057 12.545948 41 H 11.133138 9.364075 12.047991 10.426532 11.729439 42 H 9.279981 8.532199 10.409079 9.746090 10.623538 43 H 2.927464 4.311187 4.259348 5.312266 5.292574 44 H 9.751027 8.197462 10.478128 9.043599 10.156567 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324292 3.300745 0.000000 34 H 9.927245 2.577938 1.778457 0.000000 35 H 8.219199 3.061658 4.289977 4.727908 0.000000 36 H 9.955388 2.501116 4.743214 4.519876 1.775655 37 H 9.049463 2.483797 4.906069 4.855773 1.774296 38 H 8.614357 4.033245 2.566968 3.473979 3.487209 39 H 10.381480 4.310800 4.507703 4.621126 3.491364 40 H 13.895605 4.521077 6.125969 4.662368 6.452105 41 H 12.859543 5.808989 6.569868 6.159167 5.525983 42 H 11.906766 4.727140 3.640897 2.544184 6.712131 43 H 6.626583 5.172264 4.590867 5.263720 5.934394 44 H 11.148215 6.857775 4.779966 5.184239 7.047467 45 H 4.583063 6.842579 5.943793 7.048334 6.647906 46 H 4.597579 5.563239 4.414480 5.917146 3.817562 47 H 2.673750 8.957176 7.721309 9.091380 8.142041 48 H 2.673390 8.041722 6.638555 8.268432 6.066486 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134724 4.672884 2.394302 0.000000 40 H 4.960399 6.180211 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501032 4.303223 42 H 6.195815 7.016227 4.496619 5.224579 4.234972 43 H 6.849164 5.674816 6.556681 8.261330 9.376358 44 H 7.091787 8.242652 3.647722 4.459282 6.724881 45 H 7.970241 6.712389 7.409676 9.223324 11.207297 46 H 5.513815 4.974201 4.243823 5.854383 9.416660 47 H 9.700531 8.515486 8.757888 10.637973 13.290569 48 H 7.822009 7.237382 6.325751 7.910757 11.840334 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433087 7.587722 0.000000 44 H 5.408660 4.166922 9.274828 0.000000 45 H 11.589756 9.338266 2.281061 10.236634 0.000000 46 H 8.334831 7.936916 4.777698 7.401855 4.298911 47 H 13.105127 11.247252 4.716005 11.429515 2.459396 48 H 10.352028 10.137621 6.332120 8.996989 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357880324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815311071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3018 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2334 1718. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001280 -0.000001775 -0.000001292 2 9 0.000000872 -0.000001229 0.000001117 3 9 -0.000000666 0.000000883 0.000002722 4 8 -0.000000586 0.000000789 0.000000595 5 7 0.000000349 -0.000000443 0.000002199 6 7 0.000000184 -0.000000176 -0.000001376 7 7 -0.000000297 0.000000167 0.000002851 8 7 0.000000131 -0.000000366 0.000004139 9 7 -0.000000875 0.000001236 -0.000003411 10 6 -0.000000054 0.000000065 0.000000586 11 6 0.000000121 -0.000000239 -0.000000649 12 6 0.000000469 -0.000000680 0.000001215 13 6 -0.000000176 0.000000244 0.000001153 14 6 -0.000000379 0.000000575 -0.000001270 15 6 0.000000587 -0.000000564 -0.000001244 16 6 0.000000223 -0.000000360 0.000001248 17 6 -0.000000819 0.000001117 0.000001533 18 6 0.000000419 -0.000000697 -0.000001934 19 6 0.000000048 -0.000000182 0.000001830 20 6 -0.000001012 0.000001330 0.000002054 21 6 0.000000730 -0.000001107 0.000003279 22 6 0.000001182 -0.000001569 -0.000001944 23 6 -0.000000501 0.000000678 0.000002253 24 6 0.000000259 -0.000000299 -0.000002203 25 6 -0.000000014 0.000000117 0.000003609 26 6 0.000000569 -0.000000764 -0.000002853 27 6 -0.000000408 0.000000576 -0.000001886 28 6 0.000000316 -0.000000393 -0.000003099 29 6 -0.000000722 0.000000998 -0.000002280 30 6 -0.000000368 0.000000484 -0.000002793 31 6 -0.000000424 0.000000973 -0.000003262 32 1 0.000000533 -0.000000755 -0.000000559 33 1 0.000000558 -0.000000829 0.000000893 34 1 0.000000957 -0.000001367 0.000001127 35 1 -0.000000748 0.000001079 -0.000001316 36 1 -0.000000586 0.000000841 -0.000000893 37 1 -0.000000211 0.000000350 -0.000002096 38 1 -0.000000595 0.000000799 0.000001301 39 1 -0.000001188 0.000001618 0.000001355 40 1 0.000000471 -0.000000694 0.000002020 41 1 -0.000001476 0.000002011 0.000002304 42 1 0.000001015 -0.000001528 0.000003134 43 1 0.000001544 -0.000002124 -0.000002235 44 1 -0.000000625 0.000000750 0.000004267 45 1 0.000001090 -0.000001441 -0.000003082 46 1 -0.000000644 0.000000958 -0.000001453 47 1 0.000000606 -0.000000739 -0.000003630 48 1 -0.000001141 0.000001683 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004267 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000028 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= 8.19D-12 DEPred=-1.36D-11 R=-6.01D-01 Trust test=-6.01D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00235 0.00304 0.00340 0.00615 Eigenvalues --- 0.00671 0.01012 0.01253 0.01498 0.01538 Eigenvalues --- 0.01818 0.01902 0.01930 0.02045 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02173 0.02178 Eigenvalues --- 0.02187 0.02197 0.02204 0.02220 0.02225 Eigenvalues --- 0.02244 0.02257 0.02265 0.02294 0.02447 Eigenvalues --- 0.02472 0.02511 0.02757 0.03565 0.04057 Eigenvalues --- 0.04948 0.05111 0.05416 0.05617 0.05661 Eigenvalues --- 0.05682 0.05933 0.06588 0.06704 0.06942 Eigenvalues --- 0.07856 0.08529 0.08722 0.09199 0.12775 Eigenvalues --- 0.14221 0.15034 0.15547 0.15960 0.15991 Eigenvalues --- 0.16000 0.16003 0.16008 0.16011 0.16020 Eigenvalues --- 0.16050 0.16117 0.16179 0.16362 0.17262 Eigenvalues --- 0.17841 0.19703 0.20962 0.21882 0.22139 Eigenvalues --- 0.22544 0.22759 0.23040 0.23849 0.24187 Eigenvalues --- 0.24478 0.24759 0.24937 0.25027 0.25110 Eigenvalues --- 0.25318 0.25663 0.25875 0.26441 0.27825 Eigenvalues --- 0.28088 0.28862 0.30559 0.32228 0.32318 Eigenvalues --- 0.33022 0.33711 0.34222 0.34451 0.34466 Eigenvalues --- 0.34553 0.34641 0.34916 0.35144 0.35344 Eigenvalues --- 0.35364 0.35423 0.35485 0.35556 0.35584 Eigenvalues --- 0.35676 0.35917 0.35995 0.36138 0.36239 Eigenvalues --- 0.37269 0.40902 0.41748 0.42308 0.42562 Eigenvalues --- 0.43227 0.44830 0.45308 0.45639 0.46236 Eigenvalues --- 0.46561 0.46788 0.47289 0.47481 0.47706 Eigenvalues --- 0.49058 0.49357 0.49869 0.50125 0.52328 Eigenvalues --- 0.52895 0.53860 0.55217 0.56456 0.61394 Eigenvalues --- 0.63470 0.67024 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.69174522D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62646743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 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0.00000 0.00000 0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 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0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12645 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96800 0.00000 0.00000 0.00003 0.00003 -2.96797 D90 0.17562 0.00000 0.00000 0.00003 0.00003 0.17564 D91 0.18811 0.00000 0.00000 0.00003 0.00003 0.18814 D92 -2.95146 0.00000 0.00000 0.00003 0.00003 -2.95143 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.611425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632382 2.627220 2 9 0 -3.562714 -1.019380 1.751034 3 9 0 -6.953510 -0.906465 -1.481376 4 8 0 -0.769920 0.276116 -1.203128 5 7 0 -2.139445 1.986228 0.764301 6 7 0 1.556494 -1.068166 0.257569 7 7 0 -1.855711 2.696809 -0.348959 8 7 0 -3.727006 3.486217 0.631587 9 7 0 8.614120 0.926878 -1.746294 10 6 0 -1.497959 -0.215964 -0.101468 11 6 0 -0.872973 -1.582253 0.305333 12 6 0 -1.382467 0.793797 1.068537 13 6 0 -2.971774 -0.418666 -0.466348 14 6 0 -0.802248 -2.536028 -0.888541 15 6 0 0.489479 -1.405534 0.914396 16 6 0 -3.934363 -0.804108 0.467468 17 6 0 -3.417756 -0.207631 -1.772130 18 6 0 2.656131 -0.963921 1.077846 19 6 0 -5.274465 -0.974711 0.158363 20 6 0 -4.752263 -0.367615 -2.134339 21 6 0 -3.261631 2.458906 1.325440 22 6 0 2.412125 -1.233193 2.402278 23 6 0 -5.660251 -0.748768 -1.156397 24 6 0 3.943307 -0.572075 0.491433 25 6 0 -2.836571 3.584767 -0.383159 26 6 0 5.139772 -0.644798 1.221743 27 6 0 3.983316 -0.109664 -0.833238 28 6 0 6.342747 -0.258818 0.652441 29 6 0 5.180895 0.277474 -1.414415 30 6 0 6.368257 0.205842 -0.671535 31 6 0 7.606031 0.603059 -1.263869 32 1 0 -1.530804 -2.008692 1.069489 33 1 0 -0.332053 1.063931 1.199480 34 1 0 -1.766358 0.383452 2.001119 35 1 0 -0.133951 -2.135074 -1.652015 36 1 0 -1.794049 -2.674807 -1.326878 37 1 0 -0.424296 -3.510983 -0.570026 38 1 0 -0.985776 1.225701 -1.277575 39 1 0 -2.686399 0.084250 -2.517598 40 1 0 -5.988678 -1.270772 0.917966 41 1 0 -5.088644 -0.201840 -3.152052 42 1 0 -3.687830 2.036053 2.224111 43 1 0 3.095441 -1.208814 3.239825 44 1 0 -2.900909 4.328214 -1.165579 45 1 0 5.137326 -1.016824 2.241261 46 1 0 3.057939 -0.056454 -1.396661 47 1 0 7.264305 -0.319416 1.222333 48 1 0 5.204622 0.636942 -2.438220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545426 4.266741 6.301802 0.000000 5 N 4.998355 3.468864 6.048634 2.944632 0.000000 6 N 2.562168 5.332832 8.687362 3.058256 4.821417 7 N 5.869606 4.597161 6.344566 2.787167 1.350844 8 N 7.094669 4.645487 5.845562 4.734478 2.188133 9 N 9.345172 12.817741 15.677450 9.422246 11.093442 10 C 3.815714 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814271 12 C 3.593723 2.916656 6.358417 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109471 6.391007 2.829870 4.997077 15 C 1.749151 4.155640 7.834979 2.982942 4.293928 16 C 5.235167 1.353516 3.594958 3.737844 3.331039 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255421 9.944754 4.298646 5.639081 19 C 6.554956 2.338523 2.347892 4.869204 4.354615 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884163 3.517137 5.730088 4.167355 1.340747 22 C 1.712500 6.014028 10.144193 5.040077 5.810717 23 C 7.506174 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624108 11.079009 5.079909 6.604487 25 C 7.016494 5.126425 6.190834 3.986298 2.087577 26 C 4.702662 8.726610 12.394467 6.453878 7.753615 27 C 4.966882 8.027989 10.984951 4.783189 6.665816 28 C 6.077045 9.995175 13.481954 7.370164 8.774983 29 C 6.285574 9.388961 12.192210 5.954564 7.826494 30 C 6.759458 10.295348 13.392631 7.158289 8.809789 31 C 8.183989 11.681729 14.639201 8.382549 10.049922 32 H 2.797387 2.360487 6.093239 3.311205 4.052526 33 H 3.241239 3.883499 7.410341 2.566107 2.075254 34 H 3.293705 2.292896 6.379515 3.357322 2.058593 35 H 4.400840 4.958017 6.931449 2.533731 5.181285 36 H 4.822370 3.916907 5.456276 3.126036 5.120311 37 H 3.893453 4.630883 7.088351 3.855178 5.911134 38 H 5.144998 4.566560 6.340467 0.976652 2.465484 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973149 2.577306 2.611602 5.841861 5.044627 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781129 3.094370 5.749237 4.832964 2.128620 43 H 2.449357 6.825204 11.106871 6.073373 6.613664 44 H 7.958102 6.127102 6.627606 4.578431 3.128764 45 H 4.435178 8.713840 12.651424 6.959243 8.009440 46 H 4.893487 7.393798 10.047826 3.847150 5.987913 47 H 6.780615 10.862495 14.484507 8.413459 9.693105 48 H 7.109490 9.856948 12.292999 6.111530 8.124779 6 7 8 9 10 6 N 0.000000 7 N 5.117231 0.000000 8 N 6.985532 2.255300 0.000000 9 N 7.603009 10.709927 12.826063 0.000000 10 C 3.191369 2.945079 4.383168 10.308525 0.000000 11 C 2.483722 4.438946 5.825919 10.025459 1.556547 12 C 3.572403 2.419651 3.596792 10.386180 1.549796 13 C 4.631535 3.311429 4.126008 11.733784 1.531782 14 C 3.005303 5.365027 6.865306 10.069530 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152562 4.298467 12.859295 2.570149 17 C 5.440897 3.591821 4.417919 12.085272 2.544956 18 C 1.375835 5.982762 7.794056 6.859192 4.382543 19 C 6.832318 5.042353 4.745361 14.146962 3.860726 20 C 6.783245 4.579115 4.853197 13.434526 3.840059 21 C 6.065880 2.199277 1.324150 12.361881 3.507354 22 C 2.314976 6.420954 7.943368 7.767966 4.753131 23 C 7.360892 5.196007 4.986925 14.384486 4.326827 24 C 2.449016 6.709730 8.678887 5.391732 5.485046 25 C 6.431122 1.323528 1.353623 11.833885 4.039405 26 C 3.734803 7.910134 9.799659 4.832235 6.781907 27 C 2.828083 6.496542 8.632794 4.832435 5.530928 28 C 4.870235 8.772300 10.743633 3.509834 7.876985 29 C 4.212192 7.516794 9.686735 3.509829 6.824544 30 C 5.063536 8.598989 10.694546 2.592084 7.898117 31 C 6.457915 9.733725 11.846648 1.163544 9.214370 32 H 3.327944 4.925373 5.933724 10.930036 2.141516 33 H 2.999940 2.717626 4.208999 9.419680 2.165626 34 H 4.023494 3.298860 3.917513 11.049558 2.202773 35 H 2.764491 5.292401 7.051510 9.268936 2.819166 36 H 4.039543 5.460256 6.747601 11.021707 2.763188 37 H 3.252046 6.374520 7.830235 10.137612 3.497063 38 H 3.752550 1.945064 4.033506 9.615976 1.929757 39 H 5.199207 3.495498 4.751169 11.358109 2.709281 40 H 7.576727 5.867557 5.275047 15.005654 4.724238 41 H 7.518902 5.168303 5.456350 13.820849 4.711611 42 H 6.403623 3.227065 2.154215 12.974295 3.908380 43 H 3.358867 7.255837 8.682857 7.738112 5.766222 44 H 7.142458 2.102567 2.149697 12.020907 4.873414 45 H 4.093901 8.330839 10.071981 5.636193 7.082144 46 H 2.452422 5.729057 7.918319 5.653347 4.739111 47 H 5.836994 9.733512 11.646490 3.491131 8.862303 48 H 4.845979 7.645676 9.864890 3.491060 7.149298 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827330 4.486851 17 C 3.561089 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404536 5.861327 4.277684 2.217232 19 C 4.445654 4.370776 2.449864 4.851231 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402196 5.991631 5.401266 22 C 3.912913 4.504052 6.154579 4.781115 2.437224 23 C 5.074385 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528339 6.982781 5.318057 3.578055 25 C 5.570263 3.465740 4.006579 6.469777 6.135908 26 C 6.154002 6.680766 8.288424 6.583134 4.722119 27 C 5.200808 5.764081 6.971612 5.365810 4.115872 28 C 7.344289 7.807693 9.382833 7.655799 5.970287 29 C 6.562425 7.036289 8.237078 6.632520 5.501387 30 C 7.522431 7.965380 9.363135 7.679914 6.298551 31 C 8.895588 9.288143 10.656919 8.982977 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745509 1.088790 2.860911 4.219360 3.077375 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235402 2.686582 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615205 4.907570 40 H 5.161664 5.049980 3.426969 5.635903 6.479560 41 H 5.624138 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711732 6.238518 5.568643 43 H 4.949647 5.364383 7.153402 5.830684 3.498193 44 H 6.419480 4.448488 4.798627 7.183241 6.978316 45 H 6.339654 6.867411 8.570090 6.883471 4.849139 46 H 4.547187 5.149498 6.111802 4.616006 3.709176 47 H 8.285586 8.719493 10.374912 8.627770 6.868242 48 H 7.027736 7.464027 8.476794 6.967907 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440341 4.090200 6.840830 4.147686 4.709700 22 C 6.648722 7.243271 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881123 7.709850 1.467735 9.232571 9.085672 25 C 4.603362 4.080356 7.279758 5.198597 4.728407 26 C 9.106824 9.076656 2.508191 10.473584 10.449521 27 C 8.053802 7.461031 2.478592 9.350834 8.835709 28 C 10.293228 10.057265 3.777470 11.649731 11.440159 29 C 9.370124 8.619749 3.758571 10.646884 9.980083 30 C 10.414476 9.856385 4.267149 11.731812 11.230967 31 C 11.754077 11.065235 5.695662 13.054473 12.426880 32 H 2.755094 3.857357 4.315326 3.989268 4.830677 33 H 4.123354 4.468657 3.613339 5.446781 5.718560 34 H 2.909060 4.160998 4.714473 4.188934 5.155749 35 H 4.550473 3.809572 4.075328 5.572144 4.968436 36 H 3.361568 2.986910 5.339844 4.148441 3.837468 37 H 4.552377 4.617141 4.323430 5.521536 5.573072 38 H 3.982395 2.865930 4.858595 5.029571 4.178412 39 H 3.355177 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348595 4.590970 7.110528 3.981135 5.089865 43 H 7.567555 8.279118 2.219711 8.922194 9.548597 44 H 5.484123 4.605316 7.995020 5.958826 5.139730 45 H 9.245925 9.484278 2.740923 10.618174 10.833804 46 H 7.275043 6.488332 2.666108 8.525857 7.851130 47 H 11.234541 11.094401 4.655269 12.600880 12.476677 48 H 9.697458 8.689211 4.628206 10.915628 10.012045 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711907 8.835275 0.000000 24 C 7.860887 2.536321 9.745507 0.000000 25 C 2.089868 7.649851 5.229779 8.000687 0.000000 26 C 8.956969 3.029840 11.059244 1.403627 9.169896 27 C 7.984153 3.768225 9.670123 1.403630 7.769315 28 C 10.004150 4.411477 12.148412 2.425153 10.005274 29 C 9.140114 4.951297 10.892667 2.426028 8.733924 30 C 10.089546 5.212498 12.076066 2.799648 9.809646 31 C 11.324961 6.617335 13.335413 4.228188 10.895603 32 H 4.797990 4.233724 4.857397 5.688929 5.924694 33 H 3.247191 3.775449 6.101289 4.632121 3.889984 34 H 2.645731 4.498243 5.139478 5.982680 4.132621 35 H 6.304940 4.871671 5.719045 4.864295 6.452188 36 H 5.961845 5.803168 4.322755 6.375343 6.415585 37 H 6.876252 4.697681 5.948856 5.370274 7.496910 38 H 3.670966 5.579715 5.075818 5.536899 3.128996 39 H 4.553990 7.206648 3.374994 7.310132 4.102682 40 H 4.638246 8.531008 2.164101 9.965663 5.933377 41 H 5.519555 9.390197 2.146743 9.746189 5.203556 42 H 1.080768 6.923089 4.803490 8.248561 3.149764 43 H 7.584814 1.081203 9.808188 2.945840 8.443531 44 H 3.135220 8.478631 5.778391 8.579151 1.081219 45 H 9.135748 2.738514 11.322703 2.164574 9.573153 46 H 7.326242 4.029110 8.748935 2.148172 7.002209 47 H 10.886920 5.076506 13.148644 3.409850 10.947509 48 H 9.442570 5.892866 11.027635 3.411086 8.807595 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810285 6.134509 8.076435 7.512871 8.386327 33 H 5.732462 4.912400 6.826556 6.151711 7.009363 34 H 7.025621 6.429269 8.245546 7.742184 8.564262 35 H 6.188018 4.660962 7.125901 5.841612 6.979967 36 H 7.661220 6.340472 8.715627 7.574527 8.680487 37 H 6.510324 5.573626 7.606831 6.817886 7.743635 38 H 6.875151 5.164544 7.722436 6.240648 7.449107 39 H 8.704202 6.881844 9.575611 7.946613 9.241727 40 H 11.150181 10.190955 12.375727 11.515052 12.545945 41 H 11.133139 9.364073 12.047992 10.426531 11.729439 42 H 9.279992 8.532172 10.409085 9.746063 10.623527 43 H 2.927466 4.311182 4.259348 5.312261 5.292572 44 H 9.751037 8.197425 10.478132 9.043559 10.156548 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324282 3.300744 0.000000 34 H 9.927237 2.577939 1.778457 0.000000 35 H 8.219206 3.061658 4.289976 4.727908 0.000000 36 H 9.955394 2.501116 4.743214 4.519876 1.775655 37 H 9.049471 2.483797 4.906068 4.855774 1.774296 38 H 8.614349 4.033245 2.566968 3.473979 3.487208 39 H 10.381479 4.310800 4.507703 4.621126 3.491364 40 H 13.895602 4.521076 6.125969 4.662367 6.452104 41 H 12.859543 5.808988 6.569868 6.159166 5.525983 42 H 11.906753 4.727143 3.640897 2.544184 6.712131 43 H 6.626580 5.172263 4.590871 5.263724 5.934394 44 H 11.148194 6.857776 4.779966 5.184239 7.047466 45 H 4.583063 6.842573 5.943816 7.048354 6.647890 46 H 4.597579 5.563244 4.414437 5.917116 3.817594 47 H 2.673750 8.957173 7.721322 9.091391 8.142032 48 H 2.673390 8.041727 6.638520 8.268407 6.066511 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134725 4.672884 2.394303 0.000000 40 H 4.960398 6.180211 6.006814 4.954214 0.000000 41 H 4.505683 6.274824 4.731285 2.501032 4.303223 42 H 6.195816 7.016229 4.496618 5.224577 4.234976 43 H 6.849163 5.674813 6.556684 8.261332 9.376358 44 H 7.091789 8.242652 3.647721 4.459283 6.724888 45 H 7.970225 6.712363 7.409690 9.223328 11.207300 46 H 5.513840 4.974239 4.243788 5.854375 9.416652 47 H 9.700522 8.515471 8.757897 10.637976 13.290571 48 H 7.822030 7.237414 6.325722 7.910751 11.840326 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433089 7.587727 0.000000 44 H 5.408665 4.166922 9.274831 0.000000 45 H 11.589758 9.338293 2.281070 10.236661 0.000000 46 H 8.334827 7.936874 4.777692 7.401796 4.298911 47 H 13.105129 11.247268 4.716008 11.429530 2.459397 48 H 10.352025 10.137581 6.332113 8.996930 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358088213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815519033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3346 2941. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001272 -0.000001711 -0.000001519 2 9 0.000000851 -0.000001223 0.000001039 3 9 -0.000000640 0.000000884 0.000002730 4 8 -0.000000534 0.000000729 0.000000621 5 7 0.000000320 -0.000000605 0.000002506 6 7 -0.000000002 -0.000000173 -0.000001418 7 7 -0.000000042 0.000000221 0.000002487 8 7 0.000000366 -0.000000696 0.000004166 9 7 -0.000000829 0.000001246 -0.000003443 10 6 0.000000013 -0.000000004 0.000000543 11 6 0.000000193 -0.000000172 -0.000000576 12 6 0.000000574 -0.000000849 0.000001211 13 6 -0.000000218 0.000000290 0.000001173 14 6 -0.000000372 0.000000548 -0.000001290 15 6 0.000000387 -0.000000665 -0.000001113 16 6 0.000000201 -0.000000372 0.000001383 17 6 -0.000000838 0.000001121 0.000001469 18 6 0.000000623 -0.000000714 -0.000001838 19 6 0.000000162 -0.000000192 0.000001949 20 6 -0.000000968 0.000001355 0.000002022 21 6 0.000000407 -0.000000702 0.000003123 22 6 0.000001149 -0.000001593 -0.000001857 23 6 -0.000000626 0.000000674 0.000002154 24 6 0.000000322 -0.000000269 -0.000002204 25 6 -0.000000366 0.000000295 0.000003876 26 6 0.000000623 -0.000000757 -0.000002807 27 6 -0.000000352 0.000000611 -0.000002024 28 6 0.000000305 -0.000000345 -0.000003158 29 6 -0.000000607 0.000000962 -0.000002217 30 6 -0.000000282 0.000000535 -0.000002921 31 6 -0.000000705 0.000000882 -0.000003104 32 1 0.000000565 -0.000000731 -0.000000598 33 1 0.000000573 -0.000000797 0.000000890 34 1 0.000000942 -0.000001355 0.000001109 35 1 -0.000000748 0.000001071 -0.000001322 36 1 -0.000000576 0.000000841 -0.000000891 37 1 -0.000000227 0.000000372 -0.000002100 38 1 -0.000000637 0.000000846 0.000001310 39 1 -0.000001185 0.000001622 0.000001359 40 1 0.000000450 -0.000000702 0.000002020 41 1 -0.000001486 0.000002014 0.000002296 42 1 0.000001085 -0.000001517 0.000003076 43 1 0.000001576 -0.000002117 -0.000002224 44 1 -0.000000572 0.000000696 0.000004272 45 1 0.000001082 -0.000001409 -0.000003076 46 1 -0.000000658 0.000000930 -0.000001466 47 1 0.000000592 -0.000000721 -0.000003607 48 1 -0.000001161 0.000001645 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004272 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000042 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= 1.46D-11 DEPred=-3.61D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00203 0.00321 0.00373 0.00613 Eigenvalues --- 0.00674 0.01023 0.01238 0.01489 0.01540 Eigenvalues --- 0.01820 0.01902 0.01930 0.02043 0.02063 Eigenvalues --- 0.02123 0.02130 0.02167 0.02174 0.02175 Eigenvalues --- 0.02188 0.02197 0.02203 0.02220 0.02225 Eigenvalues --- 0.02244 0.02257 0.02265 0.02294 0.02443 Eigenvalues --- 0.02479 0.02510 0.02748 0.03510 0.04071 Eigenvalues --- 0.04950 0.05167 0.05402 0.05619 0.05663 Eigenvalues --- 0.05682 0.05929 0.06608 0.06708 0.06969 Eigenvalues --- 0.07895 0.08511 0.08719 0.09193 0.12788 Eigenvalues --- 0.14375 0.15061 0.15466 0.15955 0.15990 Eigenvalues --- 0.16000 0.16002 0.16008 0.16011 0.16016 Eigenvalues --- 0.16046 0.16113 0.16167 0.16370 0.17248 Eigenvalues --- 0.17858 0.19796 0.20871 0.21839 0.22134 Eigenvalues --- 0.22514 0.22765 0.23197 0.23925 0.24171 Eigenvalues --- 0.24548 0.24728 0.24945 0.25022 0.25106 Eigenvalues --- 0.25290 0.25697 0.25879 0.26482 0.27832 Eigenvalues --- 0.28167 0.28901 0.30607 0.32146 0.32302 Eigenvalues --- 0.33056 0.33681 0.34223 0.34453 0.34467 Eigenvalues --- 0.34573 0.34641 0.34902 0.35184 0.35342 Eigenvalues --- 0.35363 0.35421 0.35481 0.35557 0.35574 Eigenvalues --- 0.35678 0.35913 0.36009 0.36148 0.36252 Eigenvalues --- 0.37303 0.40923 0.41745 0.42340 0.42557 Eigenvalues --- 0.43209 0.44696 0.45301 0.45692 0.46219 Eigenvalues --- 0.46561 0.46671 0.47247 0.47462 0.47722 Eigenvalues --- 0.49131 0.49300 0.49815 0.50124 0.52332 Eigenvalues --- 0.53157 0.54058 0.55439 0.56480 0.61434 Eigenvalues --- 0.63468 0.67194 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.74516389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55764575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 -0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 -0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 -0.00000 0.00000 0.00000 0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A72 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 0.00000 0.00000 2.08932 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 -0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85325 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00000 -0.00000 -1.01153 D11 1.06849 0.00000 0.00000 -0.00000 -0.00000 1.06849 D12 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13628 D13 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94743 D14 -2.25573 0.00000 0.00000 -0.00000 -0.00000 -2.25573 D15 -0.18793 -0.00000 0.00000 -0.00001 -0.00001 -0.18794 D16 -0.02033 0.00000 0.00000 -0.00000 -0.00000 -0.02033 D17 3.12998 0.00000 0.00000 -0.00000 -0.00000 3.12998 D18 -2.99393 0.00000 0.00000 0.00000 0.00000 -2.99393 D19 0.15638 -0.00000 0.00000 0.00000 0.00000 0.15639 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12699 -0.00000 0.00000 -0.00000 -0.00000 3.12699 D22 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D23 -3.12781 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D24 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D25 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D26 0.01765 -0.00000 0.00000 0.00000 0.00000 0.01765 D27 -3.13312 -0.00000 0.00000 0.00000 0.00000 -3.13312 D28 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93695 -0.00000 0.00000 -0.00001 -0.00001 -0.93696 D31 1.22093 0.00000 0.00000 -0.00001 -0.00001 1.22092 D32 -3.01216 -0.00000 0.00000 -0.00001 -0.00001 -3.01217 D33 -3.00763 -0.00000 0.00000 -0.00001 -0.00001 -3.00764 D34 -0.84975 0.00000 0.00000 -0.00001 -0.00001 -0.84976 D35 1.20035 -0.00000 0.00000 -0.00001 -0.00001 1.20034 D36 1.16851 0.00000 0.00000 -0.00001 -0.00001 1.16850 D37 -2.95680 0.00000 0.00000 -0.00001 -0.00001 -2.95681 D38 -0.90670 -0.00000 0.00000 -0.00001 -0.00001 -0.90671 D39 1.23610 0.00000 0.00000 0.00000 0.00000 1.23610 D40 -0.84501 0.00000 0.00000 0.00000 0.00000 -0.84501 D41 -2.95530 0.00000 0.00000 0.00000 0.00000 -2.95530 D42 -2.98987 0.00000 0.00000 -0.00000 -0.00000 -2.98987 D43 1.21221 -0.00000 0.00000 -0.00000 -0.00000 1.21221 D44 -0.89809 0.00000 0.00000 -0.00000 -0.00000 -0.89809 D45 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D46 -2.96733 0.00000 0.00000 0.00000 0.00000 -2.96733 D47 1.20556 0.00000 0.00000 0.00000 0.00000 1.20556 D48 -3.05740 0.00000 0.00000 -0.00000 -0.00000 -3.05740 D49 0.07274 0.00000 0.00000 -0.00000 -0.00000 0.07274 D50 1.15534 -0.00000 0.00000 -0.00000 -0.00000 1.15534 D51 -1.99770 -0.00000 0.00000 -0.00000 -0.00000 -1.99771 D52 -0.95619 0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.17395 0.00000 0.00000 -0.00000 -0.00000 2.17395 D54 1.11577 -0.00000 0.00000 -0.00001 -0.00001 1.11576 D55 -0.98282 -0.00000 0.00000 -0.00001 -0.00001 -0.98282 D56 -3.07505 -0.00000 0.00000 -0.00001 -0.00001 -3.07505 D57 -1.05367 0.00000 0.00000 -0.00001 -0.00001 -1.05368 D58 3.13093 0.00000 0.00000 -0.00001 -0.00001 3.13093 D59 1.03870 0.00000 0.00000 -0.00001 -0.00001 1.03870 D60 -3.12180 -0.00000 0.00000 -0.00001 -0.00001 -3.12181 D61 1.06280 -0.00000 0.00000 -0.00001 -0.00001 1.06280 D62 -1.02943 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87902 -0.00000 0.00000 -0.00002 -0.00002 1.87900 D64 -1.25157 -0.00000 0.00000 -0.00002 -0.00002 -1.25160 D65 -2.23772 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0.00000 0.00000 0.00000 3.13573 D84 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12645 0.00000 0.00000 -0.00001 -0.00001 -3.12646 D87 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96797 -0.00000 0.00000 -0.00006 -0.00006 -2.96803 D90 0.17564 -0.00000 0.00000 -0.00006 -0.00006 0.17558 D91 0.18814 -0.00000 0.00000 -0.00007 -0.00007 0.18807 D92 -2.95143 -0.00000 0.00000 -0.00007 -0.00007 -2.95150 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00001 0.00001 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.004098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632350 2.627221 2 9 0 -3.562721 -1.019412 1.751018 3 9 0 -6.953498 -0.906471 -1.481413 4 8 0 -0.769918 0.276149 -1.203104 5 7 0 -2.139471 1.986225 0.764336 6 7 0 1.556501 -1.068161 0.257566 7 7 0 -1.855732 2.696824 -0.348911 8 7 0 -3.727045 3.486199 0.631627 9 7 0 8.614140 0.926805 -1.746325 10 6 0 -1.497962 -0.215951 -0.101457 11 6 0 -0.872967 -1.582242 0.305329 12 6 0 -1.382486 0.793795 1.068563 13 6 0 -2.971772 -0.418658 -0.466350 14 6 0 -0.802238 -2.536002 -0.888556 15 6 0 0.489484 -1.405521 0.914393 16 6 0 -3.934364 -0.804123 0.467453 17 6 0 -3.417747 -0.207605 -1.772131 18 6 0 2.656137 -0.963907 1.077845 19 6 0 -5.274463 -0.974732 0.158336 20 6 0 -4.752250 -0.367593 -2.134352 21 6 0 -3.261667 2.458883 1.325470 22 6 0 2.412126 -1.233165 2.402278 23 6 0 -5.660242 -0.748770 -1.156422 24 6 0 3.943315 -0.572075 0.491428 25 6 0 -2.836601 3.584773 -0.383109 26 6 0 5.139769 -0.644719 1.221765 27 6 0 3.983340 -0.109757 -0.833275 28 6 0 6.342747 -0.258758 0.652455 29 6 0 5.180920 0.277362 -1.414459 30 6 0 6.368271 0.205806 -0.671554 31 6 0 7.606048 0.603004 -1.263895 32 1 0 -1.530796 -2.008693 1.069480 33 1 0 -0.332075 1.063935 1.199517 34 1 0 -1.766380 0.383436 2.001137 35 1 0 -0.133950 -2.135032 -1.652030 36 1 0 -1.794040 -2.674789 -1.326889 37 1 0 -0.424273 -3.510957 -0.570055 38 1 0 -0.985780 1.225734 -1.277541 39 1 0 -2.686388 0.084296 -2.517590 40 1 0 -5.988678 -1.270811 0.917930 41 1 0 -5.088625 -0.201803 -3.152064 42 1 0 -3.687871 2.036013 2.224131 43 1 0 3.095439 -1.208782 3.239828 44 1 0 -2.900939 4.328231 -1.165518 45 1 0 5.137313 -1.016667 2.241311 46 1 0 3.057971 -0.056606 -1.396718 47 1 0 7.264295 -0.319294 1.222369 48 1 0 5.204659 0.636756 -2.438291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771411 4.686015 0.000000 4 O 4.545406 4.266739 6.301802 0.000000 5 N 4.998332 3.468866 6.048630 2.944631 0.000000 6 N 2.562168 5.332842 8.687363 3.058259 4.821441 7 N 5.869579 4.597165 6.344565 2.787168 1.350844 8 N 7.094648 4.645489 5.845552 4.734476 2.188133 9 N 9.345175 12.817766 15.677450 9.422260 11.093509 10 C 3.815701 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105087 6.373536 2.395747 3.814272 12 C 3.593701 2.916657 6.358415 2.409080 1.444807 13 C 4.998475 2.372097 4.137929 2.423577 2.826796 14 C 3.952759 4.109460 6.390998 2.829873 4.997077 15 C 1.749152 4.155645 7.834980 2.982934 4.293932 16 C 5.235167 1.353516 3.594958 3.737843 3.331039 17 C 6.233378 3.618374 3.615863 2.751147 3.588947 18 C 2.536710 6.255432 9.944756 4.298641 5.639097 19 C 6.554959 2.338523 2.347892 4.869204 4.354615 20 C 7.394581 4.115330 2.358433 4.140121 4.557353 21 C 5.884144 3.517139 5.730080 4.167353 1.340747 22 C 1.712500 6.014035 10.144195 5.040060 5.810710 23 C 7.506175 3.595282 1.342758 4.996790 4.854414 24 C 3.975696 7.624123 11.079010 5.079910 6.604518 25 C 7.016469 5.126428 6.190830 3.986297 2.087577 26 C 4.702662 8.726616 12.394466 6.453865 7.753608 27 C 4.966885 8.028018 10.984955 4.783215 6.665906 28 C 6.077046 9.995185 13.481952 7.370157 8.774992 29 C 6.285577 9.388990 12.192213 5.954590 7.826589 30 C 6.759461 10.295369 13.392631 7.158298 8.809844 31 C 8.183992 11.681752 14.639201 8.382561 10.049983 32 H 2.797390 2.360485 6.093246 3.311205 4.052526 33 H 3.241208 3.883499 7.410339 2.566106 2.075254 34 H 3.293691 2.292898 6.379514 3.357321 2.058593 35 H 4.400854 4.958005 6.931429 2.533730 5.181283 36 H 4.822377 3.916889 5.456265 3.126049 5.120312 37 H 3.893472 4.630878 7.088350 3.855178 5.911134 38 H 5.144974 4.566560 6.340466 0.976652 2.465484 39 H 6.427112 4.495236 4.501501 2.331854 3.832427 40 H 6.973155 2.577306 2.611602 5.841860 5.044628 41 H 8.347284 5.199720 2.601035 4.762155 5.368721 42 H 5.781114 3.094369 5.749225 4.832960 2.128619 43 H 2.449355 6.825211 11.106873 6.073355 6.613653 44 H 7.958076 6.127105 6.627603 4.578431 3.128764 45 H 4.435178 8.713839 12.651424 6.959220 8.009394 46 H 4.893490 7.393835 10.047833 3.847199 5.988047 47 H 6.780615 10.862500 14.484503 8.413444 9.693091 48 H 7.109494 9.856985 12.293003 6.111570 8.124908 6 7 8 9 10 6 N 0.000000 7 N 5.117252 0.000000 8 N 6.985555 2.255300 0.000000 9 N 7.603009 10.709993 12.826145 0.000000 10 C 3.191379 2.945080 4.383166 10.308545 0.000000 11 C 2.483722 4.438948 5.825918 10.025458 1.556548 12 C 3.572428 2.419652 3.596792 10.386233 1.549796 13 C 4.631540 3.311430 4.126003 11.733796 1.531781 14 C 3.005295 5.365029 6.865301 10.069507 2.546800 15 C 1.297597 4.891340 6.464364 8.861670 2.529222 16 C 5.501215 4.152565 4.298465 12.859311 2.570148 17 C 5.440898 3.591817 4.417907 12.085274 2.544955 18 C 1.375836 5.982771 7.794073 6.859193 4.382548 19 C 6.832323 5.042355 4.745357 14.146974 3.860725 20 C 6.783244 4.579112 4.853184 13.434524 3.840059 21 C 6.065905 2.199277 1.324150 12.361957 3.507352 22 C 2.314976 6.420940 7.943363 7.767970 4.753125 23 C 7.360893 5.196007 4.986916 14.384489 4.326826 24 C 2.449015 6.709756 8.678921 5.391733 5.485055 25 C 6.431143 1.323528 1.353623 11.833961 4.039404 26 C 3.734808 7.910118 9.799650 4.832235 6.781904 27 C 2.828077 6.496635 8.632895 4.832436 5.530958 28 C 4.870238 8.772300 10.743642 3.509834 7.876987 29 C 4.212187 7.516892 9.686844 3.509830 6.824573 30 C 5.063536 8.599041 10.694610 2.592084 7.898134 31 C 6.457915 9.733785 11.846722 1.163544 9.214388 32 H 3.327943 4.925374 5.933723 10.930033 2.141517 33 H 2.999971 2.717625 4.209000 9.419743 2.165626 34 H 4.023520 3.298860 3.917513 11.049612 2.202774 35 H 2.764488 5.292399 7.051501 9.268917 2.819162 36 H 4.039539 5.460263 6.747597 11.021688 2.763192 37 H 3.252026 6.374522 7.830232 10.137567 3.497064 38 H 3.752559 1.945065 4.033505 9.616007 1.929757 39 H 5.199207 3.495492 4.751156 11.358108 2.709282 40 H 7.576732 5.867560 5.275045 15.005668 4.724237 41 H 7.518900 5.168298 5.456334 13.820841 4.711610 42 H 6.403648 3.227065 2.154215 12.974372 3.908376 43 H 3.358867 7.255819 8.682848 7.738121 5.766214 44 H 7.142477 2.102568 2.149697 12.020985 4.873414 45 H 4.093912 8.330783 10.071928 5.636191 7.082131 46 H 2.452410 5.729202 7.918465 5.653348 4.739158 47 H 5.836999 9.733488 11.646472 3.491130 8.862298 48 H 4.845972 7.645816 9.865042 3.491061 7.149337 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060765 0.000000 15 C 1.502818 2.892236 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395404 3.827320 4.486854 17 C 3.561091 3.635193 1.395888 3.611513 4.890692 18 C 3.665200 4.404552 5.861330 4.277682 2.217233 19 C 4.445653 4.370775 2.449864 4.851221 5.829260 20 C 4.740912 4.791950 2.440275 4.675105 6.152066 21 C 4.803880 2.523855 3.402191 5.991626 5.401272 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074386 5.062534 2.795182 5.183258 6.522172 24 C 4.924596 5.528368 6.982787 5.318048 3.578056 25 C 5.570264 3.465740 4.006577 6.469775 6.135909 26 C 6.154007 6.680764 8.288422 6.583149 4.722123 27 C 5.200802 5.764155 6.971631 5.365768 4.115868 28 C 7.344293 7.807704 9.382833 7.655805 5.970290 29 C 6.562420 7.036363 8.237096 6.632479 5.501384 30 C 7.522430 7.965424 9.363145 7.679896 6.298551 31 C 8.895587 9.288192 10.656930 8.982957 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745512 1.088790 2.860911 4.219361 3.077386 35 H 2.164019 4.187898 3.522075 1.090998 2.739960 36 H 2.169371 4.235403 2.686579 1.093192 3.442218 37 H 2.165079 4.704692 4.007845 1.093086 2.733386 38 H 3.225357 2.418294 2.703002 3.786245 3.728871 39 H 3.746293 3.881242 2.131196 3.615209 4.907568 40 H 5.161663 5.049979 3.426969 5.635891 6.479564 41 H 5.624140 5.704417 3.426537 5.380063 7.007161 42 H 4.969632 2.862384 3.711723 6.238511 5.568650 43 H 4.949647 5.364375 7.153398 5.830690 3.498193 44 H 6.419481 4.448489 4.798625 7.183241 6.978316 45 H 6.339667 6.867379 8.570082 6.883510 4.849148 46 H 4.547175 5.149607 6.111830 4.615934 3.709168 47 H 8.285592 8.719487 10.374908 8.627789 6.868246 48 H 7.027727 7.464125 8.476820 6.967846 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620635 6.751771 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440338 4.090190 6.840849 4.147681 4.709689 22 C 6.648726 7.243265 1.373378 8.011598 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881132 7.709849 1.467735 9.232579 9.085670 25 C 4.603362 4.080348 7.279769 5.198597 4.728399 26 C 9.106826 9.076649 2.508191 10.473586 10.449515 27 C 8.053823 7.461039 2.478592 9.350849 8.835712 28 C 10.293233 10.057259 3.777471 11.649735 11.440152 29 C 9.370145 8.619756 3.758572 10.646899 9.980085 30 C 10.414489 9.856385 4.267150 11.731822 11.230964 31 C 11.754092 11.065236 5.695663 13.054484 12.426878 32 H 2.755098 3.857364 4.315327 3.989273 4.830685 33 H 4.123354 4.468655 3.613358 5.446780 5.718558 34 H 2.909060 4.160996 4.714495 4.188934 5.155747 35 H 4.550458 3.809557 4.075332 5.572126 4.968417 36 H 3.361553 2.986915 5.339844 4.148425 3.837467 37 H 4.552374 4.617143 4.323420 5.521533 5.573074 38 H 3.982395 2.865927 4.858593 5.029571 4.178410 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869952 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348589 4.590958 7.110550 3.981126 5.089852 43 H 7.567558 8.279111 2.219712 8.922198 9.548593 44 H 5.484124 4.605309 7.995029 5.958827 5.139723 45 H 9.245921 9.484269 2.740926 10.618174 10.833798 46 H 7.275071 6.488348 2.666107 8.525878 7.851138 47 H 11.234541 11.094391 4.655269 12.600881 12.476668 48 H 9.697485 8.689223 4.628206 10.915647 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711898 8.835276 0.000000 24 C 7.860923 2.536322 9.745509 0.000000 25 C 2.089868 7.649839 5.229775 8.000716 0.000000 26 C 8.956966 3.029838 11.059242 1.403627 9.169880 27 C 7.984248 3.768231 9.670131 1.403630 7.769414 28 C 10.004164 4.411477 12.148411 2.425153 10.005276 29 C 9.140215 4.951303 10.892674 2.426029 8.734031 30 C 10.089607 5.212501 12.076069 2.799650 9.809704 31 C 11.325032 6.617339 13.335415 4.228189 10.895672 32 H 4.797988 4.233725 4.857404 5.688928 5.924694 33 H 3.247192 3.775439 6.101288 4.632157 3.889984 34 H 2.645731 4.498247 5.139477 5.982712 4.132621 35 H 6.304933 4.871682 5.719026 4.864293 6.452182 36 H 5.961839 5.803171 4.322746 6.375337 6.415587 37 H 6.876250 4.697687 5.948855 5.370252 7.496910 38 H 3.670965 5.579696 5.075818 5.536908 3.128995 39 H 4.553979 7.206639 3.374994 7.310128 4.102672 40 H 4.638243 8.531015 2.164101 9.965673 5.933379 41 H 5.519542 9.390191 2.146743 9.746183 5.203545 42 H 1.080768 6.923093 4.803478 8.248599 3.149764 43 H 7.584809 1.081203 9.808189 2.945843 8.443514 44 H 3.135220 8.478617 5.778388 8.579177 1.081219 45 H 9.135704 2.738508 11.322701 2.164575 9.573094 46 H 7.326378 4.029117 8.748947 2.148171 7.002358 47 H 10.886908 5.076504 13.148641 3.409850 10.947483 48 H 9.442707 5.892873 11.027645 3.411087 8.807748 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732458 4.912494 6.826568 6.151803 7.009417 34 H 7.025626 6.429340 8.245562 7.742257 8.564309 35 H 6.188040 4.660920 7.125915 5.841570 6.979953 36 H 7.661235 6.340438 8.715635 7.574492 8.680473 37 H 6.510338 5.573553 7.606831 6.817813 7.743597 38 H 6.875134 5.164597 7.722428 6.240701 7.449130 39 H 8.704193 6.881848 9.575601 7.946616 9.241724 40 H 11.150186 10.190972 12.375733 11.515069 12.545958 41 H 11.133131 9.364070 12.047982 10.426526 11.729431 42 H 9.279994 8.532264 10.409103 9.746160 10.623589 43 H 2.927462 4.311193 4.259349 5.312273 5.292580 44 H 9.751017 8.197525 10.478130 9.043669 10.156606 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324341 3.300740 0.000000 34 H 9.927289 2.577938 1.778456 0.000000 35 H 8.219189 3.061659 4.289984 4.727910 0.000000 36 H 9.955378 2.501113 4.743219 4.519874 1.775655 37 H 9.049428 2.483800 4.906070 4.855777 1.774296 38 H 8.614377 4.033245 2.566968 3.473979 3.487206 39 H 10.381476 4.310808 4.507701 4.621125 3.491354 40 H 13.895616 4.521079 6.125969 4.662367 6.452086 41 H 12.859535 5.808997 6.569865 6.159164 5.525965 42 H 11.906823 4.727138 3.640897 2.544182 6.712122 43 H 6.626589 5.172264 4.590857 5.263725 5.934405 44 H 11.148263 6.857777 4.779966 5.184239 7.047460 45 H 4.583062 6.842585 5.943773 7.048330 6.647937 46 H 4.597579 5.563233 4.414573 5.917214 3.817513 47 H 2.673750 8.957179 7.721313 9.091392 8.142058 48 H 2.673390 8.041717 6.638640 8.268499 6.066446 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822040 0.000000 39 H 3.134741 4.672890 2.394299 0.000000 40 H 4.960379 6.180207 6.006814 4.954214 0.000000 41 H 4.505687 6.274827 4.731283 2.501031 4.303223 42 H 6.195804 7.016225 4.496615 5.224566 4.234969 43 H 6.849166 5.674820 6.556663 8.261322 9.376366 44 H 7.091794 8.242652 3.647721 4.459273 6.724891 45 H 7.970262 6.712414 7.409652 9.223316 11.207302 46 H 5.513780 4.974127 4.243880 5.854388 9.416674 47 H 9.700541 8.515490 8.757876 10.637963 13.290574 48 H 7.821977 7.237313 6.325802 7.910760 11.840347 41 42 43 44 45 41 H 0.000000 42 H 5.989441 0.000000 43 H 10.433082 7.587728 0.000000 44 H 5.408654 4.166922 9.274812 0.000000 45 H 11.589751 9.338255 2.281051 10.236596 0.000000 46 H 8.334828 7.937000 4.777706 7.401949 4.298911 47 H 13.105117 11.247263 4.716003 11.429500 2.459395 48 H 10.352022 10.137710 6.332128 8.997091 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351855848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809286683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1657 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1402. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1479 402. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001052 -0.000001682 -0.000001681 2 9 0.000000752 -0.000001257 0.000000975 3 9 -0.000000662 0.000000864 0.000002763 4 8 -0.000000408 0.000000766 0.000000368 5 7 0.000000576 -0.000000694 0.000002373 6 7 0.000000440 0.000000034 -0.000001422 7 7 -0.000000131 0.000000156 0.000002488 8 7 0.000000380 -0.000000452 0.000003841 9 7 -0.000000793 0.000001290 -0.000003489 10 6 0.000000138 -0.000000161 0.000000789 11 6 0.000000078 0.000000049 -0.000000617 12 6 0.000000589 -0.000000581 0.000001254 13 6 -0.000000219 0.000000318 0.000000842 14 6 -0.000000382 0.000000328 -0.000001366 15 6 0.000000476 -0.000000790 -0.000000625 16 6 -0.000000056 -0.000000469 0.000001709 17 6 -0.000000942 0.000001079 0.000001378 18 6 0.000000109 -0.000000874 -0.000002040 19 6 0.000000287 -0.000000176 0.000002015 20 6 -0.000001155 0.000001303 0.000002173 21 6 0.000000592 -0.000000986 0.000003230 22 6 0.000001319 -0.000001572 -0.000001812 23 6 -0.000000415 0.000000783 0.000001918 24 6 0.000000382 -0.000000211 -0.000002158 25 6 -0.000000516 0.000000312 0.000004134 26 6 0.000000846 -0.000000764 -0.000002784 27 6 -0.000000448 0.000000710 -0.000002299 28 6 0.000000239 -0.000000463 -0.000002960 29 6 -0.000000672 0.000000960 -0.000002098 30 6 -0.000000225 0.000000590 -0.000003049 31 6 -0.000000822 0.000000821 -0.000003007 32 1 0.000000579 -0.000000730 -0.000000594 33 1 0.000000514 -0.000000769 0.000000895 34 1 0.000000936 -0.000001466 0.000001085 35 1 -0.000000681 0.000001136 -0.000001334 36 1 -0.000000573 0.000000877 -0.000000869 37 1 -0.000000268 0.000000418 -0.000002066 38 1 -0.000000630 0.000000886 0.000001337 39 1 -0.000001127 0.000001587 0.000001430 40 1 0.000000432 -0.000000705 0.000002033 41 1 -0.000001500 0.000002009 0.000002287 42 1 0.000000964 -0.000001449 0.000003184 43 1 0.000001626 -0.000002110 -0.000002281 44 1 -0.000000536 0.000000665 0.000004250 45 1 0.000001045 -0.000001469 -0.000003094 46 1 -0.000000598 0.000000949 -0.000001417 47 1 0.000000604 -0.000000746 -0.000003616 48 1 -0.000001195 0.000001688 -0.000002074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004250 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000077 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= -1.27D-11 DEPred=-2.00D-11 R= 6.35D-01 Trust test= 6.35D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00160 0.00244 0.00300 0.00342 0.00617 Eigenvalues --- 0.00673 0.01015 0.01255 0.01497 0.01538 Eigenvalues --- 0.01818 0.01903 0.01932 0.02046 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02174 0.02179 Eigenvalues --- 0.02187 0.02197 0.02203 0.02221 0.02225 Eigenvalues --- 0.02244 0.02257 0.02266 0.02296 0.02440 Eigenvalues --- 0.02474 0.02510 0.02753 0.03567 0.04056 Eigenvalues --- 0.04947 0.05101 0.05419 0.05616 0.05662 Eigenvalues --- 0.05682 0.05934 0.06599 0.06704 0.06950 Eigenvalues --- 0.07864 0.08524 0.08714 0.09201 0.12742 Eigenvalues --- 0.14169 0.15034 0.15533 0.15962 0.15990 Eigenvalues --- 0.16001 0.16003 0.16009 0.16011 0.16019 Eigenvalues --- 0.16060 0.16109 0.16178 0.16364 0.17263 Eigenvalues --- 0.17848 0.19693 0.21005 0.21898 0.22133 Eigenvalues --- 0.22540 0.22761 0.23025 0.23856 0.24187 Eigenvalues --- 0.24490 0.24755 0.24942 0.25026 0.25114 Eigenvalues --- 0.25310 0.25701 0.25873 0.26429 0.27819 Eigenvalues --- 0.28112 0.28909 0.30591 0.32200 0.32313 Eigenvalues --- 0.33038 0.33698 0.34222 0.34453 0.34464 Eigenvalues --- 0.34552 0.34644 0.34915 0.35129 0.35343 Eigenvalues --- 0.35366 0.35418 0.35479 0.35557 0.35575 Eigenvalues --- 0.35680 0.35920 0.36016 0.36141 0.36239 Eigenvalues --- 0.37299 0.40905 0.41764 0.42289 0.42479 Eigenvalues --- 0.43229 0.44866 0.45371 0.45688 0.46180 Eigenvalues --- 0.46558 0.46772 0.47270 0.47471 0.47712 Eigenvalues --- 0.49158 0.49311 0.49812 0.50157 0.52313 Eigenvalues --- 0.52982 0.53927 0.55202 0.56460 0.61440 Eigenvalues --- 0.63460 0.67029 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.43523118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60012356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12340 -0.00000 0.00000 -0.00000 -0.00000 2.12340 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.259571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632387 2.627218 2 9 0 -3.562713 -1.019380 1.751034 3 9 0 -6.953512 -0.906459 -1.481373 4 8 0 -0.769920 0.276115 -1.203130 5 7 0 -2.139442 1.986227 0.764301 6 7 0 1.556493 -1.068167 0.257569 7 7 0 -1.855710 2.696808 -0.348960 8 7 0 -3.727002 3.486217 0.631590 9 7 0 8.614118 0.926883 -1.746291 10 6 0 -1.497959 -0.215966 -0.101469 11 6 0 -0.872973 -1.582254 0.305331 12 6 0 -1.382465 0.793795 1.068536 13 6 0 -2.971774 -0.418666 -0.466348 14 6 0 -0.802248 -2.536029 -0.888543 15 6 0 0.489479 -1.405537 0.914394 16 6 0 -3.934363 -0.804108 0.467469 17 6 0 -3.417757 -0.207630 -1.772130 18 6 0 2.656130 -0.963923 1.077846 19 6 0 -5.274465 -0.974709 0.158365 20 6 0 -4.752265 -0.367613 -2.134337 21 6 0 -3.261627 2.458906 1.325442 22 6 0 2.412124 -1.233198 2.402277 23 6 0 -5.660252 -0.748765 -1.156395 24 6 0 3.943307 -0.572075 0.491434 25 6 0 -2.836570 3.584767 -0.383158 26 6 0 5.139770 -0.644789 1.221747 27 6 0 3.983317 -0.109673 -0.833240 28 6 0 6.342745 -0.258808 0.652445 29 6 0 5.180895 0.277467 -1.414417 30 6 0 6.368256 0.205844 -0.671534 31 6 0 7.606030 0.603063 -1.263867 32 1 0 -1.530805 -2.008694 1.069486 33 1 0 -0.332051 1.063928 1.199478 34 1 0 -1.766355 0.383450 2.001118 35 1 0 -0.133951 -2.135075 -1.652017 36 1 0 -1.794049 -2.674808 -1.326881 37 1 0 -0.424297 -3.510985 -0.570029 38 1 0 -0.985776 1.225700 -1.277577 39 1 0 -2.686400 0.084251 -2.517598 40 1 0 -5.988678 -1.270770 0.917968 41 1 0 -5.088646 -0.201836 -3.152051 42 1 0 -3.687825 2.036054 2.224114 43 1 0 3.095440 -1.208820 3.239824 44 1 0 -2.900909 4.328214 -1.165577 45 1 0 5.137323 -1.016808 2.241268 46 1 0 3.057941 -0.056470 -1.396666 47 1 0 7.264301 -0.319398 1.222340 48 1 0 5.204624 0.636928 -2.438225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545428 4.266741 6.301802 0.000000 5 N 4.998355 3.468863 6.048633 2.944633 0.000000 6 N 2.562168 5.332831 8.687362 3.058256 4.821415 7 N 5.869607 4.597161 6.344564 2.787168 1.350844 8 N 7.094669 4.645487 5.845561 4.734479 2.188133 9 N 9.345172 12.817739 15.677450 9.422245 11.093437 10 C 3.815714 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593723 2.916656 6.358417 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952747 4.109472 6.391009 2.829869 4.997078 15 C 1.749150 4.155639 7.834979 2.982943 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255419 9.944754 4.298647 5.639079 19 C 6.554955 2.338523 2.347892 4.869204 4.354615 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884162 3.517137 5.730088 4.167356 1.340747 22 C 1.712500 6.014026 10.144192 5.040078 5.810716 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079909 6.604484 25 C 7.016495 5.126424 6.190832 3.986298 2.087577 26 C 4.702662 8.726607 12.394467 6.453877 7.753608 27 C 4.966882 8.027989 10.984952 4.783191 6.665817 28 C 6.077045 9.995172 13.481954 7.370163 8.774975 29 C 6.285574 9.388960 12.192211 5.954565 7.826494 30 C 6.759458 10.295346 13.392631 7.158288 8.809785 31 C 8.183989 11.681727 14.639202 8.382548 10.049917 32 H 2.797387 2.360487 6.093239 3.311205 4.052527 33 H 3.241240 3.883499 7.410340 2.566107 2.075254 34 H 3.293705 2.292896 6.379515 3.357322 2.058593 35 H 4.400839 4.958017 6.931452 2.533730 5.181285 36 H 4.822369 3.916909 5.456279 3.126036 5.120311 37 H 3.893452 4.630884 7.088353 3.855178 5.911134 38 H 5.144999 4.566560 6.340466 0.976652 2.465484 39 H 6.427120 4.495236 4.501501 2.331852 3.832433 40 H 6.973148 2.577306 2.611602 5.841861 5.044627 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781128 3.094371 5.749237 4.832965 2.128620 43 H 2.449357 6.825202 11.106870 6.073375 6.613663 44 H 7.958103 6.127101 6.627603 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959241 8.009429 46 H 4.893487 7.393799 10.047828 3.847153 5.987920 47 H 6.780615 10.862491 14.484506 8.413457 9.693095 48 H 7.109491 9.856948 12.293001 6.111532 8.124782 6 7 8 9 10 6 N 0.000000 7 N 5.117230 0.000000 8 N 6.985530 2.255300 0.000000 9 N 7.603009 10.709924 12.826058 0.000000 10 C 3.191369 2.945079 4.383168 10.308523 0.000000 11 C 2.483722 4.438946 5.825919 10.025459 1.556547 12 C 3.572401 2.419651 3.596792 10.386176 1.549796 13 C 4.631535 3.311429 4.126008 11.733783 1.531782 14 C 3.005304 5.365027 6.865307 10.069530 2.546801 15 C 1.297597 4.891340 6.464359 8.861670 2.529223 16 C 5.501208 4.152561 4.298467 12.859294 2.570149 17 C 5.440898 3.591820 4.417919 12.085273 2.544956 18 C 1.375835 5.982761 7.794054 6.859192 4.382543 19 C 6.832318 5.042351 4.745360 14.146961 3.860726 20 C 6.783246 4.579114 4.853197 13.434526 3.840059 21 C 6.065878 2.199277 1.324150 12.361875 3.507355 22 C 2.314976 6.420954 7.943367 7.767966 4.753131 23 C 7.360892 5.196005 4.986924 14.384486 4.326827 24 C 2.449016 6.709728 8.678884 5.391732 5.485045 25 C 6.431121 1.323528 1.353623 11.833881 4.039405 26 C 3.734804 7.910128 9.799650 4.832235 6.781905 27 C 2.828082 6.496545 8.632796 4.832435 5.530929 28 C 4.870235 8.772294 10.743624 3.509834 7.876983 29 C 4.212191 7.516796 9.686736 3.509829 6.824544 30 C 5.063536 8.598987 10.694542 2.592084 7.898116 31 C 6.457915 9.733722 11.846643 1.163544 9.214368 32 H 3.327944 4.925373 5.933724 10.930035 2.141516 33 H 2.999937 2.717626 4.209000 9.419675 2.165626 34 H 4.023491 3.298860 3.917513 11.049553 2.202773 35 H 2.764491 5.292401 7.051510 9.268937 2.819166 36 H 4.039544 5.460256 6.747603 11.021707 2.763188 37 H 3.252047 6.374520 7.830235 10.137614 3.497063 38 H 3.752550 1.945064 4.033506 9.615974 1.929756 39 H 5.199208 3.495497 4.751169 11.358110 2.709281 40 H 7.576727 5.867555 5.275046 15.005653 4.724238 41 H 7.518903 5.168301 5.456349 13.820851 4.711611 42 H 6.403620 3.227065 2.154215 12.974289 3.908381 43 H 3.358867 7.255838 8.682856 7.738112 5.766222 44 H 7.142458 2.102567 2.149697 12.020904 4.873414 45 H 4.093903 8.330830 10.071969 5.636193 7.082141 46 H 2.452421 5.729065 7.918327 5.653347 4.739113 47 H 5.836995 9.733503 11.646478 3.491131 8.862301 48 H 4.845978 7.645681 9.864895 3.491060 7.149299 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827331 4.486851 17 C 3.561090 3.635195 1.395888 3.611517 4.890694 18 C 3.665199 4.404533 5.861327 4.277685 2.217232 19 C 4.445654 4.370776 2.449864 4.851233 5.829257 20 C 4.740911 4.791953 2.440275 4.675111 6.152067 21 C 4.803881 2.523855 3.402197 5.991631 5.401265 22 C 3.912913 4.504051 6.154579 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183268 6.522171 24 C 4.924596 5.528336 6.982781 5.318058 3.578056 25 C 5.570263 3.465740 4.006578 6.469777 6.135908 26 C 6.154002 6.680760 8.288423 6.583137 4.722120 27 C 5.200807 5.764081 6.971613 5.365808 4.115872 28 C 7.344289 7.807687 9.382831 7.655802 5.970287 29 C 6.562425 7.036288 8.237078 6.632519 5.501387 30 C 7.522431 7.965376 9.363134 7.679915 6.298551 31 C 8.895588 9.288139 10.656918 8.982978 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745509 1.088790 2.860911 4.219360 3.077373 35 H 2.164018 4.187896 3.522089 1.090998 2.739956 36 H 2.169371 4.235402 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733388 38 H 3.225357 2.418294 2.703002 3.786243 3.728877 39 H 3.746290 3.881244 2.131195 3.615206 4.907571 40 H 5.161665 5.049979 3.426969 5.635905 6.479559 41 H 5.624139 5.704420 3.426537 5.380068 7.007164 42 H 4.969635 2.862385 3.711733 6.238520 5.568642 43 H 4.949647 5.364382 7.153401 5.830684 3.498193 44 H 6.419480 4.448488 4.798626 7.183241 6.978317 45 H 6.339656 6.867403 8.570088 6.883476 4.849140 46 H 4.547186 5.149503 6.111804 4.616000 3.709175 47 H 8.285587 8.719485 10.374910 8.627775 6.868242 48 H 7.027735 7.464028 8.476796 6.967903 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440341 4.090200 6.840827 4.147686 4.709700 22 C 6.648721 7.243271 1.373378 8.011592 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881122 7.709851 1.467735 9.232571 9.085672 25 C 4.603361 4.080355 7.279757 5.198596 4.728406 26 C 9.106822 9.076656 2.508191 10.473582 10.449521 27 C 8.053803 7.461033 2.478592 9.350834 8.835710 28 C 10.293226 10.057265 3.777470 11.649730 11.440159 29 C 9.370124 8.619751 3.758571 10.646884 9.980084 30 C 10.414475 9.856385 4.267149 11.731811 11.230968 31 C 11.754076 11.065235 5.695662 13.054472 12.426881 32 H 2.755094 3.857357 4.315326 3.989268 4.830677 33 H 4.123354 4.468657 3.613336 5.446781 5.718560 34 H 2.909060 4.160998 4.714470 4.188934 5.155748 35 H 4.550475 3.809574 4.075329 5.572146 4.968438 36 H 3.361570 2.986911 5.339845 4.148444 3.837470 37 H 4.552378 4.617142 4.323431 5.521538 5.573074 38 H 3.982394 2.865929 4.858595 5.029571 4.178411 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348596 4.590971 7.110524 3.981135 5.089867 43 H 7.567554 8.279119 2.219711 8.922192 9.548598 44 H 5.484121 4.605314 7.995020 5.958824 5.139728 45 H 9.245922 9.484277 2.740924 10.618172 10.833804 46 H 7.275044 6.488335 2.666108 8.525859 7.851132 47 H 11.234538 11.094400 4.655269 12.600878 12.476677 48 H 9.697459 8.689212 4.628206 10.915629 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711907 8.835275 0.000000 24 C 7.860883 2.536321 9.745507 0.000000 25 C 2.089868 7.649850 5.229777 8.000686 0.000000 26 C 8.956961 3.029840 11.059243 1.403627 9.169889 27 C 7.984154 3.768226 9.670124 1.403630 7.769319 28 C 10.004142 4.411477 12.148412 2.425153 10.005266 29 C 9.140114 4.951298 10.892668 2.426028 8.733926 30 C 10.089541 5.212498 12.076067 2.799648 9.809643 31 C 11.324956 6.617335 13.335413 4.228188 10.895599 32 H 4.797990 4.233723 4.857397 5.688929 5.924694 33 H 3.247191 3.775448 6.101289 4.632118 3.889984 34 H 2.645731 4.498240 5.139478 5.982676 4.132621 35 H 6.304940 4.871671 5.719048 4.864296 6.452188 36 H 5.961847 5.803168 4.322758 6.375344 6.415585 37 H 6.876252 4.697681 5.948858 5.370275 7.496911 38 H 3.670967 5.579716 5.075818 5.536899 3.128996 39 H 4.553990 7.206649 3.374994 7.310134 4.102682 40 H 4.638245 8.531006 2.164101 9.965662 5.933376 41 H 5.519555 9.390198 2.146743 9.746190 5.203554 42 H 1.080768 6.923086 4.803491 8.248556 3.149764 43 H 7.584812 1.081203 9.808188 2.945840 8.443531 44 H 3.135220 8.478632 5.778388 8.579149 1.081218 45 H 9.135736 2.738513 11.322702 2.164574 9.573142 46 H 7.326249 4.029111 8.748937 2.148172 7.002218 47 H 10.886908 5.076505 13.148643 3.409850 10.947498 48 H 9.442573 5.892867 11.027637 3.411086 8.807601 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810286 6.134508 8.076435 7.512870 8.386328 33 H 5.732454 4.912401 6.826549 6.151710 7.009358 34 H 7.025615 6.429268 8.245539 7.742183 8.564258 35 H 6.188021 4.660960 7.125904 5.841610 6.979967 36 H 7.661223 6.340470 8.715630 7.574526 8.680488 37 H 6.510329 5.573623 7.606836 6.817884 7.743636 38 H 6.875148 5.164547 7.722433 6.240650 7.449106 39 H 8.704203 6.881846 9.575611 7.946615 9.241728 40 H 11.150179 10.190955 12.375725 11.515052 12.545945 41 H 11.133140 9.364075 12.047993 10.426533 11.729440 42 H 9.279983 8.532173 10.409076 9.746062 10.623521 43 H 2.927465 4.311184 4.259348 5.312262 5.292572 44 H 9.751030 8.197429 10.478125 9.043563 10.156546 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324277 3.300745 0.000000 34 H 9.927233 2.577940 1.778457 0.000000 35 H 8.219207 3.061658 4.289975 4.727907 0.000000 36 H 9.955395 2.501116 4.743214 4.519877 1.775655 37 H 9.049472 2.483797 4.906067 4.855774 1.774296 38 H 8.614348 4.033245 2.566968 3.473979 3.487208 39 H 10.381480 4.310800 4.507703 4.621125 3.491366 40 H 13.895601 4.521076 6.125969 4.662367 6.452106 41 H 12.859545 5.808988 6.569868 6.159166 5.525985 42 H 11.906747 4.727143 3.640896 2.544184 6.712132 43 H 6.626581 5.172263 4.590870 5.263722 5.934394 44 H 11.148191 6.857776 4.779966 5.184239 7.047466 45 H 4.583063 6.842575 5.943806 7.048345 6.647895 46 H 4.597579 5.563243 4.414442 5.917119 3.817588 47 H 2.673750 8.957174 7.721313 9.091383 8.142036 48 H 2.673390 8.041725 6.638522 8.268408 6.066507 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134725 4.672885 2.394302 0.000000 40 H 4.960401 6.180213 6.006813 4.954214 0.000000 41 H 4.505685 6.274827 4.731285 2.501032 4.303223 42 H 6.195819 7.016230 4.496618 5.224578 4.234976 43 H 6.849163 5.674813 6.556686 8.261333 9.376356 44 H 7.091789 8.242652 3.647721 4.459282 6.724886 45 H 7.970230 6.712371 7.409686 9.223328 11.207297 46 H 5.513835 4.974232 4.243794 5.854378 9.416654 47 H 9.700526 8.515478 8.757893 10.637976 13.290568 48 H 7.822027 7.237409 6.325726 7.910753 11.840327 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433089 7.587724 0.000000 44 H 5.408662 4.166922 9.274832 0.000000 45 H 11.589758 9.338280 2.281067 10.236650 0.000000 46 H 8.334830 7.936879 4.777694 7.401807 4.298911 47 H 13.105130 11.247256 4.716006 11.429520 2.459397 48 H 10.352028 10.137583 6.332115 8.996937 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358870804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816301654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001295 -0.000001718 -0.000001349 2 9 0.000000877 -0.000001241 0.000001122 3 9 -0.000000592 0.000000889 0.000002739 4 8 -0.000000569 0.000000749 0.000000675 5 7 0.000000266 -0.000000533 0.000002387 6 7 0.000000063 -0.000000161 -0.000001453 7 7 -0.000000128 0.000000179 0.000002636 8 7 0.000000198 -0.000000675 0.000004243 9 7 -0.000000831 0.000001233 -0.000003442 10 6 -0.000000011 0.000000091 0.000000490 11 6 0.000000131 -0.000000248 -0.000000610 12 6 0.000000506 -0.000000764 0.000001239 13 6 -0.000000229 0.000000244 0.000001214 14 6 -0.000000371 0.000000588 -0.000001312 15 6 0.000000486 -0.000000636 -0.000001214 16 6 0.000000204 -0.000000322 0.000001170 17 6 -0.000000809 0.000001105 0.000001536 18 6 0.000000560 -0.000000721 -0.000001876 19 6 0.000000174 -0.000000198 0.000001948 20 6 -0.000000920 0.000001368 0.000002020 21 6 0.000000534 -0.000000818 0.000003199 22 6 0.000001134 -0.000001583 -0.000001879 23 6 -0.000000718 0.000000645 0.000002205 24 6 0.000000315 -0.000000264 -0.000002180 25 6 -0.000000120 0.000000252 0.000003728 26 6 0.000000554 -0.000000758 -0.000002794 27 6 -0.000000377 0.000000575 -0.000001988 28 6 0.000000329 -0.000000358 -0.000003090 29 6 -0.000000682 0.000000966 -0.000002274 30 6 -0.000000315 0.000000523 -0.000002894 31 6 -0.000000579 0.000000926 -0.000003162 32 1 0.000000562 -0.000000744 -0.000000587 33 1 0.000000573 -0.000000815 0.000000895 34 1 0.000000976 -0.000001347 0.000001102 35 1 -0.000000758 0.000001062 -0.000001307 36 1 -0.000000571 0.000000850 -0.000000880 37 1 -0.000000223 0.000000362 -0.000002086 38 1 -0.000000620 0.000000819 0.000001293 39 1 -0.000001194 0.000001622 0.000001356 40 1 0.000000447 -0.000000701 0.000002008 41 1 -0.000001496 0.000002015 0.000002282 42 1 0.000001079 -0.000001522 0.000003059 43 1 0.000001550 -0.000002127 -0.000002232 44 1 -0.000000594 0.000000733 0.000004250 45 1 0.000001091 -0.000001403 -0.000003096 46 1 -0.000000655 0.000000929 -0.000001455 47 1 0.000000606 -0.000000721 -0.000003611 48 1 -0.000001148 0.000001649 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004250 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000039 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= -1.32D-11 DEPred=-2.26D-11 R= 5.84D-01 Trust test= 5.84D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00204 0.00328 0.00380 0.00608 Eigenvalues --- 0.00674 0.01022 0.01223 0.01491 0.01542 Eigenvalues --- 0.01820 0.01901 0.01931 0.02043 0.02063 Eigenvalues --- 0.02123 0.02130 0.02167 0.02172 0.02175 Eigenvalues --- 0.02189 0.02197 0.02202 0.02221 0.02225 Eigenvalues --- 0.02244 0.02257 0.02266 0.02298 0.02445 Eigenvalues --- 0.02482 0.02510 0.02745 0.03501 0.04077 Eigenvalues --- 0.04952 0.05197 0.05406 0.05618 0.05664 Eigenvalues --- 0.05684 0.05931 0.06621 0.06711 0.06982 Eigenvalues --- 0.07888 0.08517 0.08730 0.09192 0.12803 Eigenvalues --- 0.14326 0.15067 0.15541 0.15958 0.15990 Eigenvalues --- 0.16001 0.16002 0.16010 0.16011 0.16017 Eigenvalues --- 0.16051 0.16114 0.16166 0.16368 0.17262 Eigenvalues --- 0.17868 0.19828 0.20847 0.21915 0.22134 Eigenvalues --- 0.22512 0.22773 0.23238 0.23940 0.24197 Eigenvalues --- 0.24629 0.24728 0.24935 0.25022 0.25117 Eigenvalues --- 0.25316 0.25730 0.25874 0.26478 0.27823 Eigenvalues --- 0.28181 0.28906 0.30631 0.32144 0.32272 Eigenvalues --- 0.33079 0.33676 0.34229 0.34453 0.34470 Eigenvalues --- 0.34585 0.34642 0.34902 0.35194 0.35342 Eigenvalues --- 0.35363 0.35424 0.35485 0.35558 0.35577 Eigenvalues --- 0.35685 0.35912 0.36004 0.36169 0.36252 Eigenvalues --- 0.37376 0.40963 0.41737 0.42354 0.42706 Eigenvalues --- 0.43222 0.44655 0.45298 0.45739 0.46239 Eigenvalues --- 0.46558 0.46744 0.47215 0.47466 0.47731 Eigenvalues --- 0.49167 0.49366 0.49779 0.50196 0.52386 Eigenvalues --- 0.53143 0.54032 0.55568 0.56516 0.61455 Eigenvalues --- 0.63432 0.67319 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.72269210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52065 0.47935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 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3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 -0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.851917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632370 2.627218 2 9 0 -3.562716 -1.019392 1.751027 3 9 0 -6.953506 -0.906463 -1.481391 4 8 0 -0.769919 0.276132 -1.203119 5 7 0 -2.139456 1.986226 0.764319 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855723 2.696816 -0.348936 8 7 0 -3.727024 3.486206 0.631612 9 7 0 8.614129 0.926846 -1.746306 10 6 0 -1.497960 -0.215958 -0.101465 11 6 0 -0.872970 -1.582248 0.305328 12 6 0 -1.382474 0.793795 1.068547 13 6 0 -2.971773 -0.418661 -0.466349 14 6 0 -0.802242 -2.536015 -0.888551 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804113 0.467462 17 6 0 -3.417753 -0.207619 -1.772131 18 6 0 2.656133 -0.963916 1.077845 19 6 0 -5.274464 -0.974717 0.158352 20 6 0 -4.752258 -0.367604 -2.134344 21 6 0 -3.261645 2.458894 1.325458 22 6 0 2.412125 -1.233183 2.402277 23 6 0 -5.660248 -0.748766 -1.156407 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836589 3.584768 -0.383132 26 6 0 5.139769 -0.644752 1.221757 27 6 0 3.983329 -0.109717 -0.833258 28 6 0 6.342745 -0.258781 0.652452 29 6 0 5.180909 0.277413 -1.414438 30 6 0 6.368264 0.205825 -0.671543 31 6 0 7.606039 0.603034 -1.263879 32 1 0 -1.530801 -2.008693 1.069481 33 1 0 -0.332060 1.063933 1.199494 34 1 0 -1.766364 0.383442 2.001126 35 1 0 -0.133947 -2.135055 -1.652023 36 1 0 -1.794043 -2.674795 -1.326890 37 1 0 -0.424289 -3.510972 -0.570042 38 1 0 -0.985779 1.225716 -1.277562 39 1 0 -2.686394 0.084270 -2.517596 40 1 0 -5.988678 -1.270785 0.917951 41 1 0 -5.088637 -0.201822 -3.152057 42 1 0 -3.687843 2.036033 2.224126 43 1 0 3.095439 -1.208804 3.239825 44 1 0 -2.900929 4.328220 -1.165547 45 1 0 5.137316 -1.016734 2.241291 46 1 0 3.057957 -0.056542 -1.396694 47 1 0 7.264297 -0.319342 1.222358 48 1 0 5.204643 0.636839 -2.438258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545418 4.266741 6.301802 0.000000 5 N 4.998343 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687362 3.058258 4.821427 7 N 5.869595 4.597159 6.344561 2.787169 1.350844 8 N 7.094657 4.645482 5.845554 4.734479 2.188133 9 N 9.345173 12.817751 15.677451 9.422252 11.093471 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593712 2.916656 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109469 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255425 9.944755 4.298645 5.639087 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884151 3.517133 5.730084 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040071 5.810713 23 C 7.506173 3.595282 1.342758 4.996791 4.854415 24 C 3.975696 7.624114 11.079010 5.079910 6.604500 25 C 7.016482 5.126420 6.190827 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453872 7.753606 27 C 4.966884 8.028003 10.984955 4.783204 6.665862 28 C 6.077045 9.995177 13.481953 7.370160 8.774981 29 C 6.285576 9.388975 12.192213 5.954578 7.826542 30 C 6.759459 10.295356 13.392632 7.158294 8.809813 31 C 8.183990 11.681739 14.639202 8.382555 10.049949 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241226 3.883499 7.410340 2.566106 2.075254 34 H 3.293694 2.292897 6.379516 3.357321 2.058593 35 H 4.400844 4.958015 6.931446 2.533732 5.181287 36 H 4.822374 3.916904 5.456274 3.126039 5.120310 37 H 3.893462 4.630881 7.088349 3.855179 5.911133 38 H 5.144989 4.566559 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781117 3.094366 5.749234 4.832964 2.128620 43 H 2.449357 6.825206 11.106871 6.073367 6.613658 44 H 7.958091 6.127097 6.627597 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959231 8.009408 46 H 4.893489 7.393817 10.047832 3.847178 5.987985 47 H 6.780615 10.862494 14.484505 8.413450 9.693090 48 H 7.109493 9.856967 12.293004 6.111552 8.124846 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985542 2.255300 0.000000 9 N 7.603009 10.709960 12.826102 0.000000 10 C 3.191373 2.945079 4.383167 10.308533 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572412 2.419651 3.596792 10.386201 1.549796 13 C 4.631538 3.311427 4.126005 11.733789 1.531782 14 C 3.005300 5.365028 6.865304 10.069518 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152559 4.298462 12.859302 2.570149 17 C 5.440898 3.591818 4.417915 12.085274 2.544956 18 C 1.375836 5.982768 7.794063 6.859192 4.382545 19 C 6.832320 5.042349 4.745354 14.146967 3.860726 20 C 6.783245 4.579111 4.853192 13.434526 3.840059 21 C 6.065890 2.199277 1.324150 12.361914 3.507353 22 C 2.314976 6.420949 7.943365 7.767968 4.753128 23 C 7.360893 5.196003 4.986918 14.384488 4.326827 24 C 2.449016 6.709744 8.678902 5.391732 5.485050 25 C 6.431133 1.323528 1.353623 11.833923 4.039404 26 C 3.734806 7.910124 9.799649 4.832235 6.781904 27 C 2.828079 6.496593 8.632848 4.832435 5.530943 28 C 4.870237 8.772298 10.743632 3.509834 7.876984 29 C 4.212189 7.516847 9.686792 3.509829 6.824558 30 C 5.063536 8.599016 10.694576 2.592084 7.898124 31 C 6.457914 9.733755 11.846683 1.163544 9.214377 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999952 2.717626 4.209000 9.419705 2.165626 34 H 4.023501 3.298860 3.917513 11.049578 2.202773 35 H 2.764487 5.292403 7.051509 9.268924 2.819166 36 H 4.039540 5.460256 6.747598 11.021696 2.763188 37 H 3.252040 6.374521 7.830232 10.137594 3.497063 38 H 3.752556 1.945065 4.033507 9.615991 1.929756 39 H 5.199207 3.495496 4.751167 11.358110 2.709281 40 H 7.576730 5.867553 5.275039 15.005660 4.724238 41 H 7.518902 5.168299 5.456345 13.820848 4.711611 42 H 6.403632 3.227065 2.154215 12.974327 3.908379 43 H 3.358867 7.255831 8.682852 7.738116 5.766219 44 H 7.142469 2.102567 2.149697 12.020949 4.873413 45 H 4.093907 8.330806 10.071945 5.636192 7.082135 46 H 2.452415 5.729138 7.918400 5.653347 4.739136 47 H 5.836997 9.733496 11.646472 3.491131 8.862298 48 H 4.845975 7.645753 9.864972 3.491060 7.149318 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827328 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404541 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740911 4.791953 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183264 6.522171 24 C 4.924596 5.528349 6.982784 5.318053 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680759 8.288422 6.583143 4.722122 27 C 5.200805 5.764116 6.971622 5.365787 4.115870 28 C 7.344291 7.807692 9.382832 7.655804 5.970289 29 C 6.562422 7.036324 8.237088 6.632498 5.501385 30 C 7.522430 7.965397 9.363139 7.679905 6.298551 31 C 8.895587 9.288163 10.656924 8.982967 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568643 43 H 4.949647 5.364378 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339661 6.867387 8.570084 6.883494 4.849144 46 H 4.547180 5.149554 6.111818 4.615965 3.709172 47 H 8.285589 8.719482 10.374909 8.627783 6.868244 48 H 7.027730 7.464076 8.476809 6.967874 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090198 6.840836 4.147681 4.709698 22 C 6.648723 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709851 1.467735 9.232575 9.085672 25 C 4.603357 4.080352 7.279765 5.198591 4.728401 26 C 9.106823 9.076653 2.508191 10.473584 10.449518 27 C 8.053813 7.461037 2.478592 9.350842 8.835713 28 C 10.293229 10.057263 3.777470 11.649732 11.440157 29 C 9.370135 8.619755 3.758572 10.646892 9.980086 30 C 10.414482 9.856386 4.267149 11.731816 11.230967 31 C 11.754084 11.065236 5.695662 13.054478 12.426881 32 H 2.755096 3.857359 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613346 5.446781 5.718559 34 H 2.909061 4.160999 4.714478 4.188935 5.155750 35 H 4.550471 3.809569 4.075327 5.572141 4.968433 36 H 3.361565 2.986909 5.339843 4.148438 3.837467 37 H 4.552376 4.617140 4.323428 5.521535 5.573071 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590969 7.110534 3.981131 5.089864 43 H 7.567556 8.279115 2.219712 8.922194 9.548596 44 H 5.484117 4.605311 7.995027 5.958819 5.139723 45 H 9.245921 9.484273 2.740925 10.618172 10.833801 46 H 7.275058 6.488343 2.666108 8.525869 7.851137 47 H 11.234538 11.094396 4.655269 12.600879 12.476673 48 H 9.697473 8.689219 4.628207 10.915639 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835275 0.000000 24 C 7.860901 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229773 8.000703 0.000000 26 C 8.956960 3.029839 11.059243 1.403627 9.169885 27 C 7.984201 3.768229 9.670128 1.403630 7.769370 28 C 10.004149 4.411477 12.148411 2.425153 10.005272 29 C 9.140164 4.951301 10.892672 2.426028 8.733983 30 C 10.089573 5.212499 12.076069 2.799649 9.809676 31 C 11.324992 6.617336 13.335415 4.228188 10.895638 32 H 4.797987 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632135 3.889984 34 H 2.645731 4.498240 5.139479 5.982690 4.132621 35 H 6.304940 4.871673 5.719042 4.864291 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415583 37 H 6.876250 4.697685 5.948855 5.370267 7.496910 38 H 3.670968 5.579709 5.075817 5.536905 3.128997 39 H 4.553989 7.206645 3.374994 7.310132 4.102680 40 H 4.638241 8.531010 2.164101 9.965667 5.933371 41 H 5.519552 9.390195 2.146743 9.746188 5.203551 42 H 1.080768 6.923086 4.803487 8.248574 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478627 5.778383 8.579167 1.081219 45 H 9.135715 2.738510 11.322701 2.164574 9.573118 46 H 7.326315 4.029114 8.748943 2.148171 7.002293 47 H 10.886904 5.076504 13.148642 3.409850 10.947491 48 H 9.442641 5.892870 11.027642 3.411086 8.807680 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732453 4.912445 6.826555 6.151754 7.009384 34 H 7.025615 6.429301 8.245545 7.742216 8.564279 35 H 6.188028 4.660936 7.125907 5.841587 6.979957 36 H 7.661229 6.340451 8.715632 7.574506 8.680479 37 H 6.510338 5.573591 7.606838 6.817852 7.743620 38 H 6.875143 5.164574 7.722432 6.240678 7.449120 39 H 8.704198 6.881848 9.575607 7.946617 9.241727 40 H 11.150182 10.190964 12.375728 11.515061 12.545951 41 H 11.133137 9.364074 12.047989 10.426531 11.729438 42 H 9.279983 8.532217 10.409084 9.746110 10.623551 43 H 2.927463 4.311189 4.259348 5.312268 5.292576 44 H 9.751026 8.197482 10.478130 9.043622 10.156580 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324305 3.300744 0.000000 34 H 9.927256 2.577938 1.778457 0.000000 35 H 8.219195 3.061658 4.289979 4.727908 0.000000 36 H 9.955384 2.501116 4.743215 4.519875 1.775655 37 H 9.049454 2.483797 4.906069 4.855773 1.774296 38 H 8.614364 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310801 4.507703 4.621126 3.491362 40 H 13.895608 4.521078 6.125969 4.662368 6.452101 41 H 12.859542 5.808990 6.569867 6.159167 5.525980 42 H 11.906781 4.727139 3.640897 2.544183 6.712130 43 H 6.626584 5.172264 4.590865 5.263720 5.934396 44 H 11.148232 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842580 5.943786 7.048331 6.647913 46 H 4.597579 5.563237 4.414507 5.917164 3.817546 47 H 2.673750 8.957177 7.721309 9.091381 8.142044 48 H 2.673390 8.041721 6.638579 8.268450 6.066473 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822040 0.000000 39 H 3.134726 4.672884 2.394301 0.000000 40 H 4.960395 6.180210 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731283 2.501032 4.303223 42 H 6.195812 7.016226 4.496619 5.224577 4.234971 43 H 6.849165 5.674818 6.556678 8.261328 9.376360 44 H 7.091787 8.242652 3.647722 4.459280 6.724881 45 H 7.970246 6.712397 7.409670 9.223322 11.207298 46 H 5.513803 4.974181 4.243841 5.854385 9.416665 47 H 9.700533 8.515489 8.757886 10.637970 13.290570 48 H 7.821999 7.237364 6.325766 7.910758 11.840338 41 42 43 44 45 41 H 0.000000 42 H 5.989455 0.000000 43 H 10.433086 7.587723 0.000000 44 H 5.408657 4.166922 9.274825 0.000000 45 H 11.589755 9.338261 2.281057 10.236624 0.000000 46 H 8.334831 7.936940 4.777700 7.401885 4.298911 47 H 13.105125 11.247253 4.716004 11.429512 2.459396 48 H 10.352027 10.137647 6.332122 8.997021 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356163484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813594235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1609 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001256 -0.000001753 -0.000001447 2 9 0.000000842 -0.000001212 0.000001004 3 9 -0.000000707 0.000000877 0.000002715 4 8 -0.000000574 0.000000776 0.000000537 5 7 0.000000406 -0.000000581 0.000002302 6 7 0.000000160 -0.000000167 -0.000001386 7 7 -0.000000233 0.000000200 0.000002751 8 7 0.000000272 -0.000000376 0.000004011 9 7 -0.000000812 0.000001258 -0.000003443 10 6 -0.000000021 0.000000027 0.000000632 11 6 0.000000198 -0.000000215 -0.000000584 12 6 0.000000502 -0.000000710 0.000001204 13 6 -0.000000193 0.000000261 0.000001140 14 6 -0.000000377 0.000000556 -0.000001264 15 6 0.000000438 -0.000000621 -0.000001125 16 6 0.000000260 -0.000000391 0.000001447 17 6 -0.000000855 0.000001121 0.000001478 18 6 0.000000543 -0.000000696 -0.000001858 19 6 0.000000073 -0.000000184 0.000001866 20 6 -0.000001010 0.000001333 0.000002040 21 6 0.000000652 -0.000000978 0.000003212 22 6 0.000001181 -0.000001565 -0.000001959 23 6 -0.000000476 0.000000696 0.000002192 24 6 0.000000214 -0.000000297 -0.000002232 25 6 -0.000000246 0.000000177 0.000003770 26 6 0.000000618 -0.000000757 -0.000002842 27 6 -0.000000381 0.000000591 -0.000001920 28 6 0.000000325 -0.000000368 -0.000003160 29 6 -0.000000662 0.000000989 -0.000002229 30 6 -0.000000304 0.000000509 -0.000002842 31 6 -0.000000627 0.000000908 -0.000003164 32 1 0.000000535 -0.000000739 -0.000000579 33 1 0.000000556 -0.000000815 0.000000892 34 1 0.000000944 -0.000001373 0.000001119 35 1 -0.000000742 0.000001083 -0.000001328 36 1 -0.000000593 0.000000841 -0.000000900 37 1 -0.000000215 0.000000356 -0.000002099 38 1 -0.000000606 0.000000818 0.000001316 39 1 -0.000001174 0.000001620 0.000001359 40 1 0.000000463 -0.000000698 0.000002030 41 1 -0.000001475 0.000002008 0.000002314 42 1 0.000001011 -0.000001547 0.000003158 43 1 0.000001565 -0.000002117 -0.000002239 44 1 -0.000000597 0.000000713 0.000004279 45 1 0.000001081 -0.000001445 -0.000003072 46 1 -0.000000646 0.000000955 -0.000001456 47 1 0.000000586 -0.000000738 -0.000003628 48 1 -0.000001154 0.000001671 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004279 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000015 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= 1.82D-12 DEPred=-1.85D-11 R=-9.82D-02 Trust test=-9.82D-02 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00163 0.00223 0.00294 0.00337 0.00611 Eigenvalues --- 0.00669 0.01012 0.01251 0.01495 0.01540 Eigenvalues --- 0.01818 0.01905 0.01937 0.02045 0.02064 Eigenvalues --- 0.02123 0.02130 0.02165 0.02174 0.02178 Eigenvalues --- 0.02188 0.02197 0.02203 0.02221 0.02225 Eigenvalues --- 0.02244 0.02257 0.02266 0.02305 0.02443 Eigenvalues --- 0.02471 0.02510 0.02752 0.03556 0.04055 Eigenvalues --- 0.04944 0.05096 0.05421 0.05616 0.05662 Eigenvalues --- 0.05681 0.05937 0.06599 0.06705 0.06962 Eigenvalues --- 0.07848 0.08531 0.08738 0.09203 0.12763 Eigenvalues --- 0.14078 0.15027 0.15564 0.15962 0.15991 Eigenvalues --- 0.16001 0.16003 0.16009 0.16011 0.16021 Eigenvalues --- 0.16063 0.16114 0.16176 0.16367 0.17269 Eigenvalues --- 0.17869 0.19678 0.21072 0.21940 0.22129 Eigenvalues --- 0.22540 0.22765 0.22983 0.23849 0.24186 Eigenvalues --- 0.24539 0.24773 0.24947 0.25030 0.25138 Eigenvalues --- 0.25323 0.25726 0.25873 0.26419 0.27824 Eigenvalues --- 0.28166 0.28905 0.30603 0.32205 0.32314 Eigenvalues --- 0.33052 0.33732 0.34228 0.34453 0.34468 Eigenvalues --- 0.34561 0.34646 0.34924 0.35134 0.35343 Eigenvalues --- 0.35367 0.35420 0.35482 0.35558 0.35585 Eigenvalues --- 0.35687 0.35919 0.36028 0.36149 0.36245 Eigenvalues --- 0.37371 0.40875 0.41762 0.42296 0.42504 Eigenvalues --- 0.43239 0.44856 0.45371 0.45679 0.46194 Eigenvalues --- 0.46561 0.46781 0.47287 0.47470 0.47716 Eigenvalues --- 0.49234 0.49309 0.49842 0.50202 0.52356 Eigenvalues --- 0.52946 0.53888 0.55210 0.56478 0.61488 Eigenvalues --- 0.63423 0.67041 1.26155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.97472255D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62889808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 -0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 -0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 1.06850 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-0.00000 3.13914 D30 -0.93695 0.00000 0.00000 0.00000 0.00000 -0.93695 D31 1.22093 0.00000 0.00000 0.00000 0.00000 1.22093 D32 -3.01216 0.00000 0.00000 0.00000 0.00000 -3.01216 D33 -3.00763 0.00000 0.00000 0.00000 0.00000 -3.00763 D34 -0.84975 -0.00000 0.00000 0.00000 0.00000 -0.84975 D35 1.20034 0.00000 0.00000 0.00000 0.00000 1.20035 D36 1.16851 0.00000 0.00000 0.00000 0.00000 1.16851 D37 -2.95680 -0.00000 0.00000 0.00000 0.00000 -2.95680 D38 -0.90670 0.00000 0.00000 0.00000 0.00000 -0.90670 D39 1.23610 -0.00000 0.00000 -0.00000 -0.00000 1.23610 D40 -0.84501 -0.00000 0.00000 -0.00000 -0.00000 -0.84501 D41 -2.95530 -0.00000 0.00000 -0.00000 -0.00000 -2.95530 D42 -2.98987 -0.00000 0.00000 -0.00000 -0.00000 -2.98987 D43 1.21221 -0.00000 0.00000 -0.00000 -0.00000 1.21221 D44 -0.89809 -0.00000 0.00000 -0.00000 -0.00000 -0.89809 D45 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D46 -2.96733 0.00000 0.00000 -0.00000 -0.00000 -2.96733 D47 1.20556 -0.00000 0.00000 -0.00000 -0.00000 1.20556 D48 -3.05740 0.00000 0.00000 -0.00000 -0.00000 -3.05740 D49 0.07274 0.00000 0.00000 -0.00000 -0.00000 0.07274 D50 1.15534 0.00000 0.00000 -0.00000 -0.00000 1.15534 D51 -1.99770 0.00000 0.00000 -0.00000 -0.00000 -1.99770 D52 -0.95619 -0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.17395 -0.00000 0.00000 0.00000 0.00000 2.17395 D54 1.11577 0.00000 0.00000 0.00000 0.00000 1.11577 D55 -0.98282 0.00000 0.00000 0.00000 0.00000 -0.98282 D56 -3.07505 0.00000 0.00000 0.00000 0.00000 -3.07505 D57 -1.05367 -0.00000 0.00000 0.00000 0.00000 -1.05367 D58 3.13093 -0.00000 0.00000 0.00000 0.00000 3.13093 D59 1.03870 -0.00000 0.00000 0.00000 0.00000 1.03870 D60 -3.12180 0.00000 0.00000 0.00000 0.00000 -3.12180 D61 1.06280 0.00000 0.00000 0.00000 0.00000 1.06280 D62 -1.02943 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87901 0.00000 0.00000 0.00001 0.00001 1.87902 D64 -1.25158 0.00000 0.00000 0.00001 0.00001 -1.25158 D65 -2.23773 0.00000 0.00000 0.00001 0.00001 -2.23772 D66 0.91486 0.00000 0.00000 0.00001 0.00001 0.91487 D67 -0.15546 0.00000 0.00000 0.00001 0.00001 -0.15545 D68 2.99713 0.00000 0.00000 0.00001 0.00001 2.99713 D69 -0.00744 0.00000 0.00000 -0.00000 -0.00000 -0.00744 D70 3.12613 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12833 -0.00000 0.00000 0.00000 0.00000 -3.12833 D74 0.01982 0.00000 0.00000 0.00000 0.00000 0.01982 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13254 D77 3.13664 -0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 0.00000 0.00000 -0.00594 D85 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96801 0.00000 0.00000 0.00002 0.00002 -2.96799 D90 0.17561 0.00000 0.00000 0.00002 0.00002 0.17563 D91 0.18810 0.00000 0.00000 0.00002 0.00002 0.18812 D92 -2.95148 0.00000 0.00000 0.00002 0.00002 -2.95145 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.050840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632380 2.627219 2 9 0 -3.562714 -1.019384 1.751031 3 9 0 -6.953509 -0.906461 -1.481381 4 8 0 -0.769919 0.276122 -1.203125 5 7 0 -2.139448 1.986227 0.764308 6 7 0 1.556495 -1.068166 0.257568 7 7 0 -1.855715 2.696811 -0.348950 8 7 0 -3.727012 3.486212 0.631597 9 7 0 8.614122 0.926868 -1.746298 10 6 0 -1.497959 -0.215963 -0.101467 11 6 0 -0.872972 -1.582252 0.305331 12 6 0 -1.382469 0.793795 1.068541 13 6 0 -2.971774 -0.418664 -0.466348 14 6 0 -0.802246 -2.536024 -0.888546 15 6 0 0.489480 -1.405534 0.914394 16 6 0 -3.934363 -0.804110 0.467466 17 6 0 -3.417755 -0.207626 -1.772130 18 6 0 2.656132 -0.963920 1.077845 19 6 0 -5.274465 -0.974712 0.158359 20 6 0 -4.752262 -0.367609 -2.134341 21 6 0 -3.261635 2.458901 1.325448 22 6 0 2.412125 -1.233192 2.402277 23 6 0 -5.660250 -0.748765 -1.156400 24 6 0 3.943308 -0.572075 0.491432 25 6 0 -2.836577 3.584767 -0.383148 26 6 0 5.139770 -0.644776 1.221750 27 6 0 3.983321 -0.109688 -0.833247 28 6 0 6.342745 -0.258799 0.652447 29 6 0 5.180900 0.277448 -1.414425 30 6 0 6.368259 0.205837 -0.671538 31 6 0 7.606033 0.603052 -1.263872 32 1 0 -1.530803 -2.008693 1.069485 33 1 0 -0.332055 1.063930 1.199485 34 1 0 -1.766359 0.383447 2.001122 35 1 0 -0.133949 -2.135067 -1.652018 36 1 0 -1.794047 -2.674802 -1.326884 37 1 0 -0.424294 -3.510980 -0.570033 38 1 0 -0.985777 1.225707 -1.277570 39 1 0 -2.686397 0.084258 -2.517597 40 1 0 -5.988678 -1.270776 0.917961 41 1 0 -5.088642 -0.201831 -3.152054 42 1 0 -3.687833 2.036045 2.224118 43 1 0 3.095440 -1.208813 3.239825 44 1 0 -2.900917 4.328216 -1.165566 45 1 0 5.137321 -1.016782 2.241276 46 1 0 3.057946 -0.056495 -1.396676 47 1 0 7.264300 -0.319379 1.222345 48 1 0 5.204630 0.636896 -2.438237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545424 4.266741 6.301802 0.000000 5 N 4.998350 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058257 4.821420 7 N 5.869602 4.597160 6.344563 2.787168 1.350844 8 N 7.094665 4.645485 5.845558 4.734478 2.188134 9 N 9.345172 12.817744 15.677449 9.422247 11.093451 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593719 2.916656 6.358417 2.409080 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109471 6.391007 2.829870 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255422 9.944754 4.298646 5.639083 19 C 6.554956 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517135 5.730086 4.167355 1.340747 22 C 1.712500 6.014028 10.144193 5.040075 5.810715 23 C 7.506173 3.595282 1.342758 4.996790 4.854416 24 C 3.975696 7.624110 11.079009 5.079909 6.604490 25 C 7.016490 5.126422 6.190830 3.986298 2.087577 26 C 4.702662 8.726609 12.394467 6.453875 7.753608 27 C 4.966883 8.027994 10.984953 4.783195 6.665834 28 C 6.077045 9.995174 13.481954 7.370162 8.774979 29 C 6.285575 9.388966 12.192211 5.954570 7.826512 30 C 6.759458 10.295350 13.392631 7.158290 8.809797 31 C 8.183989 11.681732 14.639201 8.382550 10.049930 32 H 2.797387 2.360487 6.093240 3.311205 4.052526 33 H 3.241235 3.883499 7.410340 2.566106 2.075254 34 H 3.293701 2.292896 6.379515 3.357321 2.058593 35 H 4.400841 4.958017 6.931449 2.533732 5.181286 36 H 4.822371 3.916906 5.456276 3.126037 5.120310 37 H 3.893456 4.630882 7.088351 3.855178 5.911133 38 H 5.144995 4.566559 6.340466 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331853 3.832433 40 H 6.973149 2.577306 2.611602 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762156 5.368727 42 H 5.781124 3.094368 5.749235 4.832965 2.128620 43 H 2.449357 6.825204 11.106871 6.073371 6.613661 44 H 7.958098 6.127099 6.627601 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959237 8.009423 46 H 4.893488 7.393806 10.047829 3.847161 5.987944 47 H 6.780615 10.862493 14.484506 8.413454 9.693095 48 H 7.109491 9.856955 12.293001 6.111538 8.124806 6 7 8 9 10 6 N 0.000000 7 N 5.117235 0.000000 8 N 6.985535 2.255300 0.000000 9 N 7.603009 10.709938 12.826075 0.000000 10 C 3.191370 2.945079 4.383168 10.308527 0.000000 11 C 2.483722 4.438946 5.825918 10.025458 1.556547 12 C 3.572406 2.419651 3.596792 10.386186 1.549796 13 C 4.631536 3.311428 4.126006 11.733785 1.531782 14 C 3.005302 5.365027 6.865305 10.069525 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501209 4.152561 4.298464 12.859297 2.570149 17 C 5.440897 3.591819 4.417917 12.085272 2.544956 18 C 1.375836 5.982764 7.794058 6.859192 4.382544 19 C 6.832319 5.042350 4.745357 14.146963 3.860726 20 C 6.783245 4.579113 4.853194 13.434525 3.840059 21 C 6.065883 2.199277 1.324150 12.361891 3.507354 22 C 2.314976 6.420952 7.943367 7.767967 4.753130 23 C 7.360892 5.196004 4.986921 14.384486 4.326827 24 C 2.449016 6.709734 8.678891 5.391732 5.485047 25 C 6.431126 1.323528 1.353623 11.833897 4.039404 26 C 3.734805 7.910127 9.799651 4.832235 6.781905 27 C 2.828081 6.496563 8.632816 4.832435 5.530934 28 C 4.870236 8.772296 10.743628 3.509834 7.876983 29 C 4.212190 7.516815 9.686757 3.509829 6.824549 30 C 5.063536 8.598998 10.694555 2.592084 7.898119 31 C 6.457915 9.733734 11.846659 1.163544 9.214372 32 H 3.327944 4.925373 5.933723 10.930035 2.141516 33 H 2.999943 2.717626 4.209000 9.419687 2.165626 34 H 4.023495 3.298860 3.917513 11.049563 2.202773 35 H 2.764489 5.292402 7.051510 9.268931 2.819166 36 H 4.039542 5.460255 6.747600 11.021702 2.763188 37 H 3.252044 6.374521 7.830234 10.137607 3.497063 38 H 3.752552 1.945064 4.033506 9.615980 1.929756 39 H 5.199207 3.495497 4.751168 11.358109 2.709281 40 H 7.576728 5.867555 5.275043 15.005655 4.724238 41 H 7.518903 5.168301 5.456347 13.820848 4.711611 42 H 6.403625 3.227065 2.154215 12.974304 3.908380 43 H 3.358867 7.255835 8.682855 7.738114 5.766221 44 H 7.142462 2.102567 2.149697 12.020921 4.873413 45 H 4.093904 8.330822 10.071962 5.636192 7.082139 46 H 2.452419 5.729092 7.918354 5.653347 4.739121 47 H 5.836996 9.733501 11.646478 3.491131 8.862300 48 H 4.845977 7.645707 9.864923 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827330 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404537 5.861328 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851231 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504050 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528342 6.982782 5.318056 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135908 26 C 6.154003 6.680761 8.288423 6.583139 4.722120 27 C 5.200806 5.764094 6.971616 5.365800 4.115871 28 C 7.344290 7.807690 9.382832 7.655802 5.970288 29 C 6.562424 7.036302 8.237081 6.632511 5.501386 30 C 7.522430 7.965385 9.363136 7.679911 6.298551 31 C 8.895587 9.288148 10.656920 8.982974 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745509 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635903 6.479560 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711731 6.238518 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183240 6.978317 45 H 6.339658 6.867398 8.570087 6.883482 4.849141 46 H 4.547183 5.149522 6.111808 4.615987 3.709174 47 H 8.285588 8.719486 10.374910 8.627777 6.868243 48 H 7.027733 7.464046 8.476800 6.967892 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440339 4.090199 6.840831 4.147683 4.709699 22 C 6.648722 7.243270 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709850 1.467735 9.232572 9.085672 25 C 4.603359 4.080353 7.279760 5.198594 4.728404 26 C 9.106823 9.076654 2.508191 10.473583 10.449520 27 C 8.053806 7.461034 2.478592 9.350837 8.835711 28 C 10.293228 10.057264 3.777470 11.649730 11.440158 29 C 9.370128 8.619751 3.758571 10.646887 9.980084 30 C 10.414477 9.856385 4.267149 11.731813 11.230967 31 C 11.754079 11.065235 5.695662 13.054474 12.426880 32 H 2.755095 3.857357 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613341 5.446781 5.718560 34 H 2.909060 4.160998 4.714474 4.188935 5.155749 35 H 4.550474 3.809572 4.075327 5.572144 4.968436 36 H 3.361568 2.986910 5.339844 4.148441 3.837468 37 H 4.552377 4.617141 4.323430 5.521536 5.573072 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348594 4.590970 7.110529 3.981133 5.089865 43 H 7.567555 8.279117 2.219712 8.922194 9.548597 44 H 5.484120 4.605313 7.995022 5.958822 5.139726 45 H 9.245922 9.484276 2.740924 10.618172 10.833803 46 H 7.275049 6.488337 2.666108 8.525862 7.851133 47 H 11.234539 11.094398 4.655269 12.600879 12.476675 48 H 9.697464 8.689214 4.628206 10.915632 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711905 8.835275 0.000000 24 C 7.860891 2.536321 9.745507 0.000000 25 C 2.089868 7.649849 5.229775 8.000692 0.000000 26 C 8.956962 3.029839 11.059243 1.403627 9.169888 27 C 7.984172 3.768227 9.670125 1.403630 7.769338 28 C 10.004146 4.411477 12.148411 2.425153 10.005270 29 C 9.140133 4.951299 10.892669 2.426028 8.733947 30 C 10.089554 5.212498 12.076067 2.799649 9.809656 31 C 11.324971 6.617335 13.335413 4.228188 10.895614 32 H 4.797988 4.233724 4.857398 5.688929 5.924693 33 H 3.247191 3.775447 6.101289 4.632125 3.889984 34 H 2.645731 4.498241 5.139478 5.982682 4.132621 35 H 6.304940 4.871672 5.719045 4.864294 6.452189 36 H 5.961844 5.803169 4.322755 6.375342 6.415584 37 H 6.876251 4.697683 5.948856 5.370272 7.496910 38 H 3.670967 5.579713 5.075817 5.536901 3.128996 39 H 4.553989 7.206647 3.374994 7.310132 4.102681 40 H 4.638243 8.531008 2.164101 9.965664 5.933373 41 H 5.519553 9.390197 2.146743 9.746189 5.203553 42 H 1.080768 6.923087 4.803488 8.248564 3.149764 43 H 7.584812 1.081203 9.808188 2.945840 8.443529 44 H 3.135220 8.478630 5.778386 8.579156 1.081218 45 H 9.135730 2.738512 11.322702 2.164574 9.573135 46 H 7.326273 4.029112 8.748939 2.148172 7.002245 47 H 10.886909 5.076505 13.148643 3.409850 10.947497 48 H 9.442598 5.892868 11.027638 3.411086 8.807630 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732455 4.912418 6.826553 6.151727 7.009369 34 H 7.025616 6.429281 8.245543 7.742196 8.564267 35 H 6.188023 4.660951 7.125904 5.841601 6.979963 36 H 7.661225 6.340463 8.715630 7.574518 8.680484 37 H 6.510332 5.573611 7.606837 6.817872 7.743630 38 H 6.875146 5.164556 7.722433 6.240660 7.449111 39 H 8.704201 6.881846 9.575609 7.946614 9.241727 40 H 11.150181 10.190958 12.375726 11.515055 12.545947 41 H 11.133138 9.364073 12.047991 10.426531 11.729438 42 H 9.279985 8.532190 10.409081 9.746081 10.623534 43 H 2.927464 4.311186 4.259348 5.312264 5.292573 44 H 9.751029 8.197449 10.478128 9.043584 10.156559 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324288 3.300744 0.000000 34 H 9.927243 2.577939 1.778457 0.000000 35 H 8.219202 3.061658 4.289977 4.727908 0.000000 36 H 9.955390 2.501116 4.743214 4.519876 1.775655 37 H 9.049466 2.483797 4.906068 4.855773 1.774296 38 H 8.614354 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310800 4.507703 4.621126 3.491364 40 H 13.895604 4.521076 6.125969 4.662367 6.452104 41 H 12.859542 5.808989 6.569868 6.159166 5.525983 42 H 11.906761 4.727141 3.640897 2.544184 6.712131 43 H 6.626582 5.172264 4.590868 5.263722 5.934394 44 H 11.148206 6.857775 4.779966 5.184239 7.047466 45 H 4.583063 6.842577 5.943800 7.048341 6.647901 46 H 4.597579 5.563241 4.414466 5.917136 3.817572 47 H 2.673750 8.957175 7.721313 9.091384 8.142038 48 H 2.673390 8.041724 6.638543 8.268424 6.066494 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134725 4.672885 2.394302 0.000000 40 H 4.960398 6.180211 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195815 7.016228 4.496618 5.224577 4.234974 43 H 6.849163 5.674815 6.556682 8.261331 9.376359 44 H 7.091787 8.242652 3.647721 4.459281 6.724884 45 H 7.970235 6.712380 7.409680 9.223325 11.207298 46 H 5.513823 4.974214 4.243810 5.854380 9.416657 47 H 9.700528 8.515481 8.757890 10.637973 13.290570 48 H 7.822016 7.237393 6.325740 7.910754 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433088 7.587725 0.000000 44 H 5.408660 4.166922 9.274829 0.000000 45 H 11.589757 9.338276 2.281064 10.236642 0.000000 46 H 8.334829 7.936902 4.777696 7.401834 4.298911 47 H 13.105127 11.247257 4.716006 11.429518 2.459397 48 H 10.352026 10.137607 6.332118 8.996967 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358002577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815433351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001296 -0.000001736 -0.000001373 2 9 0.000000855 -0.000001223 0.000001052 3 9 -0.000000679 0.000000879 0.000002715 4 8 -0.000000569 0.000000759 0.000000619 5 7 0.000000267 -0.000000515 0.000002408 6 7 0.000000095 -0.000000175 -0.000001441 7 7 -0.000000139 0.000000175 0.000002663 8 7 0.000000270 -0.000000576 0.000004158 9 7 -0.000000803 0.000001251 -0.000003448 10 6 -0.000000054 0.000000044 0.000000540 11 6 0.000000159 -0.000000237 -0.000000607 12 6 0.000000517 -0.000000764 0.000001208 13 6 -0.000000240 0.000000249 0.000001185 14 6 -0.000000383 0.000000574 -0.000001274 15 6 0.000000491 -0.000000608 -0.000001181 16 6 0.000000261 -0.000000350 0.000001275 17 6 -0.000000787 0.000001114 0.000001554 18 6 0.000000531 -0.000000703 -0.000001858 19 6 0.000000120 -0.000000190 0.000001897 20 6 -0.000000971 0.000001354 0.000002014 21 6 0.000000584 -0.000000900 0.000003193 22 6 0.000001132 -0.000001585 -0.000001902 23 6 -0.000000568 0.000000665 0.000002247 24 6 0.000000257 -0.000000284 -0.000002212 25 6 -0.000000216 0.000000252 0.000003738 26 6 0.000000639 -0.000000749 -0.000002811 27 6 -0.000000357 0.000000598 -0.000001984 28 6 0.000000327 -0.000000312 -0.000003256 29 6 -0.000000553 0.000000970 -0.000002200 30 6 -0.000000246 0.000000527 -0.000002888 31 6 -0.000000786 0.000000861 -0.000003082 32 1 0.000000556 -0.000000742 -0.000000583 33 1 0.000000573 -0.000000810 0.000000894 34 1 0.000000957 -0.000001354 0.000001118 35 1 -0.000000749 0.000001073 -0.000001320 36 1 -0.000000578 0.000000842 -0.000000892 37 1 -0.000000216 0.000000357 -0.000002099 38 1 -0.000000611 0.000000825 0.000001297 39 1 -0.000001193 0.000001624 0.000001352 40 1 0.000000458 -0.000000700 0.000002016 41 1 -0.000001486 0.000002014 0.000002293 42 1 0.000001063 -0.000001525 0.000003081 43 1 0.000001556 -0.000002122 -0.000002228 44 1 -0.000000593 0.000000726 0.000004264 45 1 0.000001077 -0.000001414 -0.000003064 46 1 -0.000000664 0.000000927 -0.000001464 47 1 0.000000568 -0.000000721 -0.000003608 48 1 -0.000001166 0.000001635 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000034 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= 4.77D-11 DEPred=-2.05D-12 R=-2.33D+01 Trust test=-2.33D+01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00128 0.00200 0.00324 0.00377 0.00607 Eigenvalues --- 0.00673 0.01022 0.01241 0.01492 0.01544 Eigenvalues --- 0.01820 0.01903 0.01935 0.02045 0.02064 Eigenvalues --- 0.02123 0.02130 0.02167 0.02174 0.02175 Eigenvalues --- 0.02189 0.02197 0.02202 0.02221 0.02225 Eigenvalues --- 0.02244 0.02257 0.02266 0.02303 0.02442 Eigenvalues --- 0.02483 0.02510 0.02744 0.03510 0.04073 Eigenvalues --- 0.04951 0.05167 0.05402 0.05618 0.05664 Eigenvalues --- 0.05683 0.05937 0.06622 0.06711 0.07007 Eigenvalues --- 0.07882 0.08510 0.08745 0.09201 0.12803 Eigenvalues --- 0.14318 0.15063 0.15593 0.15960 0.15990 Eigenvalues --- 0.16001 0.16003 0.16009 0.16011 0.16022 Eigenvalues --- 0.16061 0.16119 0.16167 0.16368 0.17266 Eigenvalues --- 0.17883 0.19790 0.20926 0.22004 0.22146 Eigenvalues --- 0.22517 0.22782 0.23211 0.23930 0.24209 Eigenvalues --- 0.24639 0.24734 0.24941 0.25028 0.25133 Eigenvalues --- 0.25306 0.25762 0.25875 0.26473 0.27837 Eigenvalues --- 0.28232 0.28915 0.30638 0.32188 0.32311 Eigenvalues --- 0.33083 0.33705 0.34235 0.34455 0.34469 Eigenvalues --- 0.34602 0.34644 0.34913 0.35191 0.35342 Eigenvalues --- 0.35366 0.35419 0.35479 0.35559 0.35575 Eigenvalues --- 0.35690 0.35915 0.36038 0.36176 0.36251 Eigenvalues --- 0.37413 0.41118 0.41888 0.42354 0.42805 Eigenvalues --- 0.43255 0.44769 0.45334 0.45741 0.46130 Eigenvalues --- 0.46548 0.46744 0.47195 0.47467 0.47725 Eigenvalues --- 0.49201 0.49358 0.49798 0.50203 0.52381 Eigenvalues --- 0.53137 0.54009 0.55476 0.56538 0.61535 Eigenvalues --- 0.63404 0.67276 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.70843401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28028575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23615 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94627 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92340 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17843 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05818 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 -0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 0.00000 0.00000 -0.76866 D7 1.34107 -0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00001 -0.00001 -1.01153 D11 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0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.996905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632323 2.627225 2 9 0 -3.562728 -1.019444 1.751005 3 9 0 -6.953487 -0.906482 -1.481444 4 8 0 -0.769916 0.276172 -1.203083 5 7 0 -2.139492 1.986223 0.764360 6 7 0 1.556506 -1.068157 0.257565 7 7 0 -1.855743 2.696835 -0.348877 8 7 0 -3.727069 3.486194 0.631649 9 7 0 8.614154 0.926752 -1.746350 10 6 0 -1.497965 -0.215943 -0.101446 11 6 0 -0.872964 -1.582233 0.305330 12 6 0 -1.382505 0.793794 1.068583 13 6 0 -2.971771 -0.418655 -0.466350 14 6 0 -0.802231 -2.535984 -0.888561 15 6 0 0.489487 -1.405509 0.914393 16 6 0 -3.934365 -0.804141 0.467441 17 6 0 -3.417740 -0.207585 -1.772131 18 6 0 2.656141 -0.963896 1.077844 19 6 0 -5.274461 -0.974755 0.158314 20 6 0 -4.752240 -0.367578 -2.134361 21 6 0 -3.261695 2.458872 1.325486 22 6 0 2.412127 -1.233140 2.402280 23 6 0 -5.660235 -0.748776 -1.156442 24 6 0 3.943321 -0.572074 0.491424 25 6 0 -2.836615 3.584780 -0.383077 26 6 0 5.139769 -0.644674 1.221775 27 6 0 3.983353 -0.109813 -0.833298 28 6 0 6.342748 -0.258726 0.652459 29 6 0 5.180936 0.277293 -1.414488 30 6 0 6.368281 0.205780 -0.671570 31 6 0 7.606060 0.602963 -1.263917 32 1 0 -1.530789 -2.008693 1.069480 33 1 0 -0.332096 1.063938 1.199549 34 1 0 -1.766406 0.383426 2.001150 35 1 0 -0.133954 -2.135002 -1.652037 36 1 0 -1.794034 -2.674780 -1.326889 37 1 0 -0.424253 -3.510938 -0.570070 38 1 0 -0.985781 1.225757 -1.277512 39 1 0 -2.686379 0.084332 -2.517582 40 1 0 -5.988678 -1.270851 0.917900 41 1 0 -5.088610 -0.201775 -3.152074 42 1 0 -3.687907 2.035990 2.224137 43 1 0 3.095439 -1.208753 3.239831 44 1 0 -2.900947 4.328247 -1.165479 45 1 0 5.137308 -1.016574 2.241339 46 1 0 3.057989 -0.056694 -1.396752 47 1 0 7.264291 -0.319228 1.222385 48 1 0 5.204680 0.636642 -2.438335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455021 0.000000 3 F 8.771416 4.686015 0.000000 4 O 4.545391 4.266738 6.301802 0.000000 5 N 4.998317 3.468877 6.048630 2.944629 0.000000 6 N 2.562168 5.332850 8.687363 3.058260 4.821460 7 N 5.869558 4.597177 6.344572 2.787167 1.350844 8 N 7.094636 4.645508 5.845557 4.734473 2.188133 9 N 9.345177 12.817785 15.677448 9.422269 11.093558 10 C 3.815693 2.887981 5.669565 1.409197 2.451675 11 C 2.840250 3.105082 6.373537 2.395746 3.814273 12 C 3.593687 2.916660 6.358413 2.409079 1.444807 13 C 4.998472 2.372097 4.137929 2.423577 2.826796 14 C 3.952768 4.109446 6.390989 2.829875 4.997077 15 C 1.749153 4.155648 7.834982 2.982927 4.293936 16 C 5.235170 1.353516 3.594959 3.737842 3.331045 17 C 6.233376 3.618374 3.615863 2.751146 3.588941 18 C 2.536711 6.255442 9.944758 4.298635 5.639110 19 C 6.554964 2.338523 2.347892 4.869204 4.354620 20 C 7.394582 4.115330 2.358433 4.140120 4.557347 21 C 5.884135 3.517154 5.730078 4.167350 1.340747 22 C 1.712499 6.014043 10.144198 5.040046 5.810707 23 C 7.506179 3.595281 1.342758 4.996790 4.854414 24 C 3.975697 7.624136 11.079010 5.079909 6.604543 25 C 7.016451 5.126444 6.190839 3.986294 2.087577 26 C 4.702663 8.726625 12.394465 6.453857 7.753611 27 C 4.966886 8.028038 10.984956 4.783231 6.665966 28 C 6.077047 9.995196 13.481951 7.370152 8.775004 29 C 6.285579 9.389011 12.192212 5.954606 7.826652 30 C 6.759462 10.295386 13.392629 7.158304 8.809884 31 C 8.183994 11.681771 14.639199 8.382569 10.050029 32 H 2.797392 2.360480 6.093254 3.311205 4.052526 33 H 3.241183 3.883500 7.410338 2.566107 2.075254 34 H 3.293687 2.292900 6.379509 3.357322 2.058593 35 H 4.400865 4.957989 6.931407 2.533727 5.181279 36 H 4.822382 3.916866 5.456255 3.126062 5.120313 37 H 3.893486 4.630869 7.088349 3.855177 5.911135 38 H 5.144955 4.566563 6.340469 0.976651 2.465481 39 H 6.427108 4.495236 4.501500 2.331854 3.832417 40 H 6.973162 2.577306 2.611603 5.841860 5.044635 41 H 8.347284 5.199719 2.601035 4.762155 5.368713 42 H 5.781111 3.094382 5.749216 4.832957 2.128619 43 H 2.449354 6.825220 11.106877 6.073340 6.613647 44 H 7.958056 6.127122 6.627616 4.578429 3.128764 45 H 4.435178 8.713842 12.651425 6.959204 8.009373 46 H 4.893493 7.393860 10.047834 3.847229 5.988132 47 H 6.780615 10.862508 14.484501 8.413434 9.693091 48 H 7.109496 9.857010 12.293002 6.111594 8.124991 6 7 8 9 10 6 N 0.000000 7 N 5.117263 0.000000 8 N 6.985572 2.255300 0.000000 9 N 7.603008 10.710036 12.826200 0.000000 10 C 3.191387 2.945081 4.383167 10.308560 0.000000 11 C 2.483722 4.438949 5.825921 10.025457 1.556548 12 C 3.572449 2.419652 3.596792 10.386275 1.549796 13 C 4.631544 3.311434 4.126005 11.733805 1.531781 14 C 3.005289 5.365030 6.865300 10.069491 2.546800 15 C 1.297597 4.891338 6.464368 8.861670 2.529222 16 C 5.501219 4.152575 4.298477 12.859323 2.570147 17 C 5.440898 3.591816 4.417900 12.085274 2.544955 18 C 1.375837 5.982774 7.794085 6.859194 4.382551 19 C 6.832326 5.042365 4.745369 14.146982 3.860725 20 C 6.783244 4.579113 4.853179 13.434520 3.840058 21 C 6.065926 2.199277 1.324150 12.362013 3.507352 22 C 2.314975 6.420926 7.943361 7.767973 4.753121 23 C 7.360894 5.196013 4.986920 14.384490 4.326826 24 C 2.449015 6.709771 8.678945 5.391734 5.485063 25 C 6.431155 1.323528 1.353624 11.834007 4.039405 26 C 3.734811 7.910109 9.799650 4.832235 6.781905 27 C 2.828073 6.496691 8.632957 4.832436 5.530978 28 C 4.870240 8.772301 10.743653 3.509833 7.876990 29 C 4.212184 7.516952 9.686913 3.509831 6.824594 30 C 5.063535 8.599073 10.694652 2.592084 7.898146 31 C 6.457914 9.733823 11.846772 1.163544 9.214402 32 H 3.327942 4.925376 5.933728 10.930032 2.141517 33 H 2.999997 2.717624 4.209000 9.419794 2.165626 34 H 4.023546 3.298859 3.917513 11.049660 2.202774 35 H 2.764487 5.292395 7.051493 9.268906 2.819158 36 H 4.039536 5.460271 6.747599 11.021677 2.763195 37 H 3.252008 6.374522 7.830235 10.137530 3.497064 38 H 3.752563 1.945063 4.033502 9.616026 1.929757 39 H 5.199207 3.495484 4.751142 11.358104 2.709282 40 H 7.576736 5.867573 5.275063 15.005678 4.724236 41 H 7.518898 5.168296 5.456323 13.820831 4.711610 42 H 6.403671 3.227064 2.154216 12.974432 3.908374 43 H 3.358867 7.255801 8.682843 7.738126 5.766209 44 H 7.142487 2.102568 2.149697 12.021029 4.873416 45 H 4.093917 8.330749 10.071901 5.636190 7.082125 46 H 2.452402 5.729288 7.918553 5.653348 4.739188 47 H 5.837001 9.733474 11.646467 3.491129 8.862298 48 H 4.845967 7.645902 9.865136 3.491062 7.149364 11 12 13 14 15 11 C 0.000000 12 C 2.547095 0.000000 13 C 2.520793 2.520282 0.000000 14 C 1.529713 3.905708 3.060760 0.000000 15 C 1.502818 2.892242 3.854951 2.489409 0.000000 16 C 3.162892 3.070302 1.395404 3.827308 4.486856 17 C 3.561094 3.635189 1.395888 3.611513 4.890691 18 C 3.665201 4.404568 5.861332 4.277680 2.217234 19 C 4.445652 4.370775 2.449864 4.851209 5.829263 20 C 4.740914 4.791946 2.440274 4.675102 6.152066 21 C 4.803883 2.523855 3.402190 5.991625 5.401279 22 C 3.912913 4.504047 6.154575 4.781123 2.437224 23 C 5.074386 5.062532 2.795182 5.183250 6.522173 24 C 4.924596 5.528393 6.982791 5.318041 3.578056 25 C 5.570266 3.465741 4.006582 6.469776 6.135908 26 C 6.154010 6.680772 8.288421 6.583155 4.722125 27 C 5.200799 5.764208 6.971642 5.365741 4.115866 28 C 7.344294 7.807720 9.382834 7.655806 5.970291 29 C 6.562417 7.036418 8.237108 6.632452 5.501382 30 C 7.522429 7.965461 9.363151 7.679882 6.298551 31 C 8.895586 9.288232 10.656938 8.982941 7.708735 32 H 1.094772 2.806407 2.638830 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188159 2.618107 34 H 2.745516 1.088790 2.860909 4.219363 3.077399 35 H 2.164019 4.187899 3.522060 1.090998 2.739964 36 H 2.169371 4.235404 2.686576 1.093192 3.442218 37 H 2.165079 4.704694 4.007845 1.093086 2.733383 38 H 3.225357 2.418294 2.703004 3.786248 3.728864 39 H 3.746299 3.881238 2.131196 3.615216 4.907567 40 H 5.161660 5.049980 3.426969 5.635876 6.479566 41 H 5.624143 5.704412 3.426537 5.380063 7.007161 42 H 4.969634 2.862383 3.711719 6.238507 5.568659 43 H 4.949646 5.364373 7.153396 5.830694 3.498193 44 H 6.419483 4.448489 4.798632 7.183242 6.978314 45 H 6.339673 6.867368 8.570078 6.883531 4.849153 46 H 4.547169 5.149679 6.111847 4.615890 3.709164 47 H 8.285595 8.719492 10.374906 8.627797 6.868248 48 H 7.027721 7.464193 8.476835 6.967808 6.135488 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620640 6.751770 0.000000 19 C 1.385831 2.786141 7.983740 0.000000 20 C 2.762043 1.392013 8.096787 2.428527 0.000000 21 C 3.440346 4.090180 6.840866 4.147688 4.709680 22 C 6.648730 7.243261 1.373377 8.011603 8.523994 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881140 7.709848 1.467735 9.232584 9.085667 25 C 4.603375 4.080344 7.279774 5.198611 4.728398 26 C 9.106830 9.076644 2.508192 10.473590 10.449510 27 C 8.053836 7.461042 2.478592 9.350858 8.835712 28 C 10.293238 10.057255 3.777471 11.649739 11.440147 29 C 9.370158 8.619759 3.758572 10.646908 9.980083 30 C 10.414499 9.856384 4.267150 11.731829 11.230961 31 C 11.754103 11.065235 5.695664 13.054491 12.426874 32 H 2.755100 3.857373 4.315328 3.989277 4.830694 33 H 4.123354 4.468653 3.613375 5.446780 5.718555 34 H 2.909059 4.160992 4.714519 4.188932 5.155741 35 H 4.550440 3.809543 4.075337 5.572106 4.968400 36 H 3.361536 2.986923 5.339843 4.148407 3.837469 37 H 4.552369 4.617148 4.323409 5.521529 5.573077 38 H 3.982398 2.865927 4.858588 5.029575 4.178411 39 H 3.355178 1.084344 6.524446 3.870433 2.149153 40 H 2.154283 3.869952 8.651746 1.083858 3.414818 41 H 3.846559 2.167045 8.857438 3.404513 1.084608 42 H 3.348591 4.590946 7.110573 3.981126 5.089838 43 H 7.567562 8.279106 2.219712 8.922204 9.548590 44 H 5.484139 4.605309 7.995030 5.958844 5.139726 45 H 9.245922 9.484263 2.740927 10.618176 10.833794 46 H 7.275088 6.488355 2.666107 8.525890 7.851140 47 H 11.234543 11.094385 4.655269 12.600883 12.476662 48 H 9.697502 8.689227 4.628206 10.915658 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854393 0.000000 23 C 4.711896 8.835278 0.000000 24 C 7.860951 2.536323 9.745510 0.000000 25 C 2.089868 7.649828 5.229783 8.000733 0.000000 26 C 8.956972 3.029837 11.059242 1.403627 9.169871 27 C 7.984311 3.768233 9.670134 1.403630 7.769471 28 C 10.004181 4.411478 12.148410 2.425153 10.005277 29 C 9.140283 4.951306 10.892676 2.426029 8.734094 30 C 10.089653 5.212504 12.076070 2.799650 9.809739 31 C 11.325083 6.617342 13.335416 4.228190 10.895713 32 H 4.797991 4.233725 4.857411 5.688928 5.924698 33 H 3.247192 3.775432 6.101286 4.632188 3.889983 34 H 2.645731 4.498258 5.139472 5.982745 4.132621 35 H 6.304926 4.871691 5.719005 4.864292 6.452174 36 H 5.961837 5.803174 4.322736 6.375334 6.415594 37 H 6.876252 4.697688 5.948855 5.370231 7.496911 38 H 3.670962 5.579680 5.075821 5.536910 3.128992 39 H 4.553966 7.206632 3.374994 7.310124 4.102660 40 H 4.638254 8.531022 2.164101 9.965680 5.933397 41 H 5.519529 9.390188 2.146744 9.746178 5.203540 42 H 1.080768 6.923104 4.803469 8.248632 3.149765 43 H 7.584811 1.081203 9.808191 2.945845 8.443500 44 H 3.135220 8.478602 5.778400 8.579189 1.081218 45 H 9.135686 2.738505 11.322701 2.164575 9.573059 46 H 7.326464 4.029120 8.748952 2.148171 7.002445 47 H 10.886912 5.076503 13.148638 3.409850 10.947469 48 H 9.442796 5.892877 11.027648 3.411087 8.807839 26 27 28 29 30 26 C 0.000000 27 C 2.417994 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810292 6.134499 8.076439 7.512861 8.386325 33 H 5.732465 4.912562 6.826587 6.151872 7.009463 34 H 7.025643 6.429395 8.245587 7.742313 8.564352 35 H 6.188054 4.660895 7.125923 5.841545 6.979945 36 H 7.661243 6.340418 8.715639 7.574471 8.680464 37 H 6.510338 5.573503 7.606823 6.817762 7.743565 38 H 6.875122 5.164627 7.722423 6.240733 7.449144 39 H 8.704185 6.881849 9.575593 7.946616 9.241720 40 H 11.150191 10.190982 12.375739 11.515080 12.545967 41 H 11.133124 9.364065 12.047973 10.426519 11.729423 42 H 9.280008 8.532328 10.409127 9.746230 10.623639 43 H 2.927460 4.311199 4.259350 5.312280 5.292585 44 H 9.751002 8.197580 10.478126 9.043731 10.156637 45 H 1.085277 3.406937 2.133532 3.878281 3.390351 46 H 3.396499 1.084712 3.876818 2.149131 3.398943 47 H 2.149304 3.877401 1.085227 3.413108 2.159984 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324390 3.300734 0.000000 34 H 9.927335 2.577937 1.778456 0.000000 35 H 8.219178 3.061659 4.289992 4.727913 0.000000 36 H 9.955367 2.501110 4.743223 4.519871 1.775655 37 H 9.049393 2.483804 4.906071 4.855782 1.774295 38 H 8.614394 4.033245 2.566968 3.473979 3.487202 39 H 10.381472 4.310819 4.507699 4.621120 3.491346 40 H 13.895625 4.521080 6.125969 4.662365 6.452064 41 H 12.859525 5.809007 6.569862 6.159157 5.525948 42 H 11.906879 4.727140 3.640897 2.544181 6.712115 43 H 6.626595 5.172264 4.590846 5.263734 5.934415 44 H 11.148302 6.857782 4.779965 5.184239 7.047452 45 H 4.583061 6.842592 5.943755 7.048329 6.647966 46 H 4.597579 5.563226 4.414666 5.917283 3.817465 47 H 2.673750 8.957181 7.721318 9.091407 8.142073 48 H 2.673390 8.041710 6.638725 8.268567 6.066407 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983704 4.822039 0.000000 39 H 3.134761 4.672899 2.394297 0.000000 40 H 4.960356 6.180200 6.006818 4.954214 0.000000 41 H 4.505695 6.274834 4.731283 2.501030 4.303223 42 H 6.195796 7.016227 4.496611 5.224551 4.234974 43 H 6.849169 5.674824 6.556644 8.261313 9.376375 44 H 7.091804 8.242654 3.647719 4.459264 6.724912 45 H 7.970282 6.712438 7.409627 9.223308 11.207306 46 H 5.513745 4.974054 4.243934 5.854393 9.416687 47 H 9.700550 8.515492 8.757862 10.637953 13.290579 48 H 7.821946 7.237245 6.325850 7.910762 11.840360 41 42 43 44 45 41 H 0.000000 42 H 5.989424 0.000000 43 H 10.433078 7.587738 0.000000 44 H 5.408652 4.166923 9.274792 0.000000 45 H 11.589745 9.338247 2.281041 10.236555 0.000000 46 H 8.334824 7.937083 4.777713 7.402035 4.298911 47 H 13.105108 11.247275 4.716001 11.429478 2.459393 48 H 10.352014 10.137797 6.332136 8.997183 4.963568 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1344133341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0801564522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2448 949. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000892 -0.000001592 -0.000001960 2 9 0.000000683 -0.000001291 0.000000968 3 9 -0.000000585 0.000000858 0.000002823 4 8 -0.000000270 0.000000717 0.000000287 5 7 0.000000599 -0.000000741 0.000002553 6 7 0.000000652 0.000000234 -0.000001493 7 7 0.000000089 0.000000086 0.000002180 8 7 0.000000436 -0.000000709 0.000003907 9 7 -0.000000810 0.000001301 -0.000003526 10 6 0.000000261 -0.000000350 0.000000879 11 6 -0.000000099 0.000000351 -0.000000673 12 6 0.000000637 -0.000000483 0.000001303 13 6 -0.000000303 0.000000384 0.000000561 14 6 -0.000000359 0.000000126 -0.000001530 15 6 0.000000423 -0.000001019 -0.000000119 16 6 -0.000000334 -0.000000502 0.000001830 17 6 -0.000000948 0.000001038 0.000001400 18 6 -0.000000273 -0.000001066 -0.000002233 19 6 0.000000606 -0.000000181 0.000002287 20 6 -0.000001216 0.000001302 0.000002244 21 6 0.000000491 -0.000000960 0.000003192 22 6 0.000001473 -0.000001576 -0.000001571 23 6 -0.000000539 0.000000832 0.000001622 24 6 0.000000657 -0.000000113 -0.000002033 25 6 -0.000000747 0.000000484 0.000004406 26 6 0.000000977 -0.000000776 -0.000002694 27 6 -0.000000520 0.000000805 -0.000002691 28 6 0.000000133 -0.000000579 -0.000002638 29 6 -0.000000743 0.000000921 -0.000002030 30 6 -0.000000181 0.000000691 -0.000003308 31 6 -0.000000849 0.000000784 -0.000002910 32 1 0.000000654 -0.000000731 -0.000000621 33 1 0.000000489 -0.000000727 0.000000898 34 1 0.000000955 -0.000001534 0.000001018 35 1 -0.000000644 0.000001159 -0.000001313 36 1 -0.000000527 0.000000917 -0.000000817 37 1 -0.000000321 0.000000480 -0.000002020 38 1 -0.000000652 0.000000944 0.000001364 39 1 -0.000001101 0.000001550 0.000001490 40 1 0.000000374 -0.000000714 0.000002019 41 1 -0.000001545 0.000002010 0.000002233 42 1 0.000000985 -0.000001295 0.000003109 43 1 0.000001674 -0.000002102 -0.000002320 44 1 -0.000000472 0.000000639 0.000004188 45 1 0.000001024 -0.000001468 -0.000003150 46 1 -0.000000561 0.000000941 -0.000001374 47 1 0.000000663 -0.000000755 -0.000003592 48 1 -0.000001226 0.000001714 -0.000002147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004406 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000138 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= 4.41D-11 DEPred=-3.00D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00130 0.00235 0.00290 0.00346 0.00614 Eigenvalues --- 0.00671 0.01017 0.01263 0.01498 0.01542 Eigenvalues --- 0.01815 0.01904 0.01939 0.02047 0.02064 Eigenvalues --- 0.02123 0.02130 0.02164 0.02174 0.02179 Eigenvalues --- 0.02188 0.02197 0.02203 0.02222 0.02226 Eigenvalues --- 0.02244 0.02257 0.02267 0.02310 0.02439 Eigenvalues --- 0.02476 0.02511 0.02748 0.03565 0.04057 Eigenvalues --- 0.04946 0.05084 0.05424 0.05615 0.05662 Eigenvalues --- 0.05681 0.05941 0.06605 0.06706 0.06980 Eigenvalues --- 0.07849 0.08523 0.08743 0.09205 0.12731 Eigenvalues --- 0.13962 0.15026 0.15610 0.15962 0.15990 Eigenvalues --- 0.16001 0.16003 0.16009 0.16011 0.16025 Eigenvalues --- 0.16069 0.16116 0.16181 0.16369 0.17280 Eigenvalues --- 0.17879 0.19654 0.21100 0.21987 0.22148 Eigenvalues --- 0.22548 0.22769 0.22967 0.23843 0.24199 Eigenvalues --- 0.24538 0.24763 0.24949 0.25028 0.25164 Eigenvalues --- 0.25316 0.25751 0.25866 0.26429 0.27849 Eigenvalues --- 0.28166 0.28945 0.30610 0.32229 0.32288 Eigenvalues --- 0.33062 0.33712 0.34219 0.34454 0.34467 Eigenvalues --- 0.34567 0.34649 0.34918 0.35128 0.35342 Eigenvalues --- 0.35366 0.35415 0.35479 0.35559 0.35587 Eigenvalues --- 0.35687 0.35925 0.36025 0.36168 0.36231 Eigenvalues --- 0.37365 0.40975 0.41823 0.42303 0.42499 Eigenvalues --- 0.43256 0.44923 0.45348 0.45697 0.46141 Eigenvalues --- 0.46555 0.46762 0.47179 0.47469 0.47712 Eigenvalues --- 0.49069 0.49350 0.49827 0.50135 0.52375 Eigenvalues --- 0.52980 0.53919 0.55158 0.56483 0.61478 Eigenvalues --- 0.63428 0.67038 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.87458376D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46105 0.53895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23615 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.452671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632364 2.627217 2 9 0 -3.562718 -1.019402 1.751022 3 9 0 -6.953503 -0.906463 -1.481400 4 8 0 -0.769918 0.276140 -1.203114 5 7 0 -2.139461 1.986224 0.764328 6 7 0 1.556499 -1.068163 0.257565 7 7 0 -1.855729 2.696819 -0.348924 8 7 0 -3.727031 3.486204 0.631626 9 7 0 8.614133 0.926829 -1.746313 10 6 0 -1.497960 -0.215956 -0.101462 11 6 0 -0.872969 -1.582245 0.305326 12 6 0 -1.382478 0.793793 1.068554 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802240 -2.536009 -0.888557 15 6 0 0.489482 -1.405527 0.914391 16 6 0 -3.934363 -0.804117 0.467457 17 6 0 -3.417751 -0.207611 -1.772132 18 6 0 2.656134 -0.963913 1.077844 19 6 0 -5.274463 -0.974723 0.158345 20 6 0 -4.752256 -0.367597 -2.134347 21 6 0 -3.261652 2.458889 1.325469 22 6 0 2.412124 -1.233177 2.402277 23 6 0 -5.660246 -0.748765 -1.156413 24 6 0 3.943313 -0.572075 0.491429 25 6 0 -2.836595 3.584771 -0.383117 26 6 0 5.139767 -0.644725 1.221765 27 6 0 3.983336 -0.109747 -0.833270 28 6 0 6.342743 -0.258758 0.652458 29 6 0 5.180916 0.277378 -1.414451 30 6 0 6.368267 0.205817 -0.671547 31 6 0 7.606043 0.603021 -1.263885 32 1 0 -1.530799 -2.008694 1.069477 33 1 0 -0.332066 1.063932 1.199503 34 1 0 -1.766369 0.383436 2.001130 35 1 0 -0.133945 -2.135045 -1.652027 36 1 0 -1.794041 -2.674789 -1.326895 37 1 0 -0.424284 -3.510966 -0.570051 38 1 0 -0.985781 1.225725 -1.277553 39 1 0 -2.686392 0.084282 -2.517594 40 1 0 -5.988678 -1.270796 0.917942 41 1 0 -5.088634 -0.201811 -3.152060 42 1 0 -3.687850 2.036024 2.224135 43 1 0 3.095438 -1.208799 3.239825 44 1 0 -2.900935 4.328226 -1.165529 45 1 0 5.137311 -1.016681 2.241309 46 1 0 3.057967 -0.056592 -1.396712 47 1 0 7.264292 -0.319298 1.222371 48 1 0 5.204654 0.636780 -2.438280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545414 4.266741 6.301803 0.000000 5 N 4.998337 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058259 4.821432 7 N 5.869588 4.597160 6.344561 2.787169 1.350844 8 N 7.094651 4.645485 5.845556 4.734479 2.188133 9 N 9.345174 12.817756 15.677451 9.422255 11.093486 10 C 3.815705 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593706 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109466 6.391004 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255427 9.944755 4.298644 5.639090 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557355 21 C 5.884146 3.517136 5.730085 4.167356 1.340747 22 C 1.712500 6.014031 10.144194 5.040067 5.810710 23 C 7.506173 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624118 11.079010 5.079911 6.604507 25 C 7.016476 5.126423 6.190828 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453868 7.753599 27 C 4.966885 8.028011 10.984957 4.783212 6.665888 28 C 6.077045 9.995178 13.481953 7.370158 8.774979 29 C 6.285577 9.388983 12.192215 5.954586 7.826568 30 C 6.759460 10.295361 13.392632 7.158296 8.809826 31 C 8.183991 11.681744 14.639202 8.382558 10.049963 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241218 3.883500 7.410340 2.566106 2.075254 34 H 3.293691 2.292897 6.379515 3.357321 2.058593 35 H 4.400846 4.958013 6.931443 2.533733 5.181287 36 H 4.822376 3.916899 5.456272 3.126040 5.120310 37 H 3.893467 4.630879 7.088349 3.855179 5.911134 38 H 5.144984 4.566560 6.340465 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781113 3.094370 5.749235 4.832965 2.128620 43 H 2.449356 6.825207 11.106872 6.073363 6.613655 44 H 7.958084 6.127099 6.627598 4.578432 3.128764 45 H 4.435177 8.713833 12.651422 6.959223 8.009390 46 H 4.893490 7.393828 10.047835 3.847193 5.988026 47 H 6.780615 10.862493 14.484503 8.413445 9.693081 48 H 7.109494 9.856977 12.293006 6.111564 8.124883 6 7 8 9 10 6 N 0.000000 7 N 5.117246 0.000000 8 N 6.985547 2.255300 0.000000 9 N 7.603008 10.709975 12.826119 0.000000 10 C 3.191376 2.945079 4.383168 10.308537 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572418 2.419651 3.596792 10.386213 1.549796 13 C 4.631539 3.311427 4.126006 11.733792 1.531782 14 C 3.005298 5.365028 6.865305 10.069512 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152560 4.298464 12.859305 2.570149 17 C 5.440898 3.591817 4.417915 12.085275 2.544956 18 C 1.375836 5.982769 7.794065 6.859192 4.382546 19 C 6.832321 5.042349 4.745356 14.146969 3.860726 20 C 6.783246 4.579110 4.853192 13.434526 3.840059 21 C 6.065895 2.199277 1.324150 12.361931 3.507354 22 C 2.314976 6.420946 7.943362 7.767969 4.753127 23 C 7.360894 5.196002 4.986920 14.384489 4.326827 24 C 2.449015 6.709750 8.678909 5.391732 5.485052 25 C 6.431138 1.323528 1.353623 11.833940 4.039405 26 C 3.734808 7.910116 9.799640 4.832235 6.781902 27 C 2.828077 6.496620 8.632876 4.832435 5.530952 28 C 4.870238 8.772294 10.743628 3.509834 7.876983 29 C 4.212187 7.516875 9.686822 3.509829 6.824567 30 C 5.063535 8.599028 10.694590 2.592083 7.898128 31 C 6.457914 9.733769 11.846699 1.163544 9.214381 32 H 3.327943 4.925372 5.933722 10.930033 2.141516 33 H 2.999959 2.717626 4.208999 9.419719 2.165626 34 H 4.023507 3.298860 3.917513 11.049590 2.202773 35 H 2.764486 5.292403 7.051509 9.268918 2.819166 36 H 4.039539 5.460256 6.747599 11.021690 2.763188 37 H 3.252036 6.374521 7.830233 10.137584 3.497063 38 H 3.752558 1.945065 4.033508 9.615998 1.929756 39 H 5.199208 3.495494 4.751167 11.358109 2.709281 40 H 7.576731 5.867554 5.275042 15.005663 4.724238 41 H 7.518902 5.168298 5.456344 13.820846 4.711611 42 H 6.403637 3.227065 2.154215 12.974343 3.908380 43 H 3.358867 7.255827 8.682848 7.738119 5.766217 44 H 7.142473 2.102567 2.149697 12.020966 4.873413 45 H 4.093911 8.330785 10.071922 5.636191 7.082130 46 H 2.452410 5.729183 7.918444 5.653347 4.739150 47 H 5.836999 9.733484 11.646459 3.491130 8.862295 48 H 4.845972 7.645794 9.865016 3.491060 7.149329 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404544 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401269 22 C 3.912913 4.504047 6.154576 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528356 6.982785 5.318051 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154006 6.680755 8.288421 6.583149 4.722123 27 C 5.200803 5.764137 6.971628 5.365774 4.115869 28 C 7.344292 7.807692 9.382831 7.655807 5.970290 29 C 6.562420 7.036344 8.237093 6.632485 5.501384 30 C 7.522430 7.965408 9.363142 7.679900 6.298551 31 C 8.895586 9.288174 10.656926 8.982961 7.708734 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077378 35 H 2.164019 4.187899 3.522084 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049980 3.426969 5.635898 6.479562 41 H 5.624140 5.704419 3.426537 5.380065 7.007163 42 H 4.969634 2.862385 3.711731 6.238516 5.568645 43 H 4.949647 5.364376 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339665 6.867374 8.570081 6.883507 4.849147 46 H 4.547176 5.149587 6.111827 4.615942 3.709169 47 H 8.285591 8.719476 10.374906 8.627790 6.868245 48 H 7.027727 7.464104 8.476816 6.967855 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090198 6.840840 4.147683 4.709697 22 C 6.648723 7.243267 1.373378 8.011595 8.523997 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085672 25 C 4.603358 4.080351 7.279767 5.198593 4.728401 26 C 9.106823 9.076651 2.508191 10.473583 10.449517 27 C 8.053819 7.461040 2.478592 9.350846 8.835714 28 C 10.293229 10.057261 3.777471 11.649732 11.440155 29 C 9.370140 8.619758 3.758572 10.646896 9.980088 30 C 10.414485 9.856386 4.267150 11.731819 11.230967 31 C 11.754087 11.065237 5.695662 13.054480 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468656 3.613350 5.446781 5.718559 34 H 2.909061 4.160998 4.714483 4.188935 5.155749 35 H 4.550469 3.809568 4.075327 5.572139 4.968431 36 H 3.361562 2.986911 5.339843 4.148434 3.837467 37 H 4.552374 4.617141 4.323426 5.521533 5.573072 38 H 3.982394 2.865927 4.858596 5.029570 4.178409 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348595 4.590969 7.110538 3.981133 5.089864 43 H 7.567556 8.279114 2.219712 8.922195 9.548595 44 H 5.484119 4.605310 7.995028 5.958820 5.139722 45 H 9.245918 9.484270 2.740925 10.618170 10.833799 46 H 7.275067 6.488348 2.666107 8.525876 7.851140 47 H 11.234537 11.094393 4.655269 12.600878 12.476671 48 H 9.697480 8.689224 4.628207 10.915645 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711904 8.835276 0.000000 24 C 7.860908 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229773 8.000709 0.000000 26 C 8.956953 3.029838 11.059242 1.403628 9.169876 27 C 7.984228 3.768231 9.670131 1.403630 7.769398 28 C 10.004147 4.411477 12.148411 2.425153 10.005268 29 C 9.140192 4.951303 10.892674 2.426029 8.734013 30 C 10.089586 5.212501 12.076069 2.799649 9.809689 31 C 11.325007 6.617337 13.335415 4.228188 10.895653 32 H 4.797988 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775441 6.101289 4.632143 3.889984 34 H 2.645731 4.498240 5.139478 5.982697 4.132621 35 H 6.304940 4.871675 5.719039 4.864289 6.452189 36 H 5.961843 5.803171 4.322751 6.375338 6.415584 37 H 6.876250 4.697687 5.948855 5.370263 7.496910 38 H 3.670968 5.579705 5.075816 5.536908 3.128998 39 H 4.553988 7.206643 3.374994 7.310131 4.102679 40 H 4.638243 8.531011 2.164101 9.965669 5.933373 41 H 5.519552 9.390194 2.146743 9.746187 5.203549 42 H 1.080768 6.923085 4.803488 8.248582 3.149764 43 H 7.584807 1.081203 9.808188 2.945843 8.443520 44 H 3.135220 8.478623 5.778383 8.579172 1.081218 45 H 9.135695 2.738507 11.322700 2.164575 9.573094 46 H 7.326356 4.029117 8.748948 2.148171 7.002339 47 H 10.886893 5.076503 13.148640 3.409850 10.947477 48 H 9.442681 5.892873 11.027646 3.411086 8.807725 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134503 8.076438 7.512865 8.386326 33 H 5.732448 4.912472 6.826554 6.151780 7.009397 34 H 7.025613 6.429320 8.245547 7.742236 8.564290 35 H 6.188034 4.660922 7.125911 5.841573 6.979953 36 H 7.661234 6.340440 8.715635 7.574495 8.680474 37 H 6.510346 5.573570 7.606842 6.817832 7.743612 38 H 6.875137 5.164590 7.722428 6.240693 7.449126 39 H 8.704196 6.881850 9.575605 7.946619 9.241727 40 H 11.150182 10.190969 12.375729 11.515066 12.545954 41 H 11.133135 9.364074 12.047987 10.426531 11.729436 42 H 9.279978 8.532242 10.409083 9.746136 10.623565 43 H 2.927461 4.311193 4.259347 5.312272 5.292578 44 H 9.751015 8.197511 10.478125 9.043653 10.156593 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324319 3.300743 0.000000 34 H 9.927268 2.577937 1.778457 0.000000 35 H 8.219189 3.061658 4.289981 4.727908 0.000000 36 H 9.955379 2.501116 4.743216 4.519874 1.775655 37 H 9.049445 2.483797 4.906070 4.855773 1.774296 38 H 8.614370 4.033245 2.566969 3.473979 3.487209 39 H 10.381479 4.310803 4.507702 4.621126 3.491362 40 H 13.895611 4.521078 6.125969 4.662368 6.452098 41 H 12.859540 5.808993 6.569867 6.159166 5.525978 42 H 11.906796 4.727140 3.640896 2.544183 6.712131 43 H 6.626587 5.172264 4.590861 5.263720 5.934397 44 H 11.148247 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842585 5.943769 7.048320 6.647927 46 H 4.597579 5.563233 4.414547 5.917193 3.817519 47 H 2.673750 8.957179 7.721302 9.091377 8.142052 48 H 2.673390 8.041717 6.638613 8.268477 6.066452 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134729 4.672886 2.394300 0.000000 40 H 4.960391 6.180208 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501032 4.303223 42 H 6.195812 7.016227 4.496619 5.224577 4.234975 43 H 6.849166 5.674820 6.556673 8.261326 9.376362 44 H 7.091789 8.242653 3.647723 4.459279 6.724883 45 H 7.970259 6.712417 7.409657 9.223318 11.207297 46 H 5.513783 4.974147 4.243869 5.854390 9.416671 47 H 9.700540 8.515499 8.757877 10.637967 13.290570 48 H 7.821981 7.237335 6.325790 7.910762 11.840344 41 42 43 44 45 41 H 0.000000 42 H 5.989455 0.000000 43 H 10.433085 7.587721 0.000000 44 H 5.408656 4.166922 9.274820 0.000000 45 H 11.589753 9.338243 2.281050 10.236600 0.000000 46 H 8.334832 7.936978 4.777705 7.401931 4.298911 47 H 13.105122 11.247244 4.716002 11.429496 2.459395 48 H 10.352028 10.137683 6.332127 8.997068 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353855672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811286566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1935. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2393 720. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001313 -0.000001722 -0.000001455 2 9 0.000000869 -0.000001237 0.000001132 3 9 -0.000000682 0.000000877 0.000002718 4 8 -0.000000584 0.000000812 0.000000521 5 7 0.000000349 -0.000000413 0.000002161 6 7 0.000000236 -0.000000156 -0.000001515 7 7 -0.000000329 0.000000166 0.000002947 8 7 0.000000012 -0.000000277 0.000004114 9 7 -0.000000788 0.000001243 -0.000003459 10 6 -0.000000087 0.000000030 0.000000706 11 6 0.000000140 -0.000000216 -0.000000687 12 6 0.000000451 -0.000000643 0.000001227 13 6 -0.000000171 0.000000250 0.000001081 14 6 -0.000000371 0.000000560 -0.000001270 15 6 0.000000349 -0.000000648 -0.000001008 16 6 0.000000237 -0.000000350 0.000001227 17 6 -0.000000782 0.000001124 0.000001591 18 6 0.000000601 -0.000000678 -0.000001812 19 6 0.000000033 -0.000000197 0.000001841 20 6 -0.000001030 0.000001329 0.000002046 21 6 0.000000870 -0.000001253 0.000003273 22 6 0.000001131 -0.000001580 -0.000001898 23 6 -0.000000493 0.000000675 0.000002256 24 6 0.000000271 -0.000000280 -0.000002247 25 6 0.000000071 0.000000080 0.000003572 26 6 0.000000536 -0.000000745 -0.000002849 27 6 -0.000000404 0.000000553 -0.000001861 28 6 0.000000327 -0.000000343 -0.000003178 29 6 -0.000000610 0.000000973 -0.000002225 30 6 -0.000000250 0.000000527 -0.000002886 31 6 -0.000000708 0.000000899 -0.000003123 32 1 0.000000547 -0.000000749 -0.000000560 33 1 0.000000540 -0.000000831 0.000000891 34 1 0.000000971 -0.000001366 0.000001097 35 1 -0.000000751 0.000001077 -0.000001316 36 1 -0.000000576 0.000000842 -0.000000891 37 1 -0.000000213 0.000000353 -0.000002097 38 1 -0.000000576 0.000000801 0.000001305 39 1 -0.000001195 0.000001622 0.000001361 40 1 0.000000476 -0.000000703 0.000002020 41 1 -0.000001482 0.000002015 0.000002297 42 1 0.000000976 -0.000001517 0.000003150 43 1 0.000001548 -0.000002116 -0.000002277 44 1 -0.000000635 0.000000772 0.000004254 45 1 0.000001083 -0.000001428 -0.000003066 46 1 -0.000000654 0.000000944 -0.000001473 47 1 0.000000590 -0.000000724 -0.000003615 48 1 -0.000001158 0.000001650 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000040 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= -6.68D-11 DEPred=-4.45D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00074 0.00203 0.00319 0.00383 0.00598 Eigenvalues --- 0.00672 0.01021 0.01243 0.01496 0.01544 Eigenvalues --- 0.01820 0.01900 0.01936 0.02045 0.02064 Eigenvalues --- 0.02123 0.02130 0.02167 0.02173 0.02177 Eigenvalues --- 0.02189 0.02197 0.02202 0.02221 0.02225 Eigenvalues --- 0.02244 0.02257 0.02267 0.02306 0.02448 Eigenvalues --- 0.02489 0.02512 0.02743 0.03540 0.04075 Eigenvalues --- 0.04952 0.05184 0.05399 0.05621 0.05663 Eigenvalues --- 0.05684 0.05945 0.06634 0.06714 0.07012 Eigenvalues --- 0.07876 0.08523 0.08771 0.09220 0.12822 Eigenvalues --- 0.14355 0.15040 0.15804 0.15962 0.15994 Eigenvalues --- 0.16001 0.16003 0.16011 0.16012 0.16031 Eigenvalues --- 0.16063 0.16145 0.16225 0.16373 0.17322 Eigenvalues --- 0.17895 0.19824 0.20930 0.22086 0.22344 Eigenvalues --- 0.22648 0.22801 0.23254 0.23936 0.24240 Eigenvalues --- 0.24683 0.24739 0.24944 0.25032 0.25159 Eigenvalues --- 0.25419 0.25782 0.25873 0.26464 0.27869 Eigenvalues --- 0.28468 0.28922 0.30641 0.32258 0.32451 Eigenvalues --- 0.33090 0.33836 0.34250 0.34456 0.34478 Eigenvalues --- 0.34610 0.34649 0.34920 0.35198 0.35344 Eigenvalues --- 0.35365 0.35428 0.35491 0.35560 0.35632 Eigenvalues --- 0.35693 0.35928 0.36048 0.36173 0.36249 Eigenvalues --- 0.37453 0.41206 0.41896 0.42351 0.43051 Eigenvalues --- 0.43346 0.44956 0.45300 0.45678 0.46200 Eigenvalues --- 0.46563 0.46962 0.47251 0.47476 0.47744 Eigenvalues --- 0.49172 0.49413 0.49952 0.50553 0.52421 Eigenvalues --- 0.53054 0.53960 0.55458 0.56559 0.61501 Eigenvalues --- 0.63487 0.67367 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.18280245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68385 0.31615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 0.00000 -0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 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-0.00160 D96 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13909 -0.00000 0.00000 -0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.681392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632347 2.627220 2 9 0 -3.562721 -1.019417 1.751016 3 9 0 -6.953498 -0.906471 -1.481415 4 8 0 -0.769918 0.276153 -1.203103 5 7 0 -2.139474 1.986224 0.764340 6 7 0 1.556502 -1.068159 0.257565 7 7 0 -1.855737 2.696825 -0.348907 8 7 0 -3.727049 3.486198 0.631634 9 7 0 8.614142 0.926797 -1.746327 10 6 0 -1.497962 -0.215950 -0.101457 11 6 0 -0.872967 -1.582239 0.305327 12 6 0 -1.382488 0.793795 1.068564 13 6 0 -2.971773 -0.418657 -0.466351 14 6 0 -0.802235 -2.535999 -0.888559 15 6 0 0.489484 -1.405518 0.914392 16 6 0 -3.934364 -0.804125 0.467452 17 6 0 -3.417747 -0.207602 -1.772132 18 6 0 2.656137 -0.963906 1.077844 19 6 0 -5.274462 -0.974734 0.158334 20 6 0 -4.752251 -0.367591 -2.134353 21 6 0 -3.261669 2.458882 1.325476 22 6 0 2.412126 -1.233163 2.402278 23 6 0 -5.660242 -0.748770 -1.156424 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836606 3.584773 -0.383102 26 6 0 5.139768 -0.644709 1.221768 27 6 0 3.983343 -0.109770 -0.833280 28 6 0 6.342746 -0.258750 0.652458 29 6 0 5.180924 0.277348 -1.414464 30 6 0 6.368273 0.205802 -0.671555 31 6 0 7.606050 0.602997 -1.263896 32 1 0 -1.530795 -2.008692 1.069477 33 1 0 -0.332077 1.063937 1.199519 34 1 0 -1.766382 0.383433 2.001137 35 1 0 -0.133944 -2.135029 -1.652029 36 1 0 -1.794036 -2.674782 -1.326896 37 1 0 -0.424273 -3.510955 -0.570057 38 1 0 -0.985782 1.225738 -1.277539 39 1 0 -2.686388 0.084300 -2.517590 40 1 0 -5.988678 -1.270816 0.917927 41 1 0 -5.088626 -0.201799 -3.152065 42 1 0 -3.687872 2.036011 2.224137 43 1 0 3.095439 -1.208782 3.239827 44 1 0 -2.900946 4.328232 -1.165511 45 1 0 5.137310 -1.016646 2.241319 46 1 0 3.057976 -0.056626 -1.396726 47 1 0 7.264293 -0.319278 1.222376 48 1 0 5.204665 0.636731 -2.438299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771411 4.686014 0.000000 4 O 4.545406 4.266741 6.301803 0.000000 5 N 4.998329 3.468868 6.048630 2.944632 0.000000 6 N 2.562168 5.332843 8.687363 3.058260 4.821443 7 N 5.869578 4.597165 6.344563 2.787168 1.350844 8 N 7.094645 4.645491 5.845553 4.734477 2.188133 9 N 9.345175 12.817767 15.677451 9.422261 11.093515 10 C 3.815700 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105087 6.373537 2.395747 3.814271 12 C 3.593699 2.916658 6.358415 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826796 14 C 3.952760 4.109460 6.391000 2.829873 4.997077 15 C 1.749151 4.155645 7.834981 2.982935 4.293932 16 C 5.235167 1.353516 3.594958 3.737844 3.331040 17 C 6.233378 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255433 9.944757 4.298642 5.639099 19 C 6.554959 2.338523 2.347892 4.869205 4.354615 20 C 7.394581 4.115331 2.358433 4.140122 4.557353 21 C 5.884141 3.517141 5.730081 4.167354 1.340747 22 C 1.712500 6.014036 10.144196 5.040061 5.810710 23 C 7.506175 3.595281 1.342758 4.996791 4.854414 24 C 3.975697 7.624125 11.079011 5.079912 6.604522 25 C 7.016467 5.126429 6.190829 3.986298 2.087577 26 C 4.702662 8.726616 12.394466 6.453865 7.753606 27 C 4.966885 8.028022 10.984958 4.783220 6.665918 28 C 6.077046 9.995185 13.481953 7.370157 8.774992 29 C 6.285578 9.388994 12.192215 5.954595 7.826600 30 C 6.759461 10.295371 13.392632 7.158300 8.809850 31 C 8.183992 11.681754 14.639202 8.382563 10.049990 32 H 2.797390 2.360484 6.093246 3.311205 4.052525 33 H 3.241206 3.883500 7.410339 2.566106 2.075254 34 H 3.293688 2.292899 6.379513 3.357321 2.058593 35 H 4.400851 4.958006 6.931434 2.533732 5.181286 36 H 4.822379 3.916889 5.456267 3.126046 5.120310 37 H 3.893474 4.630874 7.088348 3.855179 5.911134 38 H 5.144974 4.566561 6.340466 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832427 40 H 6.973155 2.577306 2.611602 5.841861 5.044629 41 H 8.347285 5.199720 2.601035 4.762156 5.368722 42 H 5.781111 3.094373 5.749229 4.832963 2.128620 43 H 2.449356 6.825212 11.106874 6.073356 6.613654 44 H 7.958074 6.127106 6.627601 4.578431 3.128764 45 H 4.435177 8.713837 12.651423 6.959218 8.009387 46 H 4.893491 7.393840 10.047836 3.847207 5.988065 47 H 6.780615 10.862499 14.484504 8.413443 9.693088 48 H 7.109495 9.856990 12.293007 6.111576 8.124924 6 7 8 9 10 6 N 0.000000 7 N 5.117254 0.000000 8 N 6.985557 2.255300 0.000000 9 N 7.603008 10.710002 12.826154 0.000000 10 C 3.191380 2.945079 4.383167 10.308546 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572429 2.419651 3.596791 10.386237 1.549796 13 C 4.631541 3.311429 4.126004 11.733798 1.531782 14 C 3.005294 5.365029 6.865303 10.069502 2.546801 15 C 1.297597 4.891340 6.464363 8.861670 2.529222 16 C 5.501215 4.152564 4.298466 12.859312 2.570148 17 C 5.440899 3.591816 4.417909 12.085276 2.544956 18 C 1.375836 5.982773 7.794074 6.859193 4.382548 19 C 6.832323 5.042353 4.745358 14.146975 3.860725 20 C 6.783246 4.579110 4.853185 13.434525 3.840059 21 C 6.065906 2.199277 1.324150 12.361964 3.507353 22 C 2.314975 6.420941 7.943363 7.767970 4.753125 23 C 7.360894 5.196005 4.986917 14.384490 4.326827 24 C 2.449015 6.709761 8.678925 5.391732 5.485057 25 C 6.431145 1.323528 1.353623 11.833971 4.039404 26 C 3.734809 7.910118 9.799648 4.832235 6.781904 27 C 2.828076 6.496649 8.632908 4.832435 5.530962 28 C 4.870238 8.772302 10.743642 3.509834 7.876987 29 C 4.212186 7.516907 9.686859 3.509829 6.824577 30 C 5.063535 8.599049 10.694617 2.592083 7.898135 31 C 6.457914 9.733794 11.846731 1.163544 9.214390 32 H 3.327943 4.925373 5.933722 10.930032 2.141516 33 H 2.999973 2.717626 4.209000 9.419748 2.165626 34 H 4.023520 3.298860 3.917513 11.049616 2.202773 35 H 2.764484 5.292402 7.051505 9.268909 2.819164 36 H 4.039536 5.460260 6.747597 11.021681 2.763190 37 H 3.252027 6.374522 7.830232 10.137564 3.497063 38 H 3.752561 1.945065 4.033506 9.616011 1.929757 39 H 5.199208 3.495491 4.751158 11.358109 2.709281 40 H 7.576733 5.867559 5.275046 15.005669 4.724237 41 H 7.518902 5.168296 5.456335 13.820842 4.711611 42 H 6.403649 3.227065 2.154215 12.974378 3.908378 43 H 3.358867 7.255820 8.682848 7.738121 5.766215 44 H 7.142480 2.102568 2.149697 12.020996 4.873414 45 H 4.093913 8.330777 10.071919 5.636191 7.082129 46 H 2.452408 5.729222 7.918485 5.653347 4.739164 47 H 5.836999 9.733486 11.646468 3.491131 8.862298 48 H 4.845971 7.645836 9.865063 3.491060 7.149343 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892236 3.854951 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827321 4.486854 17 C 3.561092 3.635193 1.395888 3.611515 4.890693 18 C 3.665200 4.404553 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851222 5.829261 20 C 4.740913 4.791951 2.440275 4.675107 6.152067 21 C 4.803880 2.523854 3.402192 5.991627 5.401271 22 C 3.912913 4.504048 6.154577 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528370 6.982788 5.318046 3.578056 25 C 5.570263 3.465740 4.006577 6.469776 6.135909 26 C 6.154007 6.680763 8.288422 6.583149 4.722124 27 C 5.200801 5.764163 6.971634 5.365761 4.115868 28 C 7.344293 7.807704 9.382833 7.655805 5.970290 29 C 6.562419 7.036372 8.237100 6.632472 5.501384 30 C 7.522429 7.965428 9.363146 7.679892 6.298551 31 C 8.895586 9.288196 10.656932 8.982952 7.708734 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745511 1.088790 2.860911 4.219360 3.077384 35 H 2.164019 4.187899 3.522079 1.090998 2.739958 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728871 39 H 3.746293 3.881242 2.131195 3.615210 4.907568 40 H 5.161663 5.049980 3.426969 5.635891 6.479564 41 H 5.624141 5.704417 3.426537 5.380065 7.007163 42 H 4.969633 2.862384 3.711727 6.238513 5.568650 43 H 4.949647 5.364376 7.153399 5.830689 3.498193 44 H 6.419481 4.448488 4.798625 7.183241 6.978317 45 H 6.339667 6.867373 8.570081 6.883513 4.849148 46 H 4.547173 5.149620 6.111835 4.615923 3.709168 47 H 8.285592 8.719484 10.374908 8.627790 6.868246 48 H 7.027725 7.464137 8.476824 6.967837 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440340 4.090192 6.840850 4.147683 4.709691 22 C 6.648726 7.243266 1.373378 8.011598 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709851 1.467735 9.232580 9.085671 25 C 4.603362 4.080348 7.279772 5.198597 4.728398 26 C 9.106826 9.076650 2.508191 10.473586 10.449516 27 C 8.053826 7.461042 2.478592 9.350851 8.835715 28 C 10.293233 10.057261 3.777471 11.649735 11.440154 29 C 9.370148 8.619760 3.758572 10.646902 9.980088 30 C 10.414491 9.856387 4.267150 11.731823 11.230967 31 C 11.754094 11.065238 5.695663 13.054485 12.426880 32 H 2.755097 3.857364 4.315327 3.989273 4.830685 33 H 4.123354 4.468655 3.613360 5.446781 5.718558 34 H 2.909060 4.160996 4.714495 4.188934 5.155747 35 H 4.550462 3.809563 4.075327 5.572130 4.968424 36 H 3.361554 2.986914 5.339842 4.148426 3.837468 37 H 4.552371 4.617143 4.323420 5.521531 5.573073 38 H 3.982395 2.865927 4.858595 5.029572 4.178410 39 H 3.355178 1.084343 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857443 3.404513 1.084608 42 H 3.348593 4.590962 7.110551 3.981130 5.089856 43 H 7.567559 8.279112 2.219712 8.922199 9.548594 44 H 5.484123 4.605308 7.995032 5.958825 5.139721 45 H 9.245920 9.484268 2.740926 10.618172 10.833798 46 H 7.275076 6.488352 2.666107 8.525882 7.851142 47 H 11.234540 11.094392 4.655269 12.600880 12.476669 48 H 9.697489 8.689227 4.628207 10.915651 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711900 8.835277 0.000000 24 C 7.860926 2.536323 9.745510 0.000000 25 C 2.089868 7.649839 5.229774 8.000721 0.000000 26 C 8.956963 3.029837 11.059243 1.403628 9.169879 27 C 7.984259 3.768232 9.670133 1.403630 7.769428 28 C 10.004163 4.411477 12.148412 2.425153 10.005277 29 C 9.140227 4.951304 10.892676 2.426029 8.734047 30 C 10.089613 5.212502 12.076071 2.799649 9.809713 31 C 11.325038 6.617338 13.335417 4.228188 10.895681 32 H 4.797987 4.233725 4.857404 5.688928 5.924693 33 H 3.247191 3.775440 6.101288 4.632161 3.889984 34 H 2.645731 4.498246 5.139477 5.982714 4.132621 35 H 6.304937 4.871678 5.719031 4.864287 6.452186 36 H 5.961839 5.803171 4.322747 6.375334 6.415585 37 H 6.876249 4.697688 5.948854 5.370252 7.496910 38 H 3.670967 5.579698 5.075818 5.536911 3.128996 39 H 4.553981 7.206640 3.374994 7.310130 4.102672 40 H 4.638245 8.531015 2.164101 9.965674 5.933378 41 H 5.519544 9.390193 2.146743 9.746185 5.203544 42 H 1.080768 6.923092 4.803482 8.248601 3.149764 43 H 7.584809 1.081203 9.808190 2.945843 8.443516 44 H 3.135220 8.478618 5.778386 8.579182 1.081219 45 H 9.135695 2.738506 11.322700 2.164575 9.573087 46 H 7.326396 4.029118 8.748950 2.148171 7.002380 47 H 10.886904 5.076503 13.148641 3.409850 10.947481 48 H 9.442724 5.892874 11.027648 3.411086 8.807771 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134501 8.076438 7.512864 8.386325 33 H 5.732456 4.912505 6.826568 6.151814 7.009423 34 H 7.025624 6.429347 8.245562 7.742264 8.564312 35 H 6.188037 4.660909 7.125910 5.841560 6.979946 36 H 7.661235 6.340430 8.715634 7.574484 8.680468 37 H 6.510343 5.573547 7.606835 6.817808 7.743595 38 H 6.875134 5.164605 7.722430 6.240710 7.449135 39 H 8.704193 6.881851 9.575602 7.946620 9.241726 40 H 11.150186 10.190974 12.375733 11.515072 12.545959 41 H 11.133132 9.364073 12.047984 10.426529 11.729433 42 H 9.279991 8.532274 10.409102 9.746171 10.623594 43 H 2.927460 4.311195 4.259347 5.312274 5.292580 44 H 9.751016 8.197540 10.478132 9.043686 10.156616 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324346 3.300740 0.000000 34 H 9.927292 2.577936 1.778456 0.000000 35 H 8.219181 3.061659 4.289985 4.727910 0.000000 36 H 9.955371 2.501115 4.743218 4.519872 1.775655 37 H 9.049426 2.483798 4.906071 4.855775 1.774296 38 H 8.614382 4.033245 2.566969 3.473979 3.487209 39 H 10.381478 4.310808 4.507701 4.621124 3.491359 40 H 13.895617 4.521079 6.125970 4.662367 6.452089 41 H 12.859537 5.808997 6.569865 6.159163 5.525972 42 H 11.906829 4.727139 3.640897 2.544183 6.712127 43 H 6.626589 5.172264 4.590858 5.263725 5.934401 44 H 11.148274 6.857776 4.779966 5.184239 7.047464 45 H 4.583062 6.842586 5.943767 7.048324 6.647936 46 H 4.597579 5.563231 4.414590 5.917225 3.817498 47 H 2.673750 8.957179 7.721310 9.091389 8.142055 48 H 2.673390 8.041715 6.638654 8.268509 6.066433 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134738 4.672890 2.394299 0.000000 40 H 4.960380 6.180204 6.006815 4.954214 0.000000 41 H 4.505687 6.274828 4.731283 2.501031 4.303223 42 H 6.195807 7.016226 4.496617 5.224569 4.234974 43 H 6.849166 5.674821 6.556665 8.261322 9.376367 44 H 7.091791 8.242652 3.647722 4.459273 6.724890 45 H 7.970265 6.712423 7.409649 9.223315 11.207300 46 H 5.513767 4.974116 4.243894 5.854393 9.416678 47 H 9.700541 8.515496 8.757875 10.637964 13.290574 48 H 7.821966 7.237304 6.325814 7.910764 11.840351 41 42 43 44 45 41 H 0.000000 42 H 5.989445 0.000000 43 H 10.433083 7.587728 0.000000 44 H 5.408652 4.166922 9.274813 0.000000 45 H 11.589751 9.338246 2.281046 10.236589 0.000000 46 H 8.334831 7.937017 4.777708 7.401971 4.298911 47 H 13.105119 11.247258 4.716001 11.429498 2.459395 48 H 10.352025 10.137726 6.332130 8.997115 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349901793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0807332724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3335 2811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2811 2472. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001190 -0.000001741 -0.000001534 2 9 0.000000820 -0.000001203 0.000000953 3 9 -0.000000702 0.000000875 0.000002727 4 8 -0.000000568 0.000000743 0.000000498 5 7 0.000000328 -0.000000672 0.000002515 6 7 0.000000135 -0.000000147 -0.000001364 7 7 -0.000000063 0.000000221 0.000002505 8 7 0.000000438 -0.000000557 0.000004031 9 7 -0.000000840 0.000001259 -0.000003433 10 6 0.000000066 -0.000000045 0.000000631 11 6 0.000000195 -0.000000131 -0.000000527 12 6 0.000000544 -0.000000763 0.000001187 13 6 -0.000000214 0.000000295 0.000001112 14 6 -0.000000363 0.000000522 -0.000001299 15 6 0.000000523 -0.000000645 -0.000001051 16 6 0.000000204 -0.000000416 0.000001575 17 6 -0.000000897 0.000001113 0.000001428 18 6 0.000000377 -0.000000733 -0.000001970 19 6 0.000000162 -0.000000179 0.000001943 20 6 -0.000001005 0.000001332 0.000002046 21 6 0.000000509 -0.000000795 0.000003150 22 6 0.000001216 -0.000001577 -0.000001869 23 6 -0.000000504 0.000000715 0.000002093 24 6 0.000000287 -0.000000281 -0.000002203 25 6 -0.000000482 0.000000292 0.000003913 26 6 0.000000705 -0.000000766 -0.000002808 27 6 -0.000000401 0.000000634 -0.000002039 28 6 0.000000292 -0.000000394 -0.000003108 29 6 -0.000000660 0.000000988 -0.000002208 30 6 -0.000000316 0.000000521 -0.000002873 31 6 -0.000000595 0.000000908 -0.000003171 32 1 0.000000540 -0.000000737 -0.000000591 33 1 0.000000570 -0.000000793 0.000000889 34 1 0.000000934 -0.000001386 0.000001116 35 1 -0.000000737 0.000001084 -0.000001320 36 1 -0.000000597 0.000000846 -0.000000899 37 1 -0.000000229 0.000000368 -0.000002088 38 1 -0.000000615 0.000000838 0.000001333 39 1 -0.000001153 0.000001612 0.000001369 40 1 0.000000446 -0.000000697 0.000002029 41 1 -0.000001479 0.000002002 0.000002316 42 1 0.000001045 -0.000001519 0.000003113 43 1 0.000001599 -0.000002111 -0.000002219 44 1 -0.000000559 0.000000674 0.000004273 45 1 0.000001068 -0.000001449 -0.000003089 46 1 -0.000000645 0.000000953 -0.000001436 47 1 0.000000593 -0.000000739 -0.000003633 48 1 -0.000001160 0.000001678 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004273 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000035 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= 9.09D-13 DEPred=-8.68D-12 R=-1.05D-01 Trust test=-1.05D-01 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00124 0.00226 0.00276 0.00334 0.00606 Eigenvalues --- 0.00666 0.01018 0.01280 0.01496 0.01543 Eigenvalues --- 0.01813 0.01904 0.01941 0.02047 0.02064 Eigenvalues --- 0.02123 0.02130 0.02164 0.02174 0.02178 Eigenvalues --- 0.02188 0.02197 0.02203 0.02222 0.02225 Eigenvalues --- 0.02244 0.02257 0.02267 0.02316 0.02442 Eigenvalues --- 0.02474 0.02511 0.02748 0.03550 0.04058 Eigenvalues --- 0.04941 0.05086 0.05414 0.05616 0.05661 Eigenvalues --- 0.05682 0.05943 0.06596 0.06707 0.07008 Eigenvalues --- 0.07837 0.08524 0.08759 0.09210 0.12760 Eigenvalues --- 0.13898 0.15012 0.15633 0.15961 0.15991 Eigenvalues --- 0.16001 0.16003 0.16010 0.16011 0.16025 Eigenvalues --- 0.16071 0.16129 0.16185 0.16376 0.17292 Eigenvalues --- 0.17891 0.19582 0.21083 0.22038 0.22165 Eigenvalues --- 0.22560 0.22775 0.22963 0.23872 0.24199 Eigenvalues --- 0.24555 0.24746 0.24953 0.25028 0.25183 Eigenvalues --- 0.25327 0.25771 0.25864 0.26437 0.27856 Eigenvalues --- 0.28230 0.28965 0.30614 0.32213 0.32288 Eigenvalues --- 0.33055 0.33747 0.34222 0.34455 0.34471 Eigenvalues --- 0.34596 0.34652 0.34925 0.35159 0.35342 Eigenvalues --- 0.35368 0.35418 0.35482 0.35560 0.35598 Eigenvalues --- 0.35691 0.35925 0.36051 0.36173 0.36231 Eigenvalues --- 0.37417 0.41031 0.41837 0.42316 0.42565 Eigenvalues --- 0.43268 0.44933 0.45379 0.45658 0.46157 Eigenvalues --- 0.46560 0.46788 0.47254 0.47468 0.47721 Eigenvalues --- 0.49154 0.49374 0.49896 0.50245 0.52387 Eigenvalues --- 0.53092 0.53983 0.55150 0.56505 0.61486 Eigenvalues --- 0.63401 0.67031 1.26235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.94426596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23701405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76866 D7 1.34107 -0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 -0.00000 0.00000 0.00000 0.00000 0.01308 D10 -1.01153 0.00000 0.00000 -0.00000 -0.00000 -1.01153 D11 1.06849 0.00000 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0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.569478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632383 2.627218 2 9 0 -3.562713 -1.019381 1.751033 3 9 0 -6.953512 -0.906455 -1.481375 4 8 0 -0.769920 0.276118 -1.203129 5 7 0 -2.139444 1.986226 0.764306 6 7 0 1.556494 -1.068167 0.257568 7 7 0 -1.855711 2.696810 -0.348953 8 7 0 -3.727010 3.486209 0.631593 9 7 0 8.614121 0.926875 -1.746294 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872972 -1.582254 0.305330 12 6 0 -1.382466 0.793794 1.068538 13 6 0 -2.971774 -0.418664 -0.466348 14 6 0 -0.802246 -2.536027 -0.888546 15 6 0 0.489479 -1.405536 0.914394 16 6 0 -3.934362 -0.804107 0.467468 17 6 0 -3.417756 -0.207627 -1.772130 18 6 0 2.656131 -0.963922 1.077845 19 6 0 -5.274465 -0.974708 0.158363 20 6 0 -4.752264 -0.367608 -2.134338 21 6 0 -3.261633 2.458898 1.325444 22 6 0 2.412124 -1.233194 2.402277 23 6 0 -5.660252 -0.748761 -1.156396 24 6 0 3.943308 -0.572075 0.491433 25 6 0 -2.836575 3.584764 -0.383152 26 6 0 5.139770 -0.644779 1.221750 27 6 0 3.983320 -0.109684 -0.833245 28 6 0 6.342745 -0.258800 0.652447 29 6 0 5.180899 0.277454 -1.414422 30 6 0 6.368258 0.205840 -0.671535 31 6 0 7.606032 0.603057 -1.263869 32 1 0 -1.530804 -2.008694 1.069484 33 1 0 -0.332051 1.063929 1.199480 34 1 0 -1.766354 0.383447 2.001120 35 1 0 -0.133950 -2.135071 -1.652019 36 1 0 -1.794047 -2.674806 -1.326884 37 1 0 -0.424295 -3.510983 -0.570033 38 1 0 -0.985775 1.225703 -1.277573 39 1 0 -2.686399 0.084255 -2.517598 40 1 0 -5.988678 -1.270769 0.917966 41 1 0 -5.088645 -0.201830 -3.152051 42 1 0 -3.687831 2.036043 2.224114 43 1 0 3.095440 -1.208815 3.239825 44 1 0 -2.900915 4.328213 -1.165570 45 1 0 5.137321 -1.016789 2.241274 46 1 0 3.057945 -0.056488 -1.396673 47 1 0 7.264300 -0.319382 1.222345 48 1 0 5.204629 0.636906 -2.438233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545425 4.266741 6.301802 0.000000 5 N 4.998350 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332832 8.687363 3.058257 4.821417 7 N 5.869603 4.597159 6.344562 2.787169 1.350844 8 N 7.094665 4.645479 5.845549 4.734477 2.188133 9 N 9.345172 12.817741 15.677451 9.422246 11.093444 10 C 3.815712 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105091 6.373537 2.395748 3.814270 12 C 3.593719 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952749 4.109473 6.391010 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235165 1.353516 3.594958 3.737844 3.331036 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536709 6.255420 9.944754 4.298647 5.639079 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517129 5.730079 4.167354 1.340747 22 C 1.712500 6.014026 10.144192 5.040077 5.810713 23 C 7.506173 3.595281 1.342758 4.996790 4.854414 24 C 3.975696 7.624108 11.079009 5.079910 6.604486 25 C 7.016490 5.126419 6.190825 3.986298 2.087577 26 C 4.702662 8.726607 12.394467 6.453876 7.753605 27 C 4.966883 8.027992 10.984954 4.783194 6.665827 28 C 6.077045 9.995172 13.481954 7.370162 8.774975 29 C 6.285575 9.388963 12.192212 5.954569 7.826505 30 C 6.759458 10.295348 13.392632 7.158289 8.809790 31 C 8.183989 11.681729 14.639202 8.382550 10.049923 32 H 2.797387 2.360488 6.093240 3.311205 4.052526 33 H 3.241236 3.883499 7.410340 2.566106 2.075254 34 H 3.293699 2.292896 6.379515 3.357322 2.058593 35 H 4.400840 4.958018 6.931453 2.533731 5.181286 36 H 4.822371 3.916910 5.456281 3.126036 5.120312 37 H 3.893455 4.630885 7.088355 3.855178 5.911134 38 H 5.144996 4.566559 6.340466 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973148 2.577306 2.611602 5.841861 5.044624 41 H 8.347287 5.199720 2.601035 4.762155 5.368727 42 H 5.781123 3.094362 5.749228 4.832964 2.128620 43 H 2.449357 6.825202 11.106870 6.073373 6.613659 44 H 7.958099 6.127096 6.627595 4.578431 3.128764 45 H 4.435178 8.713835 12.651423 6.959239 8.009422 46 H 4.893488 7.393803 10.047830 3.847159 5.987935 47 H 6.780615 10.862491 14.484506 8.413455 9.693092 48 H 7.109491 9.856952 12.293003 6.111536 8.124797 6 7 8 9 10 6 N 0.000000 7 N 5.117233 0.000000 8 N 6.985532 2.255300 0.000000 9 N 7.603009 10.709931 12.826069 0.000000 10 C 3.191369 2.945080 4.383166 10.308525 0.000000 11 C 2.483722 4.438947 5.825916 10.025459 1.556547 12 C 3.572402 2.419651 3.596791 10.386179 1.549796 13 C 4.631536 3.311429 4.126002 11.733784 1.531782 14 C 3.005303 5.365029 6.865303 10.069528 2.546801 15 C 1.297598 4.891340 6.464358 8.861670 2.529222 16 C 5.501208 4.152560 4.298458 12.859295 2.570149 17 C 5.440898 3.591820 4.417912 12.085273 2.544956 18 C 1.375835 5.982761 7.794055 6.859192 4.382543 19 C 6.832319 5.042350 4.745349 14.146962 3.860726 20 C 6.783246 4.579113 4.853187 13.434527 3.840059 21 C 6.065880 2.199277 1.324150 12.361884 3.507352 22 C 2.314976 6.420951 7.943365 7.767966 4.753130 23 C 7.360893 5.196004 4.986913 14.384486 4.326827 24 C 2.449016 6.709731 8.678888 5.391731 5.485046 25 C 6.431124 1.323528 1.353623 11.833891 4.039404 26 C 3.734805 7.910125 9.799650 4.832235 6.781904 27 C 2.828082 6.496556 8.632809 4.832435 5.530932 28 C 4.870236 8.772293 10.743626 3.509834 7.876982 29 C 4.212191 7.516807 9.686750 3.509829 6.824547 30 C 5.063536 8.598992 10.694550 2.592083 7.898117 31 C 6.457915 9.733728 11.846653 1.163544 9.214370 32 H 3.327944 4.925373 5.933720 10.930035 2.141515 33 H 2.999939 2.717625 4.209001 9.419679 2.165626 34 H 4.023491 3.298860 3.917513 11.049556 2.202773 35 H 2.764490 5.292402 7.051508 9.268934 2.819166 36 H 4.039543 5.460257 6.747598 11.021705 2.763189 37 H 3.252045 6.374522 7.830232 10.137610 3.497063 38 H 3.752550 1.945066 4.033506 9.615976 1.929757 39 H 5.199208 3.495498 4.751164 11.358110 2.709281 40 H 7.576727 5.867553 5.275035 15.005654 4.724237 41 H 7.518904 5.168301 5.456340 13.820851 4.711611 42 H 6.403622 3.227065 2.154214 12.974298 3.908378 43 H 3.358867 7.255834 8.682853 7.738113 5.766221 44 H 7.142460 2.102567 2.149697 12.020915 4.873413 45 H 4.093903 8.330822 10.071962 5.636192 7.082139 46 H 2.452420 5.729083 7.918345 5.653346 4.739119 47 H 5.836995 9.733499 11.646476 3.491131 8.862299 48 H 4.845978 7.645698 9.864914 3.491060 7.149303 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827332 4.486851 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404533 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851234 5.829258 20 C 4.740912 4.791953 2.440275 4.675113 6.152067 21 C 4.803878 2.523854 3.402191 5.991628 5.401264 22 C 3.912913 4.504048 6.154578 4.781115 2.437224 23 C 5.074386 5.062535 2.795182 5.183269 6.522171 24 C 4.924596 5.528337 6.982781 5.318057 3.578056 25 C 5.570262 3.465740 4.006575 6.469776 6.135908 26 C 6.154003 6.680757 8.288422 6.583139 4.722120 27 C 5.200807 5.764088 6.971615 5.365803 4.115872 28 C 7.344290 7.807686 9.382831 7.655803 5.970288 29 C 6.562424 7.036295 8.237081 6.632514 5.501387 30 C 7.522430 7.965379 9.363135 7.679913 6.298551 31 C 8.895587 9.288142 10.656919 8.982976 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618099 34 H 2.745508 1.088790 2.860912 4.219360 3.077372 35 H 2.164018 4.187896 3.522090 1.090998 2.739956 36 H 2.169371 4.235402 2.686585 1.093192 3.442218 37 H 2.165079 4.704690 4.007847 1.093086 2.733388 38 H 3.225357 2.418294 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615207 4.907571 40 H 5.161665 5.049979 3.426969 5.635906 6.479560 41 H 5.624140 5.704420 3.426537 5.380069 7.007164 42 H 4.969631 2.862385 3.711727 6.238515 5.568640 43 H 4.949648 5.364379 7.153400 5.830685 3.498193 44 H 6.419479 4.448488 4.798622 7.183240 6.978317 45 H 6.339657 6.867396 8.570087 6.883481 4.849140 46 H 4.547184 5.149514 6.111807 4.615992 3.709175 47 H 8.285587 8.719482 10.374909 8.627777 6.868242 48 H 7.027734 7.464038 8.476799 6.967896 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440333 4.090195 6.840828 4.147677 4.709693 22 C 6.648721 7.243270 1.373378 8.011592 8.524000 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232572 9.085673 25 C 4.603356 4.080351 7.279758 5.198589 4.728400 26 C 9.106822 9.076655 2.508191 10.473582 10.449521 27 C 8.053805 7.461034 2.478592 9.350836 8.835712 28 C 10.293226 10.057265 3.777470 11.649730 11.440159 29 C 9.370126 8.619752 3.758572 10.646886 9.980086 30 C 10.414476 9.856386 4.267149 11.731812 11.230968 31 C 11.754077 11.065236 5.695662 13.054473 12.426881 32 H 2.755095 3.857357 4.315326 3.989269 4.830678 33 H 4.123354 4.468657 3.613337 5.446780 5.718559 34 H 2.909060 4.160998 4.714468 4.188935 5.155749 35 H 4.550476 3.809574 4.075328 5.572147 4.968439 36 H 3.361571 2.986913 5.339844 4.148445 3.837472 37 H 4.552379 4.617143 4.323430 5.521540 5.573076 38 H 3.982394 2.865930 4.858594 5.029571 4.178412 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348587 4.590965 7.110525 3.981125 5.089859 43 H 7.567554 8.279117 2.219711 8.922192 9.548597 44 H 5.484117 4.605310 7.995021 5.958817 5.139722 45 H 9.245921 9.484276 2.740924 10.618171 10.833803 46 H 7.275048 6.488337 2.666108 8.525862 7.851134 47 H 11.234537 11.094399 4.655269 12.600878 12.476676 48 H 9.697462 8.689215 4.628206 10.915631 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711898 8.835275 0.000000 24 C 7.860887 2.536321 9.745507 0.000000 25 C 2.089868 7.649848 5.229771 8.000689 0.000000 26 C 8.956960 3.029839 11.059243 1.403627 9.169887 27 C 7.984165 3.768227 9.670126 1.403630 7.769331 28 C 10.004143 4.411477 12.148412 2.425153 10.005267 29 C 9.140126 4.951299 10.892669 2.426028 8.733940 30 C 10.089548 5.212498 12.076067 2.799648 9.809651 31 C 11.324964 6.617335 13.335413 4.228187 10.895608 32 H 4.797986 4.233724 4.857398 5.688929 5.924692 33 H 3.247192 3.775445 6.101288 4.632119 3.889984 34 H 2.645731 4.498237 5.139479 5.982676 4.132621 35 H 6.304938 4.871672 5.719048 4.864295 6.452188 36 H 5.961843 5.803169 4.322760 6.375343 6.415584 37 H 6.876249 4.697683 5.948860 5.370273 7.496909 38 H 3.670967 5.579712 5.075818 5.536899 3.128997 39 H 4.553986 7.206648 3.374994 7.310133 4.102679 40 H 4.638236 8.531006 2.164101 9.965663 5.933369 41 H 5.519548 9.390197 2.146743 9.746190 5.203549 42 H 1.080768 6.923084 4.803481 8.248560 3.149764 43 H 7.584810 1.081203 9.808187 2.945840 8.443528 44 H 3.135220 8.478630 5.778381 8.579153 1.081219 45 H 9.135730 2.738512 11.322702 2.164574 9.573136 46 H 7.326265 4.029112 8.748939 2.148172 7.002237 47 H 10.886906 5.076504 13.148643 3.409850 10.947496 48 H 9.442589 5.892868 11.027638 3.411086 8.807621 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810286 6.134507 8.076436 7.512870 8.386327 33 H 5.732451 4.912409 6.826548 6.151718 7.009362 34 H 7.025611 6.429273 8.245537 7.742188 8.564260 35 H 6.188023 4.660954 7.125905 5.841604 6.979965 36 H 7.661225 6.340466 8.715631 7.574521 8.680486 37 H 6.510332 5.573615 7.606837 6.817877 7.743633 38 H 6.875145 5.164552 7.722430 6.240655 7.449108 39 H 8.704202 6.881847 9.575610 7.946616 9.241728 40 H 11.150179 10.190957 12.375725 11.515054 12.545946 41 H 11.133140 9.364075 12.047992 10.426533 11.729441 42 H 9.279982 8.532183 10.409077 9.746073 10.623528 43 H 2.927464 4.311185 4.259347 5.312263 5.292573 44 H 9.751029 8.197443 10.478126 9.043578 10.156555 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324280 3.300745 0.000000 34 H 9.927235 2.577938 1.778457 0.000000 35 H 8.219204 3.061658 4.289975 4.727906 0.000000 36 H 9.955393 2.501116 4.743214 4.519877 1.775655 37 H 9.049468 2.483797 4.906067 4.855773 1.774296 38 H 8.614350 4.033245 2.566966 3.473979 3.487208 39 H 10.381480 4.310800 4.507702 4.621126 3.491366 40 H 13.895602 4.521077 6.125969 4.662368 6.452107 41 H 12.859545 5.808989 6.569867 6.159167 5.525986 42 H 11.906755 4.727138 3.640899 2.544184 6.712129 43 H 6.626581 5.172264 4.590867 5.263718 5.934394 44 H 11.148201 6.857774 4.779966 5.184239 7.047466 45 H 4.583063 6.842576 5.943799 7.048337 6.647900 46 H 4.597578 5.563242 4.414455 5.917128 3.817578 47 H 2.673750 8.957175 7.721309 9.091379 8.142038 48 H 2.673390 8.041724 6.638533 8.268415 6.066499 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134727 4.672886 2.394303 0.000000 40 H 4.960403 6.180215 6.006813 4.954214 0.000000 41 H 4.505687 6.274828 4.731285 2.501032 4.303223 42 H 6.195813 7.016226 4.496618 5.224574 4.234965 43 H 6.849164 5.674815 6.556682 8.261332 9.376357 44 H 7.091788 8.242652 3.647722 4.459279 6.724879 45 H 7.970234 6.712378 7.409680 9.223326 11.207297 46 H 5.513827 4.974220 4.243804 5.854381 9.416657 47 H 9.700528 8.515481 8.757889 10.637975 13.290568 48 H 7.822020 7.237398 6.325734 7.910755 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989450 0.000000 43 H 10.433088 7.587722 0.000000 44 H 5.408656 4.166922 9.274829 0.000000 45 H 11.589758 9.338275 2.281064 10.236644 0.000000 46 H 8.334831 7.936894 4.777696 7.401826 4.298911 47 H 13.105129 11.247254 4.716005 11.429518 2.459397 48 H 10.352029 10.137598 6.332116 8.996958 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1361029316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0818459864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2029 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3353 2943. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001330 -0.000001731 -0.000001250 2 9 0.000000912 -0.000001259 0.000001174 3 9 -0.000000511 0.000000899 0.000002758 4 8 -0.000000604 0.000000781 0.000000752 5 7 0.000000340 -0.000000620 0.000002242 6 7 0.000000064 -0.000000179 -0.000001460 7 7 -0.000000248 0.000000172 0.000002727 8 7 0.000000201 -0.000000618 0.000004189 9 7 -0.000000783 0.000001257 -0.000003463 10 6 0.000000039 0.000000194 0.000000418 11 6 0.000000151 -0.000000344 -0.000000582 12 6 0.000000468 -0.000000711 0.000001261 13 6 -0.000000202 0.000000209 0.000001305 14 6 -0.000000380 0.000000631 -0.000001309 15 6 0.000000468 -0.000000591 -0.000001318 16 6 0.000000176 -0.000000310 0.000001067 17 6 -0.000000848 0.000001092 0.000001492 18 6 0.000000643 -0.000000667 -0.000001815 19 6 0.000000162 -0.000000189 0.000001903 20 6 -0.000000888 0.000001367 0.000002046 21 6 0.000000543 -0.000000753 0.000003278 22 6 0.000001119 -0.000001587 -0.000001969 23 6 -0.000000801 0.000000624 0.000002227 24 6 0.000000247 -0.000000286 -0.000002193 25 6 -0.000000046 0.000000242 0.000003667 26 6 0.000000519 -0.000000750 -0.000002803 27 6 -0.000000350 0.000000547 -0.000001945 28 6 0.000000376 -0.000000340 -0.000003155 29 6 -0.000000676 0.000000980 -0.000002267 30 6 -0.000000295 0.000000525 -0.000002874 31 6 -0.000000663 0.000000884 -0.000003118 32 1 0.000000541 -0.000000756 -0.000000588 33 1 0.000000571 -0.000000818 0.000000906 34 1 0.000000985 -0.000001347 0.000001115 35 1 -0.000000762 0.000001055 -0.000001308 36 1 -0.000000585 0.000000855 -0.000000883 37 1 -0.000000220 0.000000354 -0.000002079 38 1 -0.000000629 0.000000787 0.000001275 39 1 -0.000001190 0.000001628 0.000001350 40 1 0.000000448 -0.000000696 0.000001997 41 1 -0.000001492 0.000002011 0.000002290 42 1 0.000001065 -0.000001587 0.000003090 43 1 0.000001522 -0.000002146 -0.000002234 44 1 -0.000000599 0.000000733 0.000004256 45 1 0.000001098 -0.000001402 -0.000003096 46 1 -0.000000666 0.000000933 -0.000001444 47 1 0.000000589 -0.000000724 -0.000003626 48 1 -0.000001141 0.000001649 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004256 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000037 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 6.37D-12 DEPred=-1.57D-11 R=-4.06D-01 Trust test=-4.06D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00195 0.00326 0.00375 0.00603 Eigenvalues --- 0.00670 0.01022 0.01243 0.01498 0.01545 Eigenvalues --- 0.01820 0.01903 0.01939 0.02045 0.02064 Eigenvalues --- 0.02123 0.02130 0.02166 0.02173 0.02175 Eigenvalues --- 0.02189 0.02197 0.02202 0.02222 0.02225 Eigenvalues --- 0.02244 0.02257 0.02267 0.02313 0.02444 Eigenvalues --- 0.02479 0.02510 0.02745 0.03508 0.04071 Eigenvalues --- 0.04949 0.05164 0.05398 0.05620 0.05663 Eigenvalues --- 0.05683 0.05941 0.06612 0.06712 0.07028 Eigenvalues --- 0.07879 0.08492 0.08755 0.09210 0.12813 Eigenvalues --- 0.14299 0.15023 0.15608 0.15963 0.15989 Eigenvalues --- 0.16001 0.16003 0.16009 0.16011 0.16022 Eigenvalues --- 0.16061 0.16123 0.16172 0.16371 0.17299 Eigenvalues --- 0.17903 0.19762 0.20960 0.22029 0.22155 Eigenvalues --- 0.22522 0.22782 0.23193 0.23920 0.24197 Eigenvalues --- 0.24614 0.24743 0.24950 0.25027 0.25169 Eigenvalues --- 0.25313 0.25768 0.25879 0.26466 0.27875 Eigenvalues --- 0.28390 0.28957 0.30600 0.32156 0.32289 Eigenvalues --- 0.33070 0.33701 0.34242 0.34454 0.34470 Eigenvalues --- 0.34610 0.34644 0.34915 0.35204 0.35341 Eigenvalues --- 0.35364 0.35420 0.35481 0.35558 0.35582 Eigenvalues --- 0.35703 0.35922 0.36025 0.36176 0.36255 Eigenvalues --- 0.37456 0.41153 0.41895 0.42347 0.42835 Eigenvalues --- 0.43283 0.44760 0.45308 0.45678 0.46169 Eigenvalues --- 0.46555 0.46712 0.47201 0.47472 0.47741 Eigenvalues --- 0.49087 0.49388 0.49816 0.50278 0.52415 Eigenvalues --- 0.53108 0.54065 0.55391 0.56550 0.61459 Eigenvalues --- 0.63371 0.67287 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.00827651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45515 0.54485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.736374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632368 2.627218 2 9 0 -3.562717 -1.019397 1.751024 3 9 0 -6.953505 -0.906462 -1.481395 4 8 0 -0.769919 0.276136 -1.203116 5 7 0 -2.139458 1.986224 0.764324 6 7 0 1.556498 -1.068164 0.257566 7 7 0 -1.855725 2.696817 -0.348930 8 7 0 -3.727028 3.486205 0.631618 9 7 0 8.614131 0.926838 -1.746310 10 6 0 -1.497960 -0.215957 -0.101463 11 6 0 -0.872970 -1.582247 0.305327 12 6 0 -1.382476 0.793794 1.068551 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802241 -2.536013 -0.888554 15 6 0 0.489481 -1.405529 0.914392 16 6 0 -3.934363 -0.804115 0.467459 17 6 0 -3.417752 -0.207615 -1.772131 18 6 0 2.656134 -0.963915 1.077844 19 6 0 -5.274464 -0.974720 0.158348 20 6 0 -4.752257 -0.367599 -2.134346 21 6 0 -3.261649 2.458891 1.325463 22 6 0 2.412124 -1.233180 2.402277 23 6 0 -5.660247 -0.748765 -1.156410 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836590 3.584769 -0.383124 26 6 0 5.139768 -0.644738 1.221761 27 6 0 3.983332 -0.109733 -0.833265 28 6 0 6.342744 -0.258768 0.652455 29 6 0 5.180912 0.277395 -1.414445 30 6 0 6.368265 0.205822 -0.671545 31 6 0 7.606040 0.603028 -1.263882 32 1 0 -1.530800 -2.008694 1.069479 33 1 0 -0.332063 1.063932 1.199499 34 1 0 -1.766367 0.383439 2.001128 35 1 0 -0.133946 -2.135051 -1.652025 36 1 0 -1.794042 -2.674792 -1.326893 37 1 0 -0.424287 -3.510970 -0.570047 38 1 0 -0.985779 1.225720 -1.277557 39 1 0 -2.686393 0.084277 -2.517595 40 1 0 -5.988679 -1.270790 0.917946 41 1 0 -5.088635 -0.201815 -3.152059 42 1 0 -3.687848 2.036028 2.224129 43 1 0 3.095439 -1.208802 3.239825 44 1 0 -2.900931 4.328223 -1.165538 45 1 0 5.137313 -1.016706 2.241300 46 1 0 3.057961 -0.056568 -1.396703 47 1 0 7.264294 -0.319318 1.222364 48 1 0 5.204648 0.636809 -2.438270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998340 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058259 4.821429 7 N 5.869591 4.597160 6.344561 2.787169 1.350844 8 N 7.094654 4.645484 5.845554 4.734479 2.188133 9 N 9.345173 12.817754 15.677450 9.422253 11.093478 10 C 3.815706 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593709 2.916656 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884149 3.517134 5.730083 4.167356 1.340747 22 C 1.712500 6.014031 10.144194 5.040069 5.810711 23 C 7.506174 3.595282 1.342758 4.996790 4.854414 24 C 3.975696 7.624116 11.079010 5.079910 6.604503 25 C 7.016479 5.126422 6.190827 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453869 7.753602 27 C 4.966884 8.028007 10.984955 4.783208 6.665875 28 C 6.077045 9.995178 13.481953 7.370158 8.774979 29 C 6.285576 9.388979 12.192213 5.954582 7.826554 30 C 6.759460 10.295359 13.392631 7.158294 8.809819 31 C 8.183991 11.681741 14.639201 8.382556 10.049955 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241222 3.883499 7.410340 2.566106 2.075254 34 H 3.293693 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958014 6.931445 2.533733 5.181287 36 H 4.822375 3.916901 5.456273 3.126039 5.120310 37 H 3.893465 4.630880 7.088349 3.855179 5.911133 38 H 5.144986 4.566560 6.340465 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781116 3.094367 5.749232 4.832964 2.128620 43 H 2.449356 6.825207 11.106872 6.073365 6.613656 44 H 7.958087 6.127099 6.627598 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959227 8.009398 46 H 4.893490 7.393823 10.047833 3.847185 5.988006 47 H 6.780615 10.862494 14.484504 8.413447 9.693084 48 H 7.109493 9.856972 12.293004 6.111557 8.124864 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709966 12.826110 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572415 2.419651 3.596792 10.386207 1.549796 13 C 4.631538 3.311428 4.126005 11.733790 1.531782 14 C 3.005298 5.365028 6.865304 10.069515 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152560 4.298463 12.859303 2.570149 17 C 5.440898 3.591818 4.417914 12.085274 2.544956 18 C 1.375836 5.982767 7.794064 6.859192 4.382545 19 C 6.832321 5.042350 4.745355 14.146968 3.860726 20 C 6.783245 4.579111 4.853191 13.434525 3.840059 21 C 6.065892 2.199277 1.324150 12.361922 3.507353 22 C 2.314976 6.420947 7.943363 7.767968 4.753127 23 C 7.360893 5.196003 4.986918 14.384488 4.326827 24 C 2.449016 6.709746 8.678905 5.391732 5.485051 25 C 6.431135 1.323528 1.353623 11.833930 4.039404 26 C 3.734807 7.910118 9.799643 4.832235 6.781903 27 C 2.828078 6.496606 8.632861 4.832435 5.530947 28 C 4.870237 8.772294 10.743629 3.509834 7.876983 29 C 4.212188 7.516860 9.686807 3.509829 6.824562 30 C 5.063535 8.599020 10.694582 2.592083 7.898125 31 C 6.457914 9.733760 11.846690 1.163544 9.214379 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999955 2.717626 4.209000 9.419712 2.165626 34 H 4.023504 3.298860 3.917513 11.049584 2.202773 35 H 2.764486 5.292403 7.051509 9.268921 2.819166 36 H 4.039539 5.460256 6.747598 11.021692 2.763188 37 H 3.252038 6.374521 7.830233 10.137590 3.497063 38 H 3.752556 1.945065 4.033507 9.615993 1.929756 39 H 5.199207 3.495495 4.751166 11.358108 2.709281 40 H 7.576730 5.867554 5.275041 15.005661 4.724238 41 H 7.518902 5.168299 5.456343 13.820846 4.711611 42 H 6.403634 3.227065 2.154215 12.974335 3.908379 43 H 3.358867 7.255828 8.682850 7.738117 5.766217 44 H 7.142470 2.102567 2.149697 12.020955 4.873413 45 H 4.093909 8.330794 10.071932 5.636192 7.082132 46 H 2.452412 5.729160 7.918422 5.653347 4.739143 47 H 5.836998 9.733488 11.646465 3.491130 8.862297 48 H 4.845973 7.645772 9.864993 3.491060 7.149323 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803879 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504047 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528352 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154006 6.680757 8.288421 6.583146 4.722122 27 C 5.200803 5.764127 6.971625 5.365780 4.115870 28 C 7.344292 7.807691 9.382831 7.655806 5.970289 29 C 6.562421 7.036334 8.237090 6.632491 5.501385 30 C 7.522430 7.965402 9.363140 7.679903 6.298551 31 C 8.895586 9.288168 10.656925 8.982964 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635899 6.479562 41 H 5.624139 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711729 6.238516 5.568645 43 H 4.949647 5.364377 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339663 6.867380 8.570082 6.883501 4.849145 46 H 4.547178 5.149571 6.111822 4.615953 3.709170 47 H 8.285590 8.719479 10.374907 8.627786 6.868245 48 H 7.027728 7.464089 8.476812 6.967864 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090197 6.840838 4.147681 4.709696 22 C 6.648723 7.243267 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085671 25 C 4.603358 4.080351 7.279765 5.198592 4.728401 26 C 9.106823 9.076652 2.508191 10.473583 10.449517 27 C 8.053816 7.461038 2.478592 9.350844 8.835713 28 C 10.293229 10.057262 3.777471 11.649731 11.440155 29 C 9.370137 8.619756 3.758572 10.646894 9.980086 30 C 10.414483 9.856386 4.267150 11.731817 11.230966 31 C 11.754085 11.065236 5.695662 13.054479 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468656 3.613348 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155749 35 H 4.550470 3.809569 4.075327 5.572140 4.968432 36 H 3.361563 2.986910 5.339843 4.148436 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590968 7.110536 3.981131 5.089862 43 H 7.567556 8.279114 2.219712 8.922195 9.548595 44 H 5.484119 4.605311 7.995026 5.958820 5.139723 45 H 9.245919 9.484271 2.740925 10.618171 10.833800 46 H 7.275063 6.488345 2.666107 8.525872 7.851138 47 H 11.234538 11.094394 4.655269 12.600878 12.476672 48 H 9.697476 8.689221 4.628207 10.915641 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860905 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229773 8.000705 0.000000 26 C 8.956956 3.029838 11.059242 1.403628 9.169879 27 C 7.984214 3.768230 9.670129 1.403630 7.769383 28 C 10.004148 4.411477 12.148411 2.425153 10.005268 29 C 9.140178 4.951302 10.892673 2.426029 8.733996 30 C 10.089579 5.212500 12.076069 2.799649 9.809681 31 C 11.324999 6.617337 13.335414 4.228188 10.895644 32 H 4.797987 4.233724 4.857401 5.688929 5.924692 33 H 3.247191 3.775442 6.101289 4.632139 3.889984 34 H 2.645731 4.498240 5.139478 5.982694 4.132621 35 H 6.304939 4.871674 5.719041 4.864290 6.452189 36 H 5.961842 5.803170 4.322752 6.375338 6.415584 37 H 6.876250 4.697687 5.948855 5.370265 7.496910 38 H 3.670968 5.579706 5.075817 5.536905 3.128997 39 H 4.553987 7.206643 3.374994 7.310131 4.102679 40 H 4.638241 8.531011 2.164101 9.965668 5.933372 41 H 5.519550 9.390194 2.146743 9.746187 5.203549 42 H 1.080768 6.923086 4.803486 8.248578 3.149764 43 H 7.584808 1.081203 9.808188 2.945842 8.443522 44 H 3.135220 8.478624 5.778383 8.579168 1.081219 45 H 9.135704 2.738509 11.322700 2.164574 9.573104 46 H 7.326336 4.029116 8.748945 2.148171 7.002316 47 H 10.886898 5.076503 13.148641 3.409850 10.947482 48 H 9.442661 5.892872 11.027643 3.411086 8.807702 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076438 7.512866 8.386326 33 H 5.732450 4.912459 6.826554 6.151767 7.009390 34 H 7.025614 6.429311 8.245546 7.742226 8.564284 35 H 6.188031 4.660929 7.125908 5.841579 6.979955 36 H 7.661232 6.340445 8.715634 7.574500 8.680476 37 H 6.510343 5.573581 7.606841 6.817842 7.743617 38 H 6.875138 5.164581 7.722429 6.240684 7.449121 39 H 8.704196 6.881849 9.575605 7.946617 9.241726 40 H 11.150182 10.190966 12.375729 11.515063 12.545952 41 H 11.133135 9.364074 12.047987 10.426531 11.729436 42 H 9.279981 8.532230 10.409084 9.746123 10.623558 43 H 2.927462 4.311191 4.259347 5.312270 5.292577 44 H 9.751019 8.197495 10.478125 9.043635 10.156584 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324312 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219192 3.061658 4.289980 4.727908 0.000000 36 H 9.955381 2.501116 4.743215 4.519874 1.775655 37 H 9.049450 2.483797 4.906070 4.855773 1.774296 38 H 8.614365 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310803 4.507702 4.621126 3.491363 40 H 13.895609 4.521078 6.125969 4.662368 6.452100 41 H 12.859540 5.808992 6.569867 6.159166 5.525980 42 H 11.906789 4.727139 3.640897 2.544184 6.712130 43 H 6.626586 5.172264 4.590863 5.263720 5.934396 44 H 11.148237 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842583 5.943777 7.048325 6.647920 46 H 4.597579 5.563235 4.414527 5.917179 3.817532 47 H 2.673750 8.957178 7.721305 9.091379 8.142048 48 H 2.673390 8.041719 6.638596 8.268464 6.066462 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501032 4.303223 42 H 6.195811 7.016226 4.496619 5.224575 4.234972 43 H 6.849165 5.674819 6.556674 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459279 6.724882 45 H 7.970253 6.712408 7.409662 9.223320 11.207298 46 H 5.513792 4.974164 4.243854 5.854387 9.416668 47 H 9.700537 8.515495 8.757880 10.637968 13.290570 48 H 7.821989 7.237349 6.325777 7.910759 11.840341 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433085 7.587723 0.000000 44 H 5.408657 4.166922 9.274821 0.000000 45 H 11.589754 9.338252 2.281053 10.236610 0.000000 46 H 8.334831 7.936960 4.777703 7.401907 4.298911 47 H 13.105123 11.247248 4.716003 11.429502 2.459396 48 H 10.352027 10.137665 6.332125 8.997043 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355473089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812903885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1275 578. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001255 -0.000001749 -0.000001422 2 9 0.000000833 -0.000001208 0.000000975 3 9 -0.000000709 0.000000875 0.000002714 4 8 -0.000000553 0.000000780 0.000000570 5 7 0.000000422 -0.000000570 0.000002310 6 7 0.000000159 -0.000000162 -0.000001370 7 7 -0.000000241 0.000000187 0.000002744 8 7 0.000000265 -0.000000405 0.000004027 9 7 -0.000000821 0.000001259 -0.000003440 10 6 -0.000000037 0.000000040 0.000000600 11 6 0.000000207 -0.000000237 -0.000000583 12 6 0.000000510 -0.000000710 0.000001208 13 6 -0.000000218 0.000000251 0.000001154 14 6 -0.000000388 0.000000556 -0.000001261 15 6 0.000000443 -0.000000615 -0.000001141 16 6 0.000000278 -0.000000393 0.000001467 17 6 -0.000000844 0.000001117 0.000001482 18 6 0.000000559 -0.000000698 -0.000001857 19 6 0.000000089 -0.000000183 0.000001876 20 6 -0.000001005 0.000001338 0.000002035 21 6 0.000000629 -0.000000955 0.000003198 22 6 0.000001184 -0.000001559 -0.000001992 23 6 -0.000000486 0.000000695 0.000002192 24 6 0.000000202 -0.000000300 -0.000002222 25 6 -0.000000231 0.000000192 0.000003764 26 6 0.000000600 -0.000000763 -0.000002850 27 6 -0.000000372 0.000000594 -0.000001914 28 6 0.000000324 -0.000000385 -0.000003131 29 6 -0.000000706 0.000000993 -0.000002244 30 6 -0.000000324 0.000000503 -0.000002835 31 6 -0.000000574 0.000000920 -0.000003185 32 1 0.000000541 -0.000000739 -0.000000584 33 1 0.000000554 -0.000000816 0.000000891 34 1 0.000000945 -0.000001369 0.000001125 35 1 -0.000000740 0.000001083 -0.000001332 36 1 -0.000000591 0.000000839 -0.000000898 37 1 -0.000000215 0.000000356 -0.000002100 38 1 -0.000000612 0.000000818 0.000001304 39 1 -0.000001181 0.000001617 0.000001356 40 1 0.000000456 -0.000000697 0.000002029 41 1 -0.000001476 0.000002007 0.000002312 42 1 0.000001020 -0.000001550 0.000003157 43 1 0.000001559 -0.000002122 -0.000002235 44 1 -0.000000599 0.000000717 0.000004276 45 1 0.000001087 -0.000001445 -0.000003073 46 1 -0.000000642 0.000000957 -0.000001456 47 1 0.000000592 -0.000000740 -0.000003626 48 1 -0.000001151 0.000001676 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -1.82D-11 DEPred=-1.74D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00215 0.00295 0.00335 0.00606 Eigenvalues --- 0.00665 0.01014 0.01252 0.01500 0.01543 Eigenvalues --- 0.01816 0.01903 0.01940 0.02046 0.02064 Eigenvalues --- 0.02123 0.02130 0.02165 0.02174 0.02179 Eigenvalues --- 0.02188 0.02197 0.02203 0.02222 0.02226 Eigenvalues --- 0.02244 0.02257 0.02268 0.02315 0.02442 Eigenvalues --- 0.02469 0.02511 0.02751 0.03558 0.04056 Eigenvalues --- 0.04937 0.05082 0.05416 0.05617 0.05661 Eigenvalues --- 0.05682 0.05945 0.06586 0.06707 0.06994 Eigenvalues --- 0.07842 0.08520 0.08748 0.09216 0.12769 Eigenvalues --- 0.14050 0.14997 0.15635 0.15964 0.15990 Eigenvalues --- 0.16001 0.16003 0.16010 0.16011 0.16023 Eigenvalues --- 0.16067 0.16114 0.16182 0.16370 0.17305 Eigenvalues --- 0.17905 0.19570 0.21119 0.22018 0.22159 Eigenvalues --- 0.22547 0.22775 0.23001 0.23860 0.24194 Eigenvalues --- 0.24527 0.24755 0.24961 0.25027 0.25169 Eigenvalues --- 0.25326 0.25764 0.25885 0.26438 0.27838 Eigenvalues --- 0.28337 0.28993 0.30588 0.32186 0.32331 Eigenvalues --- 0.33048 0.33700 0.34228 0.34453 0.34467 Eigenvalues --- 0.34582 0.34644 0.34915 0.35152 0.35342 Eigenvalues --- 0.35368 0.35418 0.35478 0.35560 0.35579 Eigenvalues --- 0.35702 0.35924 0.36033 0.36165 0.36245 Eigenvalues --- 0.37371 0.41030 0.41850 0.42311 0.42606 Eigenvalues --- 0.43269 0.44929 0.45369 0.45675 0.46136 Eigenvalues --- 0.46559 0.46768 0.47232 0.47471 0.47723 Eigenvalues --- 0.49103 0.49367 0.49837 0.50158 0.52391 Eigenvalues --- 0.52988 0.53967 0.55184 0.56511 0.61415 Eigenvalues --- 0.63393 0.67068 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.87797772D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57418215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 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D85 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96802 0.00000 0.00000 0.00003 0.00003 -2.96799 D90 0.17559 0.00000 0.00000 0.00003 0.00003 0.17563 D91 0.18808 0.00000 0.00000 0.00003 0.00003 0.18812 D92 -2.95149 0.00000 0.00000 0.00003 0.00003 -2.95145 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.637443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632379 2.627219 2 9 0 -3.562714 -1.019385 1.751031 3 9 0 -6.953509 -0.906461 -1.481381 4 8 0 -0.769919 0.276122 -1.203125 5 7 0 -2.139448 1.986227 0.764309 6 7 0 1.556495 -1.068165 0.257568 7 7 0 -1.855715 2.696812 -0.348950 8 7 0 -3.727013 3.486211 0.631597 9 7 0 8.614122 0.926867 -1.746298 10 6 0 -1.497959 -0.215963 -0.101467 11 6 0 -0.872972 -1.582252 0.305331 12 6 0 -1.382469 0.793795 1.068541 13 6 0 -2.971774 -0.418664 -0.466348 14 6 0 -0.802245 -2.536023 -0.888546 15 6 0 0.489480 -1.405533 0.914395 16 6 0 -3.934363 -0.804110 0.467466 17 6 0 -3.417755 -0.207625 -1.772130 18 6 0 2.656132 -0.963920 1.077846 19 6 0 -5.274464 -0.974712 0.158359 20 6 0 -4.752262 -0.367609 -2.134340 21 6 0 -3.261636 2.458900 1.325447 22 6 0 2.412125 -1.233191 2.402277 23 6 0 -5.660250 -0.748765 -1.156400 24 6 0 3.943309 -0.572075 0.491432 25 6 0 -2.836577 3.584767 -0.383148 26 6 0 5.139770 -0.644776 1.221750 27 6 0 3.983322 -0.109689 -0.833247 28 6 0 6.342746 -0.258799 0.652446 29 6 0 5.180900 0.277447 -1.414425 30 6 0 6.368259 0.205836 -0.671538 31 6 0 7.606033 0.603051 -1.263873 32 1 0 -1.530803 -2.008693 1.069485 33 1 0 -0.332055 1.063930 1.199485 34 1 0 -1.766359 0.383447 2.001122 35 1 0 -0.133949 -2.135067 -1.652018 36 1 0 -1.794047 -2.674802 -1.326884 37 1 0 -0.424294 -3.510980 -0.570033 38 1 0 -0.985777 1.225707 -1.277570 39 1 0 -2.686397 0.084259 -2.517597 40 1 0 -5.988678 -1.270776 0.917960 41 1 0 -5.088642 -0.201830 -3.152054 42 1 0 -3.687835 2.036044 2.224117 43 1 0 3.095441 -1.208812 3.239825 44 1 0 -2.900916 4.328216 -1.165566 45 1 0 5.137321 -1.016782 2.241276 46 1 0 3.057947 -0.056495 -1.396676 47 1 0 7.264300 -0.319379 1.222345 48 1 0 5.204630 0.636896 -2.438237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545423 4.266741 6.301802 0.000000 5 N 4.998350 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058257 4.821420 7 N 5.869602 4.597161 6.344563 2.787168 1.350844 8 N 7.094665 4.645485 5.845556 4.734478 2.188134 9 N 9.345172 12.817744 15.677449 9.422247 11.093451 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593718 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109470 6.391007 2.829870 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255422 9.944754 4.298646 5.639083 19 C 6.554956 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517135 5.730084 4.167355 1.340747 22 C 1.712500 6.014028 10.144193 5.040075 5.810715 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079009 5.079909 6.604491 25 C 7.016489 5.126423 6.190829 3.986298 2.087577 26 C 4.702662 8.726609 12.394467 6.453875 7.753609 27 C 4.966883 8.027995 10.984953 4.783195 6.665835 28 C 6.077045 9.995175 13.481954 7.370162 8.774979 29 C 6.285575 9.388966 12.192211 5.954570 7.826513 30 C 6.759458 10.295351 13.392631 7.158290 8.809797 31 C 8.183989 11.681732 14.639201 8.382550 10.049930 32 H 2.797388 2.360487 6.093240 3.311205 4.052526 33 H 3.241234 3.883499 7.410340 2.566107 2.075254 34 H 3.293701 2.292896 6.379515 3.357321 2.058593 35 H 4.400841 4.958016 6.931450 2.533732 5.181286 36 H 4.822371 3.916906 5.456277 3.126037 5.120310 37 H 3.893456 4.630882 7.088351 3.855178 5.911133 38 H 5.144994 4.566560 6.340466 0.976652 2.465484 39 H 6.427118 4.495236 4.501501 2.331852 3.832432 40 H 6.973150 2.577306 2.611602 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781125 3.094368 5.749233 4.832964 2.128620 43 H 2.449357 6.825205 11.106871 6.073371 6.613661 44 H 7.958098 6.127100 6.627601 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959237 8.009423 46 H 4.893488 7.393806 10.047829 3.847162 5.987944 47 H 6.780615 10.862493 14.484506 8.413454 9.693095 48 H 7.109491 9.856956 12.293001 6.111539 8.124807 6 7 8 9 10 6 N 0.000000 7 N 5.117235 0.000000 8 N 6.985535 2.255300 0.000000 9 N 7.603009 10.709938 12.826076 0.000000 10 C 3.191370 2.945079 4.383167 10.308527 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572406 2.419651 3.596792 10.386187 1.549796 13 C 4.631536 3.311429 4.126005 11.733785 1.531782 14 C 3.005302 5.365028 6.865305 10.069525 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501209 4.152561 4.298464 12.859297 2.570149 17 C 5.440897 3.591819 4.417915 12.085272 2.544956 18 C 1.375835 5.982763 7.794058 6.859192 4.382544 19 C 6.832319 5.042351 4.745356 14.146963 3.860726 20 C 6.783245 4.579113 4.853192 13.434525 3.840059 21 C 6.065883 2.199277 1.324150 12.361892 3.507353 22 C 2.314976 6.420952 7.943367 7.767967 4.753130 23 C 7.360892 5.196005 4.986919 14.384486 4.326827 24 C 2.449016 6.709734 8.678892 5.391731 5.485047 25 C 6.431126 1.323528 1.353623 11.833898 4.039404 26 C 3.734805 7.910127 9.799652 4.832235 6.781905 27 C 2.828081 6.496563 8.632816 4.832435 5.530934 28 C 4.870236 8.772296 10.743629 3.509834 7.876984 29 C 4.212190 7.516815 9.686758 3.509829 6.824549 30 C 5.063536 8.598998 10.694556 2.592083 7.898119 31 C 6.457914 9.733734 11.846660 1.163544 9.214372 32 H 3.327944 4.925373 5.933722 10.930035 2.141516 33 H 2.999944 2.717626 4.209000 9.419688 2.165626 34 H 4.023496 3.298860 3.917513 11.049564 2.202773 35 H 2.764489 5.292402 7.051509 9.268931 2.819166 36 H 4.039542 5.460256 6.747599 11.021702 2.763188 37 H 3.252044 6.374521 7.830233 10.137606 3.497063 38 H 3.752552 1.945064 4.033506 9.615980 1.929756 39 H 5.199207 3.495497 4.751166 11.358109 2.709281 40 H 7.576728 5.867555 5.275042 15.005655 4.724238 41 H 7.518903 5.168301 5.456344 13.820848 4.711611 42 H 6.403626 3.227065 2.154215 12.974306 3.908379 43 H 3.358867 7.255835 8.682855 7.738113 5.766221 44 H 7.142462 2.102567 2.149697 12.020921 4.873413 45 H 4.093904 8.330822 10.071962 5.636192 7.082139 46 H 2.452419 5.729092 7.918354 5.653347 4.739122 47 H 5.836996 9.733501 11.646479 3.491131 8.862300 48 H 4.845977 7.645708 9.864924 3.491060 7.149306 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827330 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404537 5.861328 4.277684 2.217232 19 C 4.445654 4.370775 2.449864 4.851231 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402194 5.991630 5.401266 22 C 3.912913 4.504050 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528342 6.982782 5.318055 3.578056 25 C 5.570263 3.465740 4.006577 6.469776 6.135908 26 C 6.154003 6.680761 8.288423 6.583139 4.722120 27 C 5.200806 5.764095 6.971616 5.365800 4.115871 28 C 7.344290 7.807691 9.382832 7.655802 5.970288 29 C 6.562424 7.036303 8.237082 6.632511 5.501386 30 C 7.522430 7.965385 9.363136 7.679910 6.298551 31 C 8.895587 9.288149 10.656920 8.982973 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745509 1.088790 2.860911 4.219360 3.077375 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733389 38 H 3.225357 2.418294 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635903 6.479560 41 H 5.624139 5.704420 3.426537 5.380067 7.007163 42 H 4.969633 2.862385 3.711730 6.238517 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183240 6.978317 45 H 6.339658 6.867398 8.570087 6.883482 4.849141 46 H 4.547183 5.149522 6.111809 4.615987 3.709174 47 H 8.285588 8.719486 10.374910 8.627777 6.868243 48 H 7.027733 7.464047 8.476800 6.967892 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440338 4.090197 6.840832 4.147682 4.709697 22 C 6.648723 7.243270 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709850 1.467735 9.232572 9.085672 25 C 4.603359 4.080353 7.279760 5.198594 4.728403 26 C 9.106823 9.076654 2.508191 10.473583 10.449520 27 C 8.053807 7.461034 2.478592 9.350837 8.835711 28 C 10.293228 10.057264 3.777470 11.649731 11.440158 29 C 9.370128 8.619752 3.758571 10.646887 9.980084 30 C 10.414477 9.856385 4.267149 11.731813 11.230967 31 C 11.754079 11.065235 5.695662 13.054474 12.426880 32 H 2.755095 3.857358 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613341 5.446781 5.718560 34 H 2.909060 4.160998 4.714474 4.188934 5.155749 35 H 4.550473 3.809572 4.075327 5.572144 4.968436 36 H 3.361567 2.986910 5.339844 4.148441 3.837468 37 H 4.552377 4.617141 4.323430 5.521536 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348592 4.590968 7.110530 3.981131 5.089862 43 H 7.567555 8.279117 2.219712 8.922194 9.548597 44 H 5.484120 4.605312 7.995022 5.958822 5.139725 45 H 9.245922 9.484275 2.740924 10.618173 10.833803 46 H 7.275049 6.488337 2.666108 8.525862 7.851133 47 H 11.234539 11.094398 4.655269 12.600879 12.476675 48 H 9.697464 8.689214 4.628206 10.915632 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860892 2.536321 9.745507 0.000000 25 C 2.089868 7.649849 5.229775 8.000693 0.000000 26 C 8.956963 3.029839 11.059243 1.403627 9.169889 27 C 7.984173 3.768227 9.670125 1.403630 7.769338 28 C 10.004147 4.411477 12.148412 2.425153 10.005270 29 C 9.140134 4.951299 10.892669 2.426028 8.733948 30 C 10.089555 5.212498 12.076067 2.799649 9.809656 31 C 11.324972 6.617335 13.335413 4.228187 10.895615 32 H 4.797988 4.233724 4.857398 5.688929 5.924693 33 H 3.247191 3.775447 6.101289 4.632126 3.889984 34 H 2.645731 4.498241 5.139478 5.982683 4.132621 35 H 6.304939 4.871672 5.719046 4.864293 6.452189 36 H 5.961843 5.803169 4.322756 6.375341 6.415584 37 H 6.876250 4.697683 5.948857 5.370272 7.496910 38 H 3.670966 5.579712 5.075818 5.536901 3.128996 39 H 4.553988 7.206647 3.374994 7.310132 4.102680 40 H 4.638242 8.531008 2.164101 9.965665 5.933374 41 H 5.519551 9.390197 2.146743 9.746189 5.203552 42 H 1.080768 6.923088 4.803486 8.248566 3.149764 43 H 7.584812 1.081203 9.808188 2.945840 8.443528 44 H 3.135220 8.478629 5.778386 8.579156 1.081218 45 H 9.135731 2.738512 11.322702 2.164574 9.573135 46 H 7.326274 4.029112 8.748939 2.148172 7.002246 47 H 10.886910 5.076505 13.148643 3.409850 10.947497 48 H 9.442600 5.892868 11.027638 3.411086 8.807631 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732456 4.912419 6.826553 6.151728 7.009370 34 H 7.025617 6.429282 8.245544 7.742197 8.564267 35 H 6.188023 4.660950 7.125904 5.841600 6.979962 36 H 7.661224 6.340463 8.715630 7.574518 8.680483 37 H 6.510332 5.573611 7.606836 6.817872 7.743630 38 H 6.875146 5.164556 7.722432 6.240660 7.449111 39 H 8.704200 6.881846 9.575609 7.946614 9.241727 40 H 11.150181 10.190958 12.375727 11.515055 12.545947 41 H 11.133138 9.364073 12.047991 10.426531 11.729438 42 H 9.279987 8.532191 10.409083 9.746082 10.623535 43 H 2.927464 4.311185 4.259348 5.312264 5.292573 44 H 9.751029 8.197449 10.478128 9.043585 10.156559 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324289 3.300744 0.000000 34 H 9.927243 2.577938 1.778457 0.000000 35 H 8.219201 3.061658 4.289977 4.727907 0.000000 36 H 9.955390 2.501116 4.743214 4.519876 1.775655 37 H 9.049465 2.483797 4.906068 4.855773 1.774296 38 H 8.614353 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310801 4.507703 4.621125 3.491365 40 H 13.895604 4.521077 6.125969 4.662367 6.452104 41 H 12.859542 5.808989 6.569867 6.159166 5.525984 42 H 11.906763 4.727141 3.640897 2.544184 6.712131 43 H 6.626582 5.172264 4.590868 5.263722 5.934394 44 H 11.148207 6.857775 4.779966 5.184239 7.047466 45 H 4.583063 6.842577 5.943801 7.048342 6.647901 46 H 4.597579 5.563241 4.414467 5.917137 3.817572 47 H 2.673750 8.957175 7.721314 9.091385 8.142037 48 H 2.673390 8.041724 6.638544 8.268425 6.066494 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672885 2.394302 0.000000 40 H 4.960398 6.180211 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496618 5.224576 4.234972 43 H 6.849163 5.674815 6.556681 8.261331 9.376359 44 H 7.091787 8.242652 3.647721 4.459280 6.724884 45 H 7.970235 6.712380 7.409680 9.223325 11.207298 46 H 5.513822 4.974214 4.243810 5.854380 9.416658 47 H 9.700528 8.515481 8.757890 10.637973 13.290570 48 H 7.822016 7.237392 6.325740 7.910754 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433088 7.587726 0.000000 44 H 5.408659 4.166922 9.274829 0.000000 45 H 11.589757 9.338277 2.281064 10.236642 0.000000 46 H 8.334829 7.936903 4.777696 7.401835 4.298911 47 H 13.105127 11.247259 4.716006 11.429518 2.459396 48 H 10.352026 10.137608 6.332117 8.996968 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358251475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815682214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001318 -0.000001747 -0.000001297 2 9 0.000000873 -0.000001235 0.000001117 3 9 -0.000000640 0.000000885 0.000002722 4 8 -0.000000563 0.000000751 0.000000659 5 7 0.000000256 -0.000000520 0.000002394 6 7 0.000000124 -0.000000171 -0.000001431 7 7 -0.000000133 0.000000186 0.000002639 8 7 0.000000265 -0.000000613 0.000004202 9 7 -0.000000907 0.000001217 -0.000003400 10 6 -0.000000059 0.000000078 0.000000491 11 6 0.000000121 -0.000000254 -0.000000633 12 6 0.000000522 -0.000000777 0.000001210 13 6 -0.000000230 0.000000241 0.000001221 14 6 -0.000000385 0.000000584 -0.000001278 15 6 0.000000520 -0.000000594 -0.000001241 16 6 0.000000222 -0.000000333 0.000001171 17 6 -0.000000786 0.000001113 0.000001553 18 6 0.000000529 -0.000000701 -0.000001862 19 6 0.000000124 -0.000000189 0.000001889 20 6 -0.000000960 0.000001356 0.000002019 21 6 0.000000544 -0.000000850 0.000003198 22 6 0.000001130 -0.000001578 -0.000001935 23 6 -0.000000609 0.000000650 0.000002272 24 6 0.000000275 -0.000000285 -0.000002191 25 6 -0.000000182 0.000000240 0.000003726 26 6 0.000000534 -0.000000757 -0.000002823 27 6 -0.000000394 0.000000562 -0.000001919 28 6 0.000000304 -0.000000396 -0.000003011 29 6 -0.000000783 0.000000974 -0.000002331 30 6 -0.000000415 0.000000474 -0.000002808 31 6 -0.000000293 0.000001018 -0.000003312 32 1 0.000000554 -0.000000746 -0.000000574 33 1 0.000000580 -0.000000811 0.000000895 34 1 0.000000959 -0.000001350 0.000001126 35 1 -0.000000750 0.000001071 -0.000001317 36 1 -0.000000575 0.000000843 -0.000000886 37 1 -0.000000214 0.000000357 -0.000002095 38 1 -0.000000617 0.000000823 0.000001293 39 1 -0.000001198 0.000001625 0.000001350 40 1 0.000000461 -0.000000699 0.000002010 41 1 -0.000001488 0.000002015 0.000002288 42 1 0.000001072 -0.000001530 0.000003074 43 1 0.000001537 -0.000002126 -0.000002234 44 1 -0.000000595 0.000000726 0.000004265 45 1 0.000001096 -0.000001395 -0.000003087 46 1 -0.000000640 0.000000926 -0.000001465 47 1 0.000000622 -0.000000708 -0.000003612 48 1 -0.000001130 0.000001650 -0.000002041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000044 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -2.27D-12 DEPred=-4.64D-12 R= 4.90D-01 Trust test= 4.90D-01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00206 0.00331 0.00381 0.00605 Eigenvalues --- 0.00670 0.01026 0.01233 0.01494 0.01546 Eigenvalues --- 0.01819 0.01903 0.01939 0.02045 0.02064 Eigenvalues --- 0.02123 0.02130 0.02167 0.02174 0.02176 Eigenvalues --- 0.02189 0.02197 0.02201 0.02222 0.02226 Eigenvalues --- 0.02244 0.02257 0.02268 0.02314 0.02442 Eigenvalues --- 0.02486 0.02510 0.02741 0.03503 0.04078 Eigenvalues --- 0.04951 0.05170 0.05402 0.05619 0.05664 Eigenvalues --- 0.05684 0.05942 0.06618 0.06713 0.07025 Eigenvalues --- 0.07883 0.08504 0.08773 0.09210 0.12803 Eigenvalues --- 0.14310 0.14989 0.15601 0.15963 0.15987 Eigenvalues --- 0.16001 0.16004 0.16010 0.16011 0.16018 Eigenvalues --- 0.16050 0.16115 0.16174 0.16372 0.17281 Eigenvalues --- 0.17914 0.19747 0.20917 0.22034 0.22164 Eigenvalues --- 0.22503 0.22776 0.23235 0.23929 0.24222 Eigenvalues --- 0.24626 0.24745 0.24955 0.25028 0.25174 Eigenvalues --- 0.25310 0.25783 0.25893 0.26494 0.27874 Eigenvalues --- 0.28414 0.28992 0.30626 0.32215 0.32300 Eigenvalues --- 0.33068 0.33683 0.34243 0.34454 0.34470 Eigenvalues --- 0.34611 0.34648 0.34907 0.35204 0.35342 Eigenvalues --- 0.35365 0.35431 0.35488 0.35560 0.35580 Eigenvalues --- 0.35706 0.35917 0.36019 0.36186 0.36264 Eigenvalues --- 0.37411 0.40976 0.41752 0.42355 0.42786 Eigenvalues --- 0.43250 0.44836 0.45292 0.45726 0.46249 Eigenvalues --- 0.46564 0.46915 0.47230 0.47492 0.47726 Eigenvalues --- 0.49152 0.49425 0.49815 0.50295 0.52418 Eigenvalues --- 0.53187 0.54122 0.55499 0.56585 0.61485 Eigenvalues --- 0.63373 0.67382 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.30554369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25466 0.74534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 -0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 -0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A14 1.91532 0.00000 -0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.91742 0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 -0.00000 0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 0.00000 -0.00000 1.92852 A32 1.92270 0.00000 -0.00000 0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 -0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 0.00000 2.15532 A42 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 -0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 0.00000 2.11124 A50 2.12339 -0.00000 -0.00000 0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 0.00000 2.06625 A52 2.12224 0.00000 -0.00000 0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 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0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.593514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632369 2.627218 2 9 0 -3.562717 -1.019395 1.751026 3 9 0 -6.953505 -0.906463 -1.481393 4 8 0 -0.769919 0.276133 -1.203118 5 7 0 -2.139457 1.986225 0.764320 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855723 2.696816 -0.348934 8 7 0 -3.727025 3.486206 0.631612 9 7 0 8.614129 0.926844 -1.746308 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582248 0.305329 12 6 0 -1.382475 0.793794 1.068549 13 6 0 -2.971773 -0.418661 -0.466349 14 6 0 -0.802242 -2.536015 -0.888551 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804114 0.467461 17 6 0 -3.417752 -0.207617 -1.772131 18 6 0 2.656133 -0.963915 1.077845 19 6 0 -5.274464 -0.974719 0.158351 20 6 0 -4.752258 -0.367602 -2.134345 21 6 0 -3.261647 2.458893 1.325459 22 6 0 2.412125 -1.233182 2.402277 23 6 0 -5.660248 -0.748765 -1.156408 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836588 3.584769 -0.383130 26 6 0 5.139769 -0.644749 1.221758 27 6 0 3.983330 -0.109721 -0.833260 28 6 0 6.342745 -0.258778 0.652452 29 6 0 5.180909 0.277408 -1.414440 30 6 0 6.368264 0.205824 -0.671544 31 6 0 7.606039 0.603033 -1.263881 32 1 0 -1.530800 -2.008693 1.069481 33 1 0 -0.332062 1.063932 1.199497 34 1 0 -1.766366 0.383441 2.001127 35 1 0 -0.133946 -2.135054 -1.652023 36 1 0 -1.794043 -2.674794 -1.326890 37 1 0 -0.424288 -3.510971 -0.570043 38 1 0 -0.985779 1.225718 -1.277559 39 1 0 -2.686394 0.084273 -2.517595 40 1 0 -5.988678 -1.270788 0.917949 41 1 0 -5.088636 -0.201819 -3.152058 42 1 0 -3.687846 2.036032 2.224126 43 1 0 3.095440 -1.208803 3.239825 44 1 0 -2.900927 4.328222 -1.165544 45 1 0 5.137316 -1.016727 2.241293 46 1 0 3.057958 -0.056549 -1.396696 47 1 0 7.264296 -0.319336 1.222359 48 1 0 5.204643 0.636831 -2.438261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545417 4.266741 6.301802 0.000000 5 N 4.998342 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058258 4.821428 7 N 5.869593 4.597161 6.344562 2.787168 1.350844 8 N 7.094657 4.645485 5.845555 4.734478 2.188133 9 N 9.345173 12.817752 15.677450 9.422252 11.093473 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814271 12 C 3.593711 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554956 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884151 3.517135 5.730083 4.167355 1.340747 22 C 1.712500 6.014031 10.144194 5.040070 5.810712 23 C 7.506174 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624115 11.079010 5.079910 6.604501 25 C 7.016481 5.126423 6.190828 3.986298 2.087577 26 C 4.702662 8.726611 12.394466 6.453871 7.753605 27 C 4.966884 8.028005 10.984955 4.783205 6.665866 28 C 6.077045 9.995178 13.481953 7.370160 8.774981 29 C 6.285576 9.388976 12.192213 5.954579 7.826545 30 C 6.759459 10.295358 13.392631 7.158293 8.809815 31 C 8.183990 11.681740 14.639202 8.382555 10.049951 32 H 2.797388 2.360487 6.093242 3.311205 4.052525 33 H 3.241224 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292897 6.379515 3.357321 2.058593 35 H 4.400844 4.958014 6.931445 2.533732 5.181286 36 H 4.822374 3.916902 5.456274 3.126039 5.120310 37 H 3.893463 4.630880 7.088350 3.855179 5.911134 38 H 5.144987 4.566560 6.340466 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781118 3.094368 5.749232 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073366 6.613658 44 H 7.958089 6.127100 6.627599 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959229 8.009406 46 H 4.893489 7.393819 10.047832 3.847179 5.987991 47 H 6.780615 10.862494 14.484505 8.413449 9.693089 48 H 7.109493 9.856968 12.293004 6.111553 8.124851 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985543 2.255300 0.000000 9 N 7.603008 10.709961 12.826103 0.000000 10 C 3.191374 2.945079 4.383167 10.308533 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572414 2.419651 3.596792 10.386203 1.549796 13 C 4.631538 3.311428 4.126005 11.733789 1.531782 14 C 3.005299 5.365028 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152561 4.298463 12.859302 2.570149 17 C 5.440898 3.591818 4.417914 12.085273 2.544956 18 C 1.375836 5.982767 7.794063 6.859192 4.382545 19 C 6.832321 5.042350 4.745355 14.146967 3.860726 20 C 6.783245 4.579112 4.853191 13.434525 3.840059 21 C 6.065891 2.199277 1.324150 12.361917 3.507353 22 C 2.314976 6.420948 7.943364 7.767968 4.753128 23 C 7.360893 5.196004 4.986918 14.384487 4.326827 24 C 2.449016 6.709744 8.678903 5.391732 5.485050 25 C 6.431133 1.323528 1.353623 11.833923 4.039404 26 C 3.734807 7.910122 9.799648 4.832235 6.781904 27 C 2.828079 6.496596 8.632851 4.832435 5.530944 28 C 4.870237 8.772296 10.743631 3.509834 7.876984 29 C 4.212189 7.516850 9.686796 3.509829 6.824559 30 C 5.063536 8.599016 10.694577 2.592083 7.898124 31 C 6.457914 9.733755 11.846684 1.163544 9.214378 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999953 2.717626 4.209000 9.419708 2.165626 34 H 4.023503 3.298860 3.917513 11.049581 2.202773 35 H 2.764487 5.292403 7.051509 9.268923 2.819166 36 H 4.039540 5.460257 6.747598 11.021695 2.763188 37 H 3.252039 6.374521 7.830233 10.137593 3.497063 38 H 3.752555 1.945065 4.033507 9.615991 1.929756 39 H 5.199207 3.495495 4.751165 11.358109 2.709281 40 H 7.576730 5.867555 5.275042 15.005660 4.724238 41 H 7.518902 5.168299 5.456343 13.820846 4.711611 42 H 6.403633 3.227065 2.154215 12.974330 3.908379 43 H 3.358867 7.255830 8.682851 7.738116 5.766218 44 H 7.142468 2.102567 2.149697 12.020948 4.873413 45 H 4.093908 8.330802 10.071942 5.636192 7.082134 46 H 2.452414 5.729143 7.918405 5.653347 4.739138 47 H 5.836997 9.733493 11.646471 3.491131 8.862298 48 H 4.845975 7.645757 9.864977 3.491060 7.149319 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528351 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680759 8.288422 6.583144 4.722122 27 C 5.200804 5.764120 6.971623 5.365785 4.115870 28 C 7.344291 7.807693 9.382832 7.655804 5.970289 29 C 6.562422 7.036327 8.237088 6.632496 5.501385 30 C 7.522430 7.965399 9.363140 7.679904 6.298551 31 C 8.895587 9.288165 10.656924 8.982966 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618101 34 H 2.745509 1.088790 2.860911 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728875 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711729 6.238516 5.568645 43 H 4.949647 5.364379 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867386 8.570084 6.883495 4.849144 46 H 4.547179 5.149559 6.111819 4.615962 3.709171 47 H 8.285590 8.719482 10.374908 8.627783 6.868244 48 H 7.027730 7.464080 8.476809 6.967871 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090196 6.840837 4.147682 4.709696 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080351 7.279764 5.198593 4.728401 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053814 7.461037 2.478592 9.350842 8.835712 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370135 8.619755 3.758572 10.646892 9.980086 30 C 10.414482 9.856386 4.267149 11.731816 11.230967 31 C 11.754084 11.065236 5.695662 13.054478 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188934 5.155748 35 H 4.550470 3.809569 4.075327 5.572140 4.968433 36 H 3.361563 2.986911 5.339843 4.148437 3.837468 37 H 4.552375 4.617141 4.323427 5.521534 5.573073 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590967 7.110536 3.981130 5.089862 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484120 4.605311 7.995026 5.958821 5.139723 45 H 9.245921 9.484272 2.740925 10.618172 10.833801 46 H 7.275059 6.488343 2.666108 8.525870 7.851137 47 H 11.234538 11.094395 4.655269 12.600879 12.476673 48 H 9.697473 8.689219 4.628206 10.915639 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860903 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229774 8.000703 0.000000 26 C 8.956960 3.029839 11.059243 1.403628 9.169883 27 C 7.984205 3.768229 9.670128 1.403630 7.769372 28 C 10.004150 4.411477 12.148411 2.425153 10.005270 29 C 9.140168 4.951301 10.892672 2.426028 8.733985 30 C 10.089575 5.212500 12.076068 2.799649 9.809676 31 C 11.324994 6.617337 13.335414 4.228188 10.895638 32 H 4.797987 4.233724 4.857400 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632137 3.889984 34 H 2.645731 4.498241 5.139478 5.982692 4.132621 35 H 6.304939 4.871674 5.719041 4.864291 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697686 5.948856 5.370266 7.496910 38 H 3.670967 5.579707 5.075817 5.536904 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102679 40 H 4.638242 8.531011 2.164101 9.965668 5.933373 41 H 5.519550 9.390195 2.146743 9.746187 5.203550 42 H 1.080768 6.923087 4.803485 8.248577 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478625 5.778385 8.579165 1.081218 45 H 9.135713 2.738510 11.322701 2.164574 9.573114 46 H 7.326321 4.029115 8.748943 2.148171 7.002298 47 H 10.886903 5.076504 13.148642 3.409850 10.947488 48 H 9.442646 5.892871 11.027642 3.411086 8.807684 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732453 4.912450 6.826556 6.151759 7.009387 34 H 7.025617 6.429305 8.245547 7.742220 8.564282 35 H 6.188029 4.660934 7.125907 5.841585 6.979956 36 H 7.661229 6.340450 8.715632 7.574505 8.680478 37 H 6.510339 5.573588 7.606838 6.817849 7.743619 38 H 6.875141 5.164575 7.722430 6.240678 7.449119 39 H 8.704197 6.881848 9.575606 7.946616 9.241726 40 H 11.150182 10.190964 12.375729 11.515061 12.545951 41 H 11.133136 9.364073 12.047988 10.426531 11.729437 42 H 9.279984 8.532221 10.409086 9.746114 10.623555 43 H 2.927462 4.311189 4.259347 5.312268 5.292576 44 H 9.751023 8.197484 10.478127 9.043623 10.156579 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324308 3.300743 0.000000 34 H 9.927259 2.577937 1.778457 0.000000 35 H 8.219194 3.061658 4.289980 4.727908 0.000000 36 H 9.955383 2.501116 4.743215 4.519874 1.775655 37 H 9.049452 2.483797 4.906069 4.855773 1.774296 38 H 8.614363 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621125 3.491363 40 H 13.895608 4.521078 6.125969 4.662367 6.452100 41 H 12.859540 5.808992 6.569867 6.159166 5.525980 42 H 11.906785 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590864 5.263722 5.934396 44 H 11.148231 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842581 5.943785 7.048331 6.647915 46 H 4.597579 5.563236 4.414513 5.917169 3.817542 47 H 2.673750 8.957177 7.721309 9.091383 8.142045 48 H 2.673390 8.041720 6.638585 8.268455 6.066470 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822040 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496618 5.224575 4.234972 43 H 6.849165 5.674818 6.556676 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459279 6.724884 45 H 7.970248 6.712399 7.409667 9.223321 11.207298 46 H 5.513800 4.974176 4.243843 5.854385 9.416665 47 H 9.700534 8.515490 8.757883 10.637969 13.290571 48 H 7.821996 7.237360 6.325768 7.910758 11.840338 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587724 0.000000 44 H 5.408657 4.166922 9.274823 0.000000 45 H 11.589754 9.338261 2.281056 10.236619 0.000000 46 H 8.334830 7.936946 4.777701 7.401889 4.298911 47 H 13.105124 11.247254 4.716004 11.429508 2.459396 48 H 10.352026 10.137652 6.332123 8.997025 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355683521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813114311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3181 2891. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000001748 -0.000001427 2 9 0.000000857 -0.000001219 0.000001049 3 9 -0.000000655 0.000000883 0.000002729 4 8 -0.000000574 0.000000770 0.000000584 5 7 0.000000396 -0.000000520 0.000002274 6 7 0.000000131 -0.000000173 -0.000001413 7 7 -0.000000225 0.000000193 0.000002727 8 7 0.000000234 -0.000000437 0.000004093 9 7 -0.000000823 0.000001252 -0.000003439 10 6 -0.000000007 0.000000045 0.000000593 11 6 0.000000195 -0.000000227 -0.000000598 12 6 0.000000494 -0.000000733 0.000001220 13 6 -0.000000178 0.000000263 0.000001149 14 6 -0.000000375 0.000000567 -0.000001272 15 6 0.000000425 -0.000000616 -0.000001137 16 6 0.000000228 -0.000000383 0.000001388 17 6 -0.000000848 0.000001120 0.000001476 18 6 0.000000584 -0.000000683 -0.000001862 19 6 0.000000073 -0.000000184 0.000001858 20 6 -0.000000999 0.000001336 0.000002051 21 6 0.000000599 -0.000000959 0.000003236 22 6 0.000001166 -0.000001573 -0.000001939 23 6 -0.000000541 0.000000680 0.000002199 24 6 0.000000243 -0.000000289 -0.000002224 25 6 -0.000000161 0.000000155 0.000003739 26 6 0.000000560 -0.000000763 -0.000002846 27 6 -0.000000376 0.000000577 -0.000001898 28 6 0.000000331 -0.000000372 -0.000003131 29 6 -0.000000685 0.000000992 -0.000002252 30 6 -0.000000316 0.000000510 -0.000002850 31 6 -0.000000590 0.000000920 -0.000003176 32 1 0.000000537 -0.000000742 -0.000000578 33 1 0.000000556 -0.000000816 0.000000888 34 1 0.000000953 -0.000001362 0.000001119 35 1 -0.000000748 0.000001076 -0.000001322 36 1 -0.000000587 0.000000842 -0.000000895 37 1 -0.000000217 0.000000359 -0.000002097 38 1 -0.000000610 0.000000817 0.000001306 39 1 -0.000001181 0.000001618 0.000001359 40 1 0.000000463 -0.000000696 0.000002023 41 1 -0.000001476 0.000002008 0.000002308 42 1 0.000001028 -0.000001540 0.000003141 43 1 0.000001558 -0.000002123 -0.000002234 44 1 -0.000000602 0.000000727 0.000004266 45 1 0.000001091 -0.000001440 -0.000003080 46 1 -0.000000649 0.000000956 -0.000001460 47 1 0.000000599 -0.000000739 -0.000003626 48 1 -0.000001148 0.000001673 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004266 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000011 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= -1.73D-11 DEPred=-1.59D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00160 0.00210 0.00285 0.00335 0.00604 Eigenvalues --- 0.00664 0.01011 0.01240 0.01501 0.01544 Eigenvalues --- 0.01815 0.01904 0.01943 0.02046 0.02064 Eigenvalues --- 0.02123 0.02130 0.02164 0.02174 0.02178 Eigenvalues --- 0.02188 0.02197 0.02203 0.02222 0.02226 Eigenvalues --- 0.02244 0.02257 0.02268 0.02320 0.02442 Eigenvalues --- 0.02468 0.02511 0.02751 0.03555 0.04054 Eigenvalues --- 0.04937 0.05076 0.05420 0.05616 0.05662 Eigenvalues --- 0.05682 0.05946 0.06588 0.06707 0.06972 Eigenvalues --- 0.07833 0.08523 0.08762 0.09214 0.12756 Eigenvalues --- 0.13974 0.14944 0.15621 0.15965 0.15990 Eigenvalues --- 0.16001 0.16003 0.16010 0.16012 0.16020 Eigenvalues --- 0.16058 0.16112 0.16179 0.16373 0.17297 Eigenvalues --- 0.17912 0.19591 0.21148 0.22013 0.22157 Eigenvalues --- 0.22550 0.22764 0.22958 0.23844 0.24202 Eigenvalues --- 0.24522 0.24785 0.24967 0.25032 0.25186 Eigenvalues --- 0.25340 0.25776 0.25891 0.26424 0.27863 Eigenvalues --- 0.28342 0.29019 0.30602 0.32193 0.32317 Eigenvalues --- 0.33036 0.33733 0.34232 0.34452 0.34467 Eigenvalues --- 0.34581 0.34644 0.34924 0.35142 0.35342 Eigenvalues --- 0.35368 0.35422 0.35482 0.35560 0.35582 Eigenvalues --- 0.35706 0.35922 0.36027 0.36165 0.36251 Eigenvalues --- 0.37342 0.40865 0.41788 0.42300 0.42572 Eigenvalues --- 0.43267 0.44871 0.45365 0.45684 0.46186 Eigenvalues --- 0.46570 0.46765 0.47266 0.47475 0.47717 Eigenvalues --- 0.49124 0.49362 0.49862 0.50225 0.52399 Eigenvalues --- 0.52936 0.53953 0.55182 0.56519 0.61414 Eigenvalues --- 0.63397 0.67093 1.26163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.80028188D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60276254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 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2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 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3.13914 D30 -0.93695 0.00000 0.00000 0.00000 0.00000 -0.93695 D31 1.22092 -0.00000 0.00000 0.00000 0.00000 1.22093 D32 -3.01216 0.00000 0.00000 0.00000 0.00000 -3.01216 D33 -3.00763 0.00000 0.00000 0.00000 0.00000 -3.00763 D34 -0.84975 -0.00000 0.00000 0.00000 0.00000 -0.84975 D35 1.20034 0.00000 0.00000 0.00000 0.00000 1.20035 D36 1.16851 -0.00000 0.00000 0.00000 0.00000 1.16851 D37 -2.95680 -0.00000 0.00000 0.00000 0.00000 -2.95680 D38 -0.90670 0.00000 0.00000 0.00000 0.00000 -0.90670 D39 1.23610 -0.00000 0.00000 -0.00000 -0.00000 1.23610 D40 -0.84501 0.00000 0.00000 -0.00000 -0.00000 -0.84501 D41 -2.95530 -0.00000 0.00000 -0.00000 -0.00000 -2.95530 D42 -2.98987 -0.00000 0.00000 -0.00000 -0.00000 -2.98987 D43 1.21221 0.00000 0.00000 -0.00000 -0.00000 1.21221 D44 -0.89809 -0.00000 0.00000 -0.00000 -0.00000 -0.89809 D45 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D46 -2.96733 0.00000 0.00000 -0.00000 -0.00000 -2.96733 D47 1.20556 -0.00000 0.00000 -0.00000 -0.00000 1.20556 D48 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0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 -0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96801 0.00000 0.00000 0.00002 0.00002 -2.96799 D90 0.17560 0.00000 0.00000 0.00002 0.00002 0.17562 D91 0.18809 0.00000 0.00000 0.00002 0.00002 0.18811 D92 -2.95148 0.00000 0.00000 0.00002 0.00002 -2.95146 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.350161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632376 2.627219 2 9 0 -3.562715 -1.019388 1.751030 3 9 0 -6.953508 -0.906462 -1.481384 4 8 0 -0.769919 0.276125 -1.203123 5 7 0 -2.139451 1.986226 0.764312 6 7 0 1.556496 -1.068165 0.257568 7 7 0 -1.855717 2.696813 -0.348946 8 7 0 -3.727016 3.486210 0.631601 9 7 0 8.614124 0.926861 -1.746301 10 6 0 -1.497959 -0.215961 -0.101466 11 6 0 -0.872971 -1.582250 0.305330 12 6 0 -1.382471 0.793795 1.068543 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802244 -2.536021 -0.888547 15 6 0 0.489480 -1.405532 0.914394 16 6 0 -3.934363 -0.804111 0.467465 17 6 0 -3.417754 -0.207623 -1.772131 18 6 0 2.656132 -0.963919 1.077845 19 6 0 -5.274464 -0.974714 0.158357 20 6 0 -4.752260 -0.367607 -2.134342 21 6 0 -3.261639 2.458898 1.325450 22 6 0 2.412125 -1.233188 2.402277 23 6 0 -5.660249 -0.748765 -1.156403 24 6 0 3.943309 -0.572075 0.491432 25 6 0 -2.836581 3.584767 -0.383143 26 6 0 5.139770 -0.644769 1.221752 27 6 0 3.983324 -0.109697 -0.833250 28 6 0 6.342745 -0.258794 0.652448 29 6 0 5.180903 0.277437 -1.414429 30 6 0 6.368260 0.205833 -0.671540 31 6 0 7.606035 0.603046 -1.263875 32 1 0 -1.530802 -2.008693 1.069484 33 1 0 -0.332057 1.063931 1.199489 34 1 0 -1.766361 0.383445 2.001123 35 1 0 -0.133948 -2.135064 -1.652019 36 1 0 -1.794045 -2.674800 -1.326886 37 1 0 -0.424293 -3.510977 -0.570036 38 1 0 -0.985777 1.225710 -1.277567 39 1 0 -2.686396 0.084262 -2.517596 40 1 0 -5.988678 -1.270779 0.917957 41 1 0 -5.088640 -0.201828 -3.152055 42 1 0 -3.687838 2.036041 2.224120 43 1 0 3.095440 -1.208810 3.239825 44 1 0 -2.900920 4.328217 -1.165560 45 1 0 5.137320 -1.016768 2.241280 46 1 0 3.057949 -0.056509 -1.396681 47 1 0 7.264299 -0.319368 1.222348 48 1 0 5.204634 0.636879 -2.438244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545422 4.266741 6.301802 0.000000 5 N 4.998348 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332835 8.687362 3.058257 4.821422 7 N 5.869599 4.597160 6.344563 2.787168 1.350844 8 N 7.094663 4.645485 5.845556 4.734478 2.188134 9 N 9.345173 12.817746 15.677449 9.422249 11.093458 10 C 3.815711 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593716 2.916656 6.358416 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952751 4.109470 6.391006 2.829870 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233382 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255423 9.944755 4.298645 5.639084 19 C 6.554956 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884156 3.517135 5.730084 4.167355 1.340747 22 C 1.712500 6.014029 10.144193 5.040073 5.810714 23 C 7.506174 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624112 11.079009 5.079909 6.604494 25 C 7.016487 5.126423 6.190829 3.986298 2.087577 26 C 4.702662 8.726610 12.394467 6.453874 7.753608 27 C 4.966883 8.027997 10.984953 4.783198 6.665843 28 C 6.077045 9.995176 13.481953 7.370161 8.774980 29 C 6.285575 9.388969 12.192211 5.954572 7.826522 30 C 6.759459 10.295353 13.392631 7.158291 8.809802 31 C 8.183990 11.681734 14.639201 8.382552 10.049936 32 H 2.797388 2.360487 6.093241 3.311205 4.052526 33 H 3.241232 3.883499 7.410340 2.566106 2.075254 34 H 3.293699 2.292896 6.379515 3.357321 2.058593 35 H 4.400842 4.958016 6.931449 2.533732 5.181286 36 H 4.822372 3.916905 5.456275 3.126037 5.120310 37 H 3.893458 4.630881 7.088350 3.855178 5.911133 38 H 5.144993 4.566560 6.340466 0.976652 2.465485 39 H 6.427117 4.495236 4.501501 2.331853 3.832432 40 H 6.973150 2.577306 2.611601 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762156 5.368727 42 H 5.781123 3.094368 5.749233 4.832964 2.128620 43 H 2.449357 6.825205 11.106871 6.073370 6.613660 44 H 7.958095 6.127099 6.627600 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959235 8.009419 46 H 4.893488 7.393809 10.047829 3.847166 5.987957 47 H 6.780615 10.862494 14.484505 8.413453 9.693094 48 H 7.109492 9.856959 12.293002 6.111542 8.124818 6 7 8 9 10 6 N 0.000000 7 N 5.117237 0.000000 8 N 6.985537 2.255300 0.000000 9 N 7.603009 10.709944 12.826084 0.000000 10 C 3.191371 2.945079 4.383167 10.308528 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572408 2.419651 3.596792 10.386191 1.549796 13 C 4.631536 3.311428 4.126006 11.733786 1.531782 14 C 3.005301 5.365028 6.865305 10.069523 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501210 4.152561 4.298464 12.859298 2.570149 17 C 5.440897 3.591819 4.417915 12.085273 2.544956 18 C 1.375836 5.982764 7.794059 6.859192 4.382544 19 C 6.832319 5.042350 4.745356 14.146964 3.860726 20 C 6.783245 4.579113 4.853192 13.434525 3.840059 21 C 6.065885 2.199277 1.324150 12.361899 3.507354 22 C 2.314976 6.420951 7.943366 7.767967 4.753129 23 C 7.360892 5.196004 4.986919 14.384486 4.326827 24 C 2.449016 6.709737 8.678895 5.391732 5.485048 25 C 6.431128 1.323528 1.353623 11.833905 4.039404 26 C 3.734805 7.910126 9.799651 4.832235 6.781905 27 C 2.828081 6.496572 8.632826 4.832435 5.530937 28 C 4.870236 8.772297 10.743630 3.509834 7.876984 29 C 4.212190 7.516825 9.686768 3.509829 6.824552 30 C 5.063536 8.599003 10.694562 2.592084 7.898121 31 C 6.457914 9.733741 11.846666 1.163544 9.214373 32 H 3.327944 4.925373 5.933722 10.930034 2.141516 33 H 2.999946 2.717626 4.209000 9.419693 2.165626 34 H 4.023498 3.298860 3.917513 11.049569 2.202773 35 H 2.764488 5.292402 7.051509 9.268928 2.819166 36 H 4.039541 5.460256 6.747599 11.021700 2.763188 37 H 3.252043 6.374521 7.830233 10.137603 3.497063 38 H 3.752553 1.945065 4.033506 9.615983 1.929756 39 H 5.199207 3.495496 4.751167 11.358108 2.709281 40 H 7.576729 5.867555 5.275042 15.005657 4.724238 41 H 7.518902 5.168300 5.456345 13.820847 4.711611 42 H 6.403628 3.227065 2.154215 12.974313 3.908379 43 H 3.358867 7.255834 8.682854 7.738114 5.766220 44 H 7.142464 2.102567 2.149697 12.020929 4.873413 45 H 4.093905 8.330817 10.071957 5.636192 7.082138 46 H 2.452417 5.729106 7.918368 5.653347 4.739126 47 H 5.836996 9.733499 11.646477 3.491131 8.862300 48 H 4.845976 7.645721 9.864938 3.491060 7.149309 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404538 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402194 5.991630 5.401267 22 C 3.912913 4.504050 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528345 6.982782 5.318055 3.578056 25 C 5.570263 3.465740 4.006577 6.469776 6.135908 26 C 6.154003 6.680761 8.288422 6.583140 4.722121 27 C 5.200806 5.764102 6.971618 5.365796 4.115871 28 C 7.344290 7.807691 9.382832 7.655802 5.970288 29 C 6.562423 7.036309 8.237083 6.632507 5.501386 30 C 7.522430 7.965389 9.363137 7.679909 6.298551 31 C 8.895587 9.288153 10.656921 8.982971 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618100 34 H 2.745509 1.088790 2.860911 4.219360 3.077376 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238517 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183240 6.978317 45 H 6.339659 6.867395 8.570086 6.883485 4.849142 46 H 4.547182 5.149532 6.111811 4.615980 3.709173 47 H 8.285588 8.719485 10.374910 8.627778 6.868243 48 H 7.027732 7.464056 8.476802 6.967886 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090198 6.840833 4.147682 4.709697 22 C 6.648723 7.243269 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881125 7.709850 1.467735 9.232573 9.085672 25 C 4.603359 4.080352 7.279761 5.198593 4.728403 26 C 9.106823 9.076654 2.508191 10.473583 10.449519 27 C 8.053809 7.461034 2.478592 9.350838 8.835711 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370130 8.619752 3.758571 10.646888 9.980084 30 C 10.414479 9.856385 4.267149 11.731814 11.230966 31 C 11.754080 11.065235 5.695662 13.054475 12.426880 32 H 2.755095 3.857358 4.315327 3.989269 4.830679 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909060 4.160998 4.714476 4.188934 5.155749 35 H 4.550473 3.809572 4.075327 5.572143 4.968435 36 H 3.361566 2.986910 5.339843 4.148440 3.837468 37 H 4.552376 4.617141 4.323429 5.521535 5.573072 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590968 7.110531 3.981131 5.089863 43 H 7.567556 8.279117 2.219712 8.922194 9.548597 44 H 5.484120 4.605312 7.995023 5.958821 5.139725 45 H 9.245922 9.484275 2.740924 10.618172 10.833802 46 H 7.275052 6.488338 2.666108 8.525864 7.851134 47 H 11.234539 11.094397 4.655269 12.600879 12.476674 48 H 9.697466 8.689215 4.628206 10.915634 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860895 2.536322 9.745508 0.000000 25 C 2.089868 7.649848 5.229774 8.000696 0.000000 26 C 8.956962 3.029839 11.059243 1.403627 9.169887 27 C 7.984181 3.768228 9.670126 1.403630 7.769347 28 C 10.004148 4.411477 12.148411 2.425153 10.005270 29 C 9.140143 4.951299 10.892669 2.426028 8.733958 30 C 10.089561 5.212499 12.076067 2.799649 9.809662 31 C 11.324978 6.617336 13.335413 4.228188 10.895621 32 H 4.797988 4.233724 4.857399 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632129 3.889984 34 H 2.645731 4.498241 5.139478 5.982686 4.132621 35 H 6.304940 4.871672 5.719045 4.864292 6.452189 36 H 5.961843 5.803169 4.322755 6.375341 6.415583 37 H 6.876250 4.697684 5.948856 5.370271 7.496910 38 H 3.670967 5.579711 5.075817 5.536902 3.128996 39 H 4.553988 7.206646 3.374994 7.310132 4.102680 40 H 4.638242 8.531009 2.164101 9.965666 5.933373 41 H 5.519552 9.390196 2.146743 9.746188 5.203551 42 H 1.080768 6.923088 4.803487 8.248568 3.149764 43 H 7.584812 1.081203 9.808189 2.945841 8.443527 44 H 3.135220 8.478628 5.778385 8.579159 1.081219 45 H 9.135727 2.738512 11.322702 2.164574 9.573129 46 H 7.326286 4.029113 8.748940 2.148172 7.002260 47 H 10.886908 5.076504 13.148643 3.409850 10.947495 48 H 9.442612 5.892869 11.027639 3.411086 8.807645 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732455 4.912427 6.826554 6.151736 7.009375 34 H 7.025617 6.429288 8.245545 7.742203 8.564271 35 H 6.188024 4.660946 7.125904 5.841596 6.979961 36 H 7.661225 6.340459 8.715630 7.574514 8.680482 37 H 6.510334 5.573605 7.606837 6.817866 7.743627 38 H 6.875145 5.164561 7.722432 6.240665 7.449113 39 H 8.704199 6.881846 9.575608 7.946615 9.241727 40 H 11.150181 10.190960 12.375727 11.515057 12.545948 41 H 11.133138 9.364073 12.047990 10.426531 11.729438 42 H 9.279986 8.532199 10.409083 9.746090 10.623541 43 H 2.927464 4.311187 4.259348 5.312265 5.292574 44 H 9.751028 8.197458 10.478128 9.043595 10.156565 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324294 3.300744 0.000000 34 H 9.927248 2.577938 1.778457 0.000000 35 H 8.219199 3.061658 4.289978 4.727908 0.000000 36 H 9.955388 2.501116 4.743214 4.519875 1.775655 37 H 9.049462 2.483797 4.906069 4.855773 1.774296 38 H 8.614356 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310801 4.507703 4.621126 3.491364 40 H 13.895605 4.521077 6.125969 4.662367 6.452103 41 H 12.859542 5.808990 6.569867 6.159166 5.525982 42 H 11.906769 4.727141 3.640897 2.544184 6.712131 43 H 6.626583 5.172264 4.590867 5.263722 5.934394 44 H 11.148214 6.857775 4.779966 5.184239 7.047466 45 H 4.583063 6.842578 5.943797 7.048339 6.647904 46 H 4.597579 5.563240 4.414479 5.917145 3.817564 47 H 2.673750 8.957176 7.721313 9.091384 8.142039 48 H 2.673390 8.041723 6.638555 8.268433 6.066487 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672885 2.394301 0.000000 40 H 4.960397 6.180210 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303222 42 H 6.195814 7.016227 4.496618 5.224576 4.234972 43 H 6.849164 5.674816 6.556680 8.261330 9.376360 44 H 7.091787 8.242652 3.647721 4.459280 6.724884 45 H 7.970239 6.712385 7.409677 9.223324 11.207299 46 H 5.513816 4.974204 4.243819 5.854381 9.416660 47 H 9.700529 8.515484 8.757888 10.637972 13.290570 48 H 7.822010 7.237384 6.325748 7.910754 11.840333 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433087 7.587725 0.000000 44 H 5.408659 4.166922 9.274827 0.000000 45 H 11.589756 9.338273 2.281062 10.236636 0.000000 46 H 8.334829 7.936914 4.777697 7.401849 4.298911 47 H 13.105126 11.247258 4.716005 11.429516 2.459396 48 H 10.352026 10.137620 6.332119 8.996983 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357494812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814925568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3341 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001308 -0.000001746 -0.000001326 2 9 0.000000856 -0.000001223 0.000001059 3 9 -0.000000687 0.000000880 0.000002709 4 8 -0.000000555 0.000000759 0.000000622 5 7 0.000000270 -0.000000561 0.000002446 6 7 0.000000124 -0.000000169 -0.000001428 7 7 -0.000000134 0.000000188 0.000002645 8 7 0.000000305 -0.000000587 0.000004150 9 7 -0.000000831 0.000001244 -0.000003435 10 6 -0.000000079 0.000000056 0.000000531 11 6 0.000000137 -0.000000251 -0.000000632 12 6 0.000000524 -0.000000775 0.000001199 13 6 -0.000000249 0.000000240 0.000001213 14 6 -0.000000388 0.000000576 -0.000001269 15 6 0.000000527 -0.000000596 -0.000001211 16 6 0.000000262 -0.000000345 0.000001244 17 6 -0.000000785 0.000001115 0.000001557 18 6 0.000000497 -0.000000708 -0.000001848 19 6 0.000000127 -0.000000188 0.000001899 20 6 -0.000000969 0.000001354 0.000002005 21 6 0.000000567 -0.000000851 0.000003162 22 6 0.000001135 -0.000001580 -0.000001933 23 6 -0.000000561 0.000000662 0.000002265 24 6 0.000000244 -0.000000295 -0.000002207 25 6 -0.000000259 0.000000272 0.000003745 26 6 0.000000637 -0.000000751 -0.000002813 27 6 -0.000000366 0.000000599 -0.000001979 28 6 0.000000327 -0.000000330 -0.000003218 29 6 -0.000000598 0.000000975 -0.000002225 30 6 -0.000000290 0.000000510 -0.000002853 31 6 -0.000000673 0.000000896 -0.000003137 32 1 0.000000550 -0.000000742 -0.000000574 33 1 0.000000584 -0.000000810 0.000000894 34 1 0.000000954 -0.000001352 0.000001121 35 1 -0.000000747 0.000001076 -0.000001321 36 1 -0.000000578 0.000000841 -0.000000890 37 1 -0.000000213 0.000000355 -0.000002097 38 1 -0.000000615 0.000000824 0.000001299 39 1 -0.000001194 0.000001625 0.000001348 40 1 0.000000460 -0.000000699 0.000002017 41 1 -0.000001486 0.000002014 0.000002292 42 1 0.000001068 -0.000001531 0.000003081 43 1 0.000001549 -0.000002123 -0.000002233 44 1 -0.000000592 0.000000715 0.000004274 45 1 0.000001081 -0.000001415 -0.000003068 46 1 -0.000000658 0.000000932 -0.000001462 47 1 0.000000574 -0.000000722 -0.000003613 48 1 -0.000001160 0.000001644 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004274 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000028 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= 2.96D-11 DEPred=-1.35D-12 R=-2.19D+01 Trust test=-2.19D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00193 0.00319 0.00371 0.00604 Eigenvalues --- 0.00668 0.01020 0.01240 0.01498 0.01547 Eigenvalues --- 0.01819 0.01903 0.01939 0.02046 0.02064 Eigenvalues --- 0.02123 0.02130 0.02166 0.02175 0.02176 Eigenvalues --- 0.02189 0.02197 0.02201 0.02222 0.02226 Eigenvalues --- 0.02244 0.02257 0.02268 0.02315 0.02442 Eigenvalues --- 0.02482 0.02510 0.02745 0.03525 0.04071 Eigenvalues --- 0.04950 0.05156 0.05402 0.05619 0.05664 Eigenvalues --- 0.05684 0.05943 0.06613 0.06711 0.07015 Eigenvalues --- 0.07879 0.08501 0.08775 0.09213 0.12780 Eigenvalues --- 0.14289 0.14959 0.15626 0.15963 0.15989 Eigenvalues --- 0.16001 0.16004 0.16010 0.16011 0.16021 Eigenvalues --- 0.16057 0.16115 0.16171 0.16372 0.17281 Eigenvalues --- 0.17916 0.19738 0.21001 0.22043 0.22187 Eigenvalues --- 0.22518 0.22773 0.23205 0.23918 0.24211 Eigenvalues --- 0.24591 0.24748 0.24960 0.25030 0.25174 Eigenvalues --- 0.25325 0.25784 0.25897 0.26474 0.27879 Eigenvalues --- 0.28438 0.28996 0.30629 0.32222 0.32341 Eigenvalues --- 0.33052 0.33709 0.34234 0.34455 0.34471 Eigenvalues --- 0.34614 0.34647 0.34909 0.35192 0.35341 Eigenvalues --- 0.35367 0.35421 0.35481 0.35560 0.35583 Eigenvalues --- 0.35705 0.35920 0.36037 0.36183 0.36261 Eigenvalues --- 0.37417 0.41119 0.41898 0.42351 0.42798 Eigenvalues --- 0.43279 0.44867 0.45326 0.45724 0.46135 Eigenvalues --- 0.46559 0.46764 0.47211 0.47477 0.47729 Eigenvalues --- 0.49142 0.49404 0.49838 0.50222 0.52401 Eigenvalues --- 0.53174 0.54093 0.55414 0.56568 0.61455 Eigenvalues --- 0.63381 0.67301 1.26310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.79039467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27490957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17843 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 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2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 -0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 0.00000 0.00000 -0.76866 D7 1.34107 -0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 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-0.00000 -0.00000 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93695 -0.00000 0.00000 -0.00001 -0.00001 -0.93696 D31 1.22093 -0.00000 0.00000 -0.00001 -0.00001 1.22091 D32 -3.01216 -0.00000 0.00000 -0.00001 -0.00001 -3.01218 D33 -3.00763 -0.00000 0.00000 -0.00001 -0.00001 -3.00764 D34 -0.84975 0.00000 0.00000 -0.00001 -0.00001 -0.84976 D35 1.20035 -0.00000 0.00000 -0.00001 -0.00001 1.20033 D36 1.16851 -0.00000 0.00000 -0.00001 -0.00001 1.16850 D37 -2.95680 0.00000 0.00000 -0.00001 -0.00001 -2.95681 D38 -0.90670 -0.00000 0.00000 -0.00001 -0.00001 -0.90672 D39 1.23610 0.00000 0.00000 -0.00000 -0.00000 1.23610 D40 -0.84501 -0.00000 0.00000 -0.00000 -0.00000 -0.84501 D41 -2.95530 0.00000 0.00000 -0.00000 -0.00000 -2.95530 D42 -2.98987 0.00000 0.00000 -0.00000 -0.00000 -2.98987 D43 1.21221 -0.00000 0.00000 -0.00000 -0.00000 1.21220 D44 -0.89809 0.00000 0.00000 -0.00000 -0.00000 -0.89809 D45 -0.88622 0.00000 0.00000 -0.00000 -0.00000 -0.88622 D46 -2.96733 -0.00000 0.00000 -0.00000 -0.00000 -2.96733 D47 1.20556 0.00000 0.00000 -0.00000 -0.00000 1.20556 D48 -3.05740 -0.00000 0.00000 -0.00001 -0.00001 -3.05741 D49 0.07274 -0.00000 0.00000 -0.00001 -0.00001 0.07273 D50 1.15534 -0.00000 0.00000 -0.00001 -0.00001 1.15533 D51 -1.99770 -0.00000 0.00000 -0.00001 -0.00001 -1.99771 D52 -0.95619 0.00000 0.00000 -0.00001 -0.00001 -0.95620 D53 2.17395 0.00000 0.00000 -0.00001 -0.00001 2.17395 D54 1.11577 -0.00000 0.00000 -0.00001 -0.00001 1.11575 D55 -0.98282 -0.00000 0.00000 -0.00001 -0.00001 -0.98283 D56 -3.07505 -0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05367 0.00000 0.00000 -0.00001 -0.00001 -1.05368 D58 3.13093 0.00000 0.00000 -0.00001 -0.00001 3.13092 D59 1.03870 0.00000 0.00000 -0.00001 -0.00001 1.03869 D60 -3.12180 -0.00000 0.00000 -0.00001 -0.00001 -3.12181 D61 1.06280 -0.00000 0.00000 -0.00001 -0.00001 1.06279 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02944 D63 1.87902 -0.00000 0.00000 -0.00003 -0.00003 1.87899 D64 -1.25158 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0.00000 0.00000 0.00000 -3.14084 D83 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12646 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D87 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D88 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96799 -0.00000 0.00000 -0.00006 -0.00006 -2.96806 D90 0.17562 -0.00000 0.00000 -0.00006 -0.00006 0.17556 D91 0.18811 -0.00000 0.00000 -0.00007 -0.00007 0.18804 D92 -2.95146 -0.00000 0.00000 -0.00007 -0.00007 -2.95153 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00001 0.00001 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.967817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632331 2.627223 2 9 0 -3.562726 -1.019436 1.751008 3 9 0 -6.953491 -0.906477 -1.481434 4 8 0 -0.769917 0.276165 -1.203090 5 7 0 -2.139486 1.986223 0.764353 6 7 0 1.556504 -1.068158 0.257565 7 7 0 -1.855741 2.696832 -0.348887 8 7 0 -3.727062 3.486195 0.631644 9 7 0 8.614150 0.926767 -1.746343 10 6 0 -1.497964 -0.215945 -0.101450 11 6 0 -0.872964 -1.582236 0.305329 12 6 0 -1.382499 0.793794 1.068576 13 6 0 -2.971772 -0.418656 -0.466351 14 6 0 -0.802232 -2.535990 -0.888560 15 6 0 0.489486 -1.405512 0.914393 16 6 0 -3.934365 -0.804136 0.467445 17 6 0 -3.417743 -0.207590 -1.772131 18 6 0 2.656140 -0.963899 1.077844 19 6 0 -5.274462 -0.974748 0.158321 20 6 0 -4.752244 -0.367581 -2.134358 21 6 0 -3.261687 2.458875 1.325482 22 6 0 2.412127 -1.233147 2.402280 23 6 0 -5.660238 -0.748773 -1.156436 24 6 0 3.943319 -0.572074 0.491425 25 6 0 -2.836612 3.584778 -0.383085 26 6 0 5.139768 -0.644685 1.221773 27 6 0 3.983350 -0.109799 -0.833293 28 6 0 6.342747 -0.258733 0.652459 29 6 0 5.180932 0.277310 -1.414481 30 6 0 6.368278 0.205787 -0.671565 31 6 0 7.606057 0.602974 -1.263910 32 1 0 -1.530791 -2.008693 1.069479 33 1 0 -0.332090 1.063937 1.199540 34 1 0 -1.766398 0.383428 2.001146 35 1 0 -0.133950 -2.135011 -1.652035 36 1 0 -1.794035 -2.674781 -1.326891 37 1 0 -0.424259 -3.510944 -0.570066 38 1 0 -0.985781 1.225750 -1.277521 39 1 0 -2.686383 0.084322 -2.517585 40 1 0 -5.988678 -1.270839 0.917909 41 1 0 -5.088616 -0.201781 -3.152070 42 1 0 -3.687896 2.035997 2.224137 43 1 0 3.095439 -1.208761 3.239830 44 1 0 -2.900946 4.328242 -1.165489 45 1 0 5.137308 -1.016596 2.241333 46 1 0 3.057985 -0.056673 -1.396744 47 1 0 7.264291 -0.319242 1.222383 48 1 0 5.204675 0.636670 -2.438324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771415 4.686015 0.000000 4 O 4.545396 4.266739 6.301802 0.000000 5 N 4.998320 3.468875 6.048630 2.944630 0.000000 6 N 2.562168 5.332848 8.687363 3.058260 4.821454 7 N 5.869564 4.597174 6.344569 2.787168 1.350844 8 N 7.094639 4.645503 5.845555 4.734475 2.188133 9 N 9.345176 12.817779 15.677449 9.422267 11.093544 10 C 3.815695 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105084 6.373537 2.395747 3.814273 12 C 3.593690 2.916660 6.358414 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423577 2.826796 14 C 3.952765 4.109450 6.390994 2.829874 4.997077 15 C 1.749152 4.155647 7.834982 2.982930 4.293935 16 C 5.235168 1.353516 3.594958 3.737843 3.331043 17 C 6.233377 3.618374 3.615863 2.751147 3.588943 18 C 2.536710 6.255439 9.944758 4.298637 5.639106 19 C 6.554962 2.338523 2.347892 4.869204 4.354618 20 C 7.394582 4.115330 2.358433 4.140121 4.557348 21 C 5.884137 3.517151 5.730078 4.167352 1.340747 22 C 1.712500 6.014041 10.144197 5.040051 5.810707 23 C 7.506178 3.595281 1.342758 4.996790 4.854413 24 C 3.975697 7.624132 11.079011 5.079910 6.604536 25 C 7.016455 5.126440 6.190835 3.986296 2.087577 26 C 4.702662 8.726622 12.394466 6.453859 7.753609 27 C 4.966886 8.028033 10.984957 4.783227 6.665951 28 C 6.077046 9.995192 13.481952 7.370154 8.775000 29 C 6.285579 9.389006 12.192213 5.954603 7.826635 30 C 6.759462 10.295381 13.392631 7.158303 8.809873 31 C 8.183993 11.681766 14.639200 8.382567 10.050016 32 H 2.797391 2.360481 6.093252 3.311205 4.052526 33 H 3.241190 3.883500 7.410338 2.566107 2.075254 34 H 3.293687 2.292899 6.379510 3.357321 2.058593 35 H 4.400861 4.957995 6.931417 2.533728 5.181281 36 H 4.822381 3.916874 5.456260 3.126057 5.120313 37 H 3.893482 4.630871 7.088350 3.855177 5.911135 38 H 5.144960 4.566563 6.340468 0.976652 2.465482 39 H 6.427109 4.495236 4.501500 2.331854 3.832419 40 H 6.973159 2.577306 2.611603 5.841860 5.044633 41 H 8.347285 5.199720 2.601035 4.762155 5.368715 42 H 5.781111 3.094380 5.749219 4.832959 2.128619 43 H 2.449355 6.825217 11.106876 6.073345 6.613648 44 H 7.958061 6.127118 6.627611 4.578430 3.128764 45 H 4.435178 8.713840 12.651424 6.959209 8.009377 46 H 4.893492 7.393854 10.047835 3.847222 5.988111 47 H 6.780615 10.862505 14.484502 8.413437 9.693089 48 H 7.109496 9.857003 12.293004 6.111589 8.124970 6 7 8 9 10 6 N 0.000000 7 N 5.117260 0.000000 8 N 6.985567 2.255300 0.000000 9 N 7.603008 10.710025 12.826185 0.000000 10 C 3.191385 2.945081 4.383167 10.308555 0.000000 11 C 2.483722 4.438949 5.825920 10.025457 1.556548 12 C 3.572443 2.419652 3.596792 10.386262 1.549796 13 C 4.631543 3.311433 4.126005 11.733802 1.531781 14 C 3.005290 5.365030 6.865302 10.069494 2.546800 15 C 1.297597 4.891339 6.464366 8.861670 2.529222 16 C 5.501218 4.152571 4.298474 12.859319 2.570147 17 C 5.440899 3.591816 4.417903 12.085275 2.544955 18 C 1.375836 5.982773 7.794081 6.859193 4.382550 19 C 6.832325 5.042362 4.745366 14.146980 3.860725 20 C 6.783245 4.579112 4.853180 13.434522 3.840058 21 C 6.065920 2.199277 1.324150 12.361997 3.507352 22 C 2.314975 6.420930 7.943361 7.767972 4.753122 23 C 7.360895 5.196010 4.986918 14.384490 4.326826 24 C 2.449015 6.709767 8.678938 5.391733 5.485061 25 C 6.431152 1.323528 1.353623 11.833995 4.039405 26 C 3.734810 7.910111 9.799648 4.832235 6.781904 27 C 2.828074 6.496677 8.632941 4.832436 5.530973 28 C 4.870239 8.772301 10.743648 3.509833 7.876989 29 C 4.212185 7.516937 9.686895 3.509830 6.824589 30 C 5.063535 8.599065 10.694640 2.592084 7.898143 31 C 6.457914 9.733813 11.846758 1.163544 9.214398 32 H 3.327942 4.925375 5.933726 10.930032 2.141517 33 H 2.999989 2.717624 4.209000 9.419779 2.165626 34 H 4.023538 3.298860 3.917513 11.049646 2.202774 35 H 2.764486 5.292397 7.051497 9.268907 2.819160 36 H 4.039536 5.460268 6.747599 11.021678 2.763193 37 H 3.252014 6.374522 7.830234 10.137541 3.497064 38 H 3.752562 1.945064 4.033503 9.616021 1.929757 39 H 5.199207 3.495486 4.751147 11.358105 2.709282 40 H 7.576735 5.867568 5.275058 15.005676 4.724236 41 H 7.518900 5.168295 5.456326 13.820835 4.711610 42 H 6.403664 3.227065 2.154215 12.974414 3.908375 43 H 3.358867 7.255806 8.682843 7.738124 5.766210 44 H 7.142485 2.102568 2.149697 12.021017 4.873415 45 H 4.093916 8.330757 10.071906 5.636191 7.082126 46 H 2.452404 5.729267 7.918532 5.653348 4.739180 47 H 5.837001 9.733477 11.646466 3.491130 8.862297 48 H 4.845968 7.645881 9.865112 3.491061 7.149357 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520793 2.520282 0.000000 14 C 1.529713 3.905708 3.060762 0.000000 15 C 1.502818 2.892240 3.854951 2.489409 0.000000 16 C 3.162893 3.070302 1.395404 3.827313 4.486856 17 C 3.561094 3.635190 1.395888 3.611515 4.890692 18 C 3.665201 4.404563 5.861332 4.277680 2.217234 19 C 4.445653 4.370775 2.449864 4.851214 5.829262 20 C 4.740914 4.791947 2.440274 4.675105 6.152066 21 C 4.803882 2.523855 3.402191 5.991626 5.401276 22 C 3.912913 4.504047 6.154575 4.781122 2.437224 23 C 5.074387 5.062533 2.795182 5.183254 6.522173 24 C 4.924596 5.528385 6.982790 5.318043 3.578056 25 C 5.570265 3.465741 4.006580 6.469776 6.135909 26 C 6.154009 6.680768 8.288421 6.583153 4.722125 27 C 5.200800 5.764194 6.971640 5.365748 4.115867 28 C 7.344294 7.807714 9.382834 7.655806 5.970291 29 C 6.562417 7.036403 8.237105 6.632458 5.501382 30 C 7.522429 7.965450 9.363150 7.679886 6.298551 31 C 8.895586 9.288221 10.656936 8.982945 7.708735 32 H 1.094772 2.806408 2.638829 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188158 2.618106 34 H 2.745514 1.088790 2.860909 4.219362 3.077394 35 H 2.164019 4.187899 3.522067 1.090998 2.739962 36 H 2.169371 4.235403 2.686577 1.093192 3.442218 37 H 2.165079 4.704693 4.007845 1.093086 2.733384 38 H 3.225357 2.418294 2.703004 3.786247 3.728866 39 H 3.746297 3.881239 2.131196 3.615215 4.907568 40 H 5.161662 5.049980 3.426969 5.635882 6.479565 41 H 5.624143 5.704413 3.426537 5.380065 7.007162 42 H 4.969634 2.862384 3.711721 6.238509 5.568656 43 H 4.949647 5.364373 7.153397 5.830693 3.498193 44 H 6.419483 4.448489 4.798630 7.183242 6.978315 45 H 6.339671 6.867369 8.570079 6.883526 4.849152 46 H 4.547171 5.149661 6.111844 4.615900 3.709165 47 H 8.285594 8.719489 10.374906 8.627795 6.868247 48 H 7.027722 7.464175 8.476832 6.967817 6.135489 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620639 6.751771 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762043 1.392013 8.096789 2.428527 0.000000 21 C 3.440344 4.090184 6.840861 4.147686 4.709683 22 C 6.648728 7.243262 1.373378 8.011601 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709849 1.467735 9.232583 9.085669 25 C 4.603372 4.080345 7.279773 5.198607 4.728398 26 C 9.106828 9.076646 2.508192 10.473589 10.449512 27 C 8.053833 7.461042 2.478592 9.350856 8.835713 28 C 10.293237 10.057257 3.777471 11.649738 11.440150 29 C 9.370155 8.619759 3.758572 10.646907 9.980085 30 C 10.414497 9.856385 4.267150 11.731827 11.230963 31 C 11.754100 11.065236 5.695663 13.054490 12.426876 32 H 2.755099 3.857371 4.315327 3.989276 4.830692 33 H 4.123354 4.468653 3.613370 5.446780 5.718556 34 H 2.909059 4.160993 4.714511 4.188932 5.155742 35 H 4.550447 3.809550 4.075334 5.572114 4.968408 36 H 3.361542 2.986921 5.339843 4.148414 3.837470 37 H 4.552370 4.617147 4.323413 5.521531 5.573077 38 H 3.982397 2.865927 4.858590 5.029574 4.178411 39 H 3.355178 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869952 8.651744 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348592 4.590950 7.110566 3.981127 5.089843 43 H 7.567561 8.279108 2.219712 8.922202 9.548592 44 H 5.484134 4.605308 7.995030 5.958838 5.139724 45 H 9.245921 9.484265 2.740927 10.618175 10.833796 46 H 7.275085 6.488354 2.666107 8.525888 7.851141 47 H 11.234542 11.094387 4.655269 12.600882 12.476664 48 H 9.697498 8.689228 4.628206 10.915656 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711897 8.835278 0.000000 24 C 7.860943 2.536323 9.745510 0.000000 25 C 2.089868 7.649831 5.229780 8.000728 0.000000 26 C 8.956969 3.029837 11.059242 1.403628 9.169872 27 C 7.984295 3.768233 9.670134 1.403630 7.769457 28 C 10.004174 4.411477 12.148411 2.425153 10.005276 29 C 9.140265 4.951305 10.892676 2.426029 8.734079 30 C 10.089640 5.212503 12.076070 2.799650 9.809730 31 C 11.325068 6.617341 13.335416 4.228189 10.895702 32 H 4.797990 4.233725 4.857409 5.688928 5.924697 33 H 3.247192 3.775434 6.101287 4.632179 3.889983 34 H 2.645731 4.498254 5.139473 5.982735 4.132621 35 H 6.304930 4.871687 5.719014 4.864290 6.452178 36 H 5.961838 5.803173 4.322741 6.375334 6.415592 37 H 6.876252 4.697689 5.948856 5.370238 7.496911 38 H 3.670963 5.579685 5.075820 5.536910 3.128994 39 H 4.553970 7.206635 3.374994 7.310126 4.102664 40 H 4.638251 8.531020 2.164101 9.965678 5.933391 41 H 5.519533 9.390190 2.146744 9.746180 5.203540 42 H 1.080768 6.923099 4.803473 8.248622 3.149764 43 H 7.584809 1.081203 9.808191 2.945844 8.443504 44 H 3.135220 8.478606 5.778395 8.579186 1.081218 45 H 9.135688 2.738505 11.322701 2.164575 9.573067 46 H 7.326442 4.029120 8.748952 2.148171 7.002424 47 H 10.886908 5.076503 13.148639 3.409850 10.947472 48 H 9.442773 5.892876 11.027648 3.411087 8.807817 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810291 6.134500 8.076439 7.512862 8.386325 33 H 5.732461 4.912544 6.826580 6.151853 7.009450 34 H 7.025637 6.429380 8.245579 7.742298 8.564339 35 H 6.188049 4.660900 7.125919 5.841550 6.979945 36 H 7.661240 6.340422 8.715637 7.574476 8.680465 37 H 6.510340 5.573517 7.606827 6.817776 7.743575 38 H 6.875125 5.164620 7.722424 6.240725 7.449141 39 H 8.704188 6.881850 9.575596 7.946617 9.241722 40 H 11.150190 10.190980 12.375737 11.515078 12.545965 41 H 11.133127 9.364068 12.047977 10.426523 11.729427 42 H 9.280002 8.532311 10.409118 9.746211 10.623624 43 H 2.927460 4.311198 4.259349 5.312278 5.292583 44 H 9.751005 8.197567 10.478127 9.043716 10.156629 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149304 3.877401 1.085227 3.413108 2.159984 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324376 3.300736 0.000000 34 H 9.927321 2.577936 1.778456 0.000000 35 H 8.219180 3.061659 4.289989 4.727912 0.000000 36 H 9.955369 2.501112 4.743222 4.519871 1.775655 37 H 9.049404 2.483802 4.906071 4.855779 1.774296 38 H 8.614390 4.033245 2.566968 3.473979 3.487204 39 H 10.381474 4.310816 4.507699 4.621121 3.491351 40 H 13.895623 4.521080 6.125969 4.662365 6.452073 41 H 12.859529 5.809004 6.569863 6.159159 5.525957 42 H 11.906863 4.727140 3.640897 2.544182 6.712119 43 H 6.626593 5.172264 4.590849 5.263731 5.934411 44 H 11.148292 6.857781 4.779965 5.184239 7.047456 45 H 4.583062 6.842590 5.943758 7.048327 6.647957 46 H 4.597579 5.563228 4.414642 5.917265 3.817475 47 H 2.673750 8.957181 7.721315 9.091401 8.142068 48 H 2.673390 8.041712 6.638703 8.268548 6.066415 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983699 4.822040 0.000000 39 H 3.134755 4.672897 2.394298 0.000000 40 H 4.960364 6.180202 6.006817 4.954214 0.000000 41 H 4.505694 6.274833 4.731283 2.501030 4.303223 42 H 6.195800 7.016227 4.496613 5.224556 4.234973 43 H 6.849168 5.674823 6.556650 8.261316 9.376372 44 H 7.091801 8.242654 3.647721 4.459266 6.724905 45 H 7.970277 6.712433 7.409633 9.223310 11.207304 46 H 5.513752 4.974073 4.243921 5.854394 9.416684 47 H 9.700548 8.515493 8.757865 10.637957 13.290577 48 H 7.821952 7.237264 6.325838 7.910763 11.840357 41 42 43 44 45 41 H 0.000000 42 H 5.989430 0.000000 43 H 10.433080 7.587734 0.000000 44 H 5.408652 4.166922 9.274798 0.000000 45 H 11.589747 9.338246 2.281042 10.236564 0.000000 46 H 8.334827 7.937062 4.777712 7.402015 4.298911 47 H 13.105112 11.247269 4.716001 11.429483 2.459394 48 H 10.352018 10.137775 6.332134 8.997161 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1345900154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0803331267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2285 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3338 2002. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000982 -0.000001637 -0.000001847 2 9 0.000000739 -0.000001264 0.000000952 3 9 -0.000000594 0.000000867 0.000002804 4 8 -0.000000372 0.000000759 0.000000372 5 7 0.000000657 -0.000000689 0.000002376 6 7 0.000000503 0.000000119 -0.000001446 7 7 -0.000000078 0.000000121 0.000002363 8 7 0.000000364 -0.000000559 0.000003885 9 7 -0.000000742 0.000001319 -0.000003526 10 6 0.000000238 -0.000000226 0.000000782 11 6 0.000000021 0.000000182 -0.000000576 12 6 0.000000567 -0.000000545 0.000001287 13 6 -0.000000234 0.000000354 0.000000748 14 6 -0.000000360 0.000000259 -0.000001446 15 6 0.000000383 -0.000000910 -0.000000421 16 6 -0.000000177 -0.000000487 0.000001812 17 6 -0.000000976 0.000001056 0.000001353 18 6 0.000000008 -0.000000943 -0.000002114 19 6 0.000000436 -0.000000177 0.000002147 20 6 -0.000001156 0.000001306 0.000002209 21 6 0.000000497 -0.000000960 0.000003249 22 6 0.000001401 -0.000001571 -0.000001725 23 6 -0.000000526 0.000000799 0.000001737 24 6 0.000000495 -0.000000164 -0.000002105 25 6 -0.000000535 0.000000344 0.000004231 26 6 0.000000876 -0.000000778 -0.000002749 27 6 -0.000000457 0.000000741 -0.000002439 28 6 0.000000221 -0.000000496 -0.000002864 29 6 -0.000000680 0.000000956 -0.000002064 30 6 -0.000000162 0.000000647 -0.000003172 31 6 -0.000000969 0.000000758 -0.000002910 32 1 0.000000601 -0.000000729 -0.000000619 33 1 0.000000501 -0.000000761 0.000000888 34 1 0.000000953 -0.000001494 0.000001070 35 1 -0.000000667 0.000001137 -0.000001328 36 1 -0.000000562 0.000000897 -0.000000849 37 1 -0.000000292 0.000000443 -0.000002039 38 1 -0.000000643 0.000000892 0.000001347 39 1 -0.000001117 0.000001566 0.000001451 40 1 0.000000396 -0.000000706 0.000002023 41 1 -0.000001514 0.000002004 0.000002277 42 1 0.000000979 -0.000001398 0.000003170 43 1 0.000001642 -0.000002112 -0.000002286 44 1 -0.000000510 0.000000658 0.000004217 45 1 0.000001038 -0.000001472 -0.000003130 46 1 -0.000000592 0.000000951 -0.000001392 47 1 0.000000622 -0.000000758 -0.000003616 48 1 -0.000001206 0.000001703 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000103 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= 8.64D-12 DEPred=-1.97D-11 R=-4.39D-01 Trust test=-4.39D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00247 0.00292 0.00338 0.00611 Eigenvalues --- 0.00668 0.01014 0.01257 0.01505 0.01546 Eigenvalues --- 0.01814 0.01904 0.01940 0.02048 0.02064 Eigenvalues --- 0.02123 0.02130 0.02164 0.02174 0.02179 Eigenvalues --- 0.02188 0.02197 0.02202 0.02222 0.02228 Eigenvalues --- 0.02244 0.02257 0.02269 0.02318 0.02439 Eigenvalues --- 0.02475 0.02511 0.02751 0.03571 0.04054 Eigenvalues --- 0.04944 0.05082 0.05427 0.05614 0.05664 Eigenvalues --- 0.05682 0.05947 0.06593 0.06705 0.06980 Eigenvalues --- 0.07852 0.08508 0.08749 0.09214 0.12685 Eigenvalues --- 0.13974 0.14916 0.15596 0.15964 0.15989 Eigenvalues --- 0.16001 0.16003 0.16010 0.16012 0.16022 Eigenvalues --- 0.16061 0.16107 0.16178 0.16374 0.17289 Eigenvalues --- 0.17908 0.19636 0.21187 0.21988 0.22170 Eigenvalues --- 0.22539 0.22761 0.22993 0.23850 0.24193 Eigenvalues --- 0.24496 0.24757 0.24968 0.25027 0.25177 Eigenvalues --- 0.25337 0.25779 0.25890 0.26445 0.27877 Eigenvalues --- 0.28334 0.29031 0.30621 0.32169 0.32299 Eigenvalues --- 0.33027 0.33674 0.34215 0.34452 0.34466 Eigenvalues --- 0.34585 0.34641 0.34908 0.35133 0.35340 Eigenvalues --- 0.35368 0.35414 0.35476 0.35560 0.35573 Eigenvalues --- 0.35702 0.35927 0.36025 0.36169 0.36234 Eigenvalues --- 0.37370 0.41047 0.41876 0.42303 0.42525 Eigenvalues --- 0.43283 0.44878 0.45356 0.45712 0.46086 Eigenvalues --- 0.46559 0.46726 0.47160 0.47473 0.47715 Eigenvalues --- 0.48988 0.49359 0.49848 0.50158 0.52384 Eigenvalues --- 0.53021 0.54009 0.55172 0.56513 0.61372 Eigenvalues --- 0.63422 0.67081 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.29378987D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37097 0.62903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 0.00000 1.90093 A11 1.93593 0.00000 -0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 -0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.135275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632368 2.627217 2 9 0 -3.562717 -1.019398 1.751024 3 9 0 -6.953505 -0.906462 -1.481395 4 8 0 -0.769919 0.276136 -1.203116 5 7 0 -2.139458 1.986224 0.764324 6 7 0 1.556498 -1.068164 0.257566 7 7 0 -1.855725 2.696817 -0.348930 8 7 0 -3.727026 3.486206 0.631619 9 7 0 8.614131 0.926838 -1.746309 10 6 0 -1.497960 -0.215957 -0.101464 11 6 0 -0.872970 -1.582247 0.305327 12 6 0 -1.382476 0.793793 1.068551 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536012 -0.888555 15 6 0 0.489481 -1.405529 0.914392 16 6 0 -3.934363 -0.804116 0.467459 17 6 0 -3.417752 -0.207614 -1.772131 18 6 0 2.656134 -0.963915 1.077844 19 6 0 -5.274464 -0.974720 0.158348 20 6 0 -4.752257 -0.367599 -2.134346 21 6 0 -3.261648 2.458891 1.325464 22 6 0 2.412124 -1.233181 2.402277 23 6 0 -5.660247 -0.748764 -1.156410 24 6 0 3.943312 -0.572076 0.491430 25 6 0 -2.836590 3.584770 -0.383124 26 6 0 5.139767 -0.644735 1.221762 27 6 0 3.983333 -0.109735 -0.833265 28 6 0 6.342744 -0.258766 0.652456 29 6 0 5.180913 0.277392 -1.414446 30 6 0 6.368265 0.205822 -0.671545 31 6 0 7.606040 0.603028 -1.263882 32 1 0 -1.530800 -2.008694 1.069479 33 1 0 -0.332063 1.063931 1.199499 34 1 0 -1.766367 0.383438 2.001128 35 1 0 -0.133946 -2.135051 -1.652026 36 1 0 -1.794042 -2.674792 -1.326893 37 1 0 -0.424287 -3.510969 -0.570048 38 1 0 -0.985780 1.225720 -1.277557 39 1 0 -2.686394 0.084277 -2.517595 40 1 0 -5.988678 -1.270791 0.917946 41 1 0 -5.088636 -0.201814 -3.152059 42 1 0 -3.687846 2.036029 2.224131 43 1 0 3.095439 -1.208802 3.239825 44 1 0 -2.900930 4.328224 -1.165537 45 1 0 5.137313 -1.016701 2.241302 46 1 0 3.057962 -0.056573 -1.396705 47 1 0 7.264293 -0.319314 1.222366 48 1 0 5.204649 0.636804 -2.438271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998340 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058259 4.821429 7 N 5.869591 4.597160 6.344561 2.787168 1.350844 8 N 7.094654 4.645485 5.845556 4.734479 2.188133 9 N 9.345173 12.817753 15.677450 9.422253 11.093478 10 C 3.815706 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593709 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109467 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557356 21 C 5.884148 3.517136 5.730085 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040069 5.810711 23 C 7.506173 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624116 11.079010 5.079910 6.604503 25 C 7.016479 5.126423 6.190828 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453869 7.753600 27 C 4.966884 8.028007 10.984956 4.783208 6.665876 28 C 6.077045 9.995177 13.481953 7.370158 8.774978 29 C 6.285577 9.388979 12.192214 5.954583 7.826555 30 C 6.759460 10.295359 13.392632 7.158294 8.809819 31 C 8.183991 11.681741 14.639202 8.382556 10.049955 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241222 3.883500 7.410340 2.566106 2.075254 34 H 3.293693 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958014 6.931445 2.533733 5.181287 36 H 4.822375 3.916901 5.456273 3.126039 5.120310 37 H 3.893465 4.630879 7.088350 3.855179 5.911134 38 H 5.144986 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781115 3.094369 5.749235 4.832965 2.128620 43 H 2.449356 6.825206 11.106872 6.073365 6.613656 44 H 7.958087 6.127100 6.627598 4.578432 3.128764 45 H 4.435178 8.713834 12.651422 6.959226 8.009396 46 H 4.893490 7.393824 10.047834 3.847187 5.988008 47 H 6.780615 10.862493 14.484504 8.413447 9.693082 48 H 7.109493 9.856972 12.293005 6.111558 8.124866 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709966 12.826109 0.000000 10 C 3.191374 2.945079 4.383168 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572415 2.419651 3.596792 10.386206 1.549796 13 C 4.631538 3.311427 4.126006 11.733790 1.531782 14 C 3.005299 5.365028 6.865305 10.069515 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152560 4.298464 12.859303 2.570149 17 C 5.440898 3.591817 4.417915 12.085274 2.544956 18 C 1.375836 5.982768 7.794063 6.859192 4.382545 19 C 6.832321 5.042349 4.745356 14.146968 3.860726 20 C 6.783246 4.579111 4.853192 13.434525 3.840059 21 C 6.065892 2.199277 1.324150 12.361921 3.507354 22 C 2.314976 6.420947 7.943363 7.767968 4.753127 23 C 7.360893 5.196003 4.986919 14.384488 4.326827 24 C 2.449015 6.709746 8.678905 5.391732 5.485051 25 C 6.431135 1.323528 1.353623 11.833929 4.039405 26 C 3.734807 7.910117 9.799641 4.832235 6.781902 27 C 2.828078 6.496608 8.632863 4.832435 5.530948 28 C 4.870238 8.772293 10.743627 3.509834 7.876983 29 C 4.212188 7.516862 9.686808 3.509829 6.824563 30 C 5.063535 8.599020 10.694581 2.592083 7.898126 31 C 6.457914 9.733761 11.846689 1.163544 9.214379 32 H 3.327943 4.925372 5.933722 10.930033 2.141516 33 H 2.999955 2.717626 4.209000 9.419711 2.165626 34 H 4.023504 3.298860 3.917513 11.049584 2.202773 35 H 2.764486 5.292403 7.051510 9.268921 2.819166 36 H 4.039539 5.460256 6.747599 11.021692 2.763188 37 H 3.252038 6.374521 7.830233 10.137590 3.497063 38 H 3.752556 1.945065 4.033508 9.615994 1.929756 39 H 5.199208 3.495494 4.751167 11.358109 2.709281 40 H 7.576730 5.867554 5.275042 15.005661 4.724238 41 H 7.518903 5.168298 5.456344 13.820846 4.711611 42 H 6.403634 3.227065 2.154215 12.974334 3.908380 43 H 3.358867 7.255828 8.682849 7.738117 5.766217 44 H 7.142470 2.102567 2.149697 12.020955 4.873413 45 H 4.093909 8.330792 10.071929 5.636192 7.082131 46 H 2.452412 5.729163 7.918425 5.653347 4.739144 47 H 5.836998 9.733486 11.646462 3.491130 8.862296 48 H 4.845973 7.645775 9.864996 3.491060 7.149324 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402195 5.991630 5.401268 22 C 3.912913 4.504047 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528352 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154006 6.680756 8.288421 6.583147 4.722122 27 C 5.200803 5.764128 6.971625 5.365780 4.115869 28 C 7.344292 7.807691 9.382831 7.655806 5.970289 29 C 6.562421 7.036335 8.237091 6.632491 5.501385 30 C 7.522430 7.965402 9.363140 7.679903 6.298551 31 C 8.895586 9.288168 10.656925 8.982964 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164019 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635899 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711731 6.238517 5.568645 43 H 4.949647 5.364377 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339664 6.867378 8.570082 6.883502 4.849146 46 H 4.547177 5.149573 6.111823 4.615951 3.709170 47 H 8.285591 8.719477 10.374907 8.627787 6.868245 48 H 7.027728 7.464091 8.476813 6.967862 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090198 6.840837 4.147683 4.709697 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709851 1.467735 9.232575 9.085672 25 C 4.603359 4.080352 7.279765 5.198593 4.728401 26 C 9.106823 9.076652 2.508191 10.473583 10.449517 27 C 8.053816 7.461039 2.478592 9.350844 8.835714 28 C 10.293229 10.057262 3.777471 11.649731 11.440155 29 C 9.370138 8.619756 3.758572 10.646894 9.980087 30 C 10.414483 9.856386 4.267150 11.731817 11.230967 31 C 11.754085 11.065236 5.695662 13.054479 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155748 35 H 4.550470 3.809570 4.075327 5.572140 4.968433 36 H 3.361563 2.986911 5.339843 4.148436 3.837468 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348594 4.590969 7.110536 3.981133 5.089864 43 H 7.567556 8.279115 2.219712 8.922195 9.548595 44 H 5.484119 4.605311 7.995026 5.958821 5.139723 45 H 9.245919 9.484271 2.740925 10.618170 10.833800 46 H 7.275063 6.488346 2.666107 8.525873 7.851139 47 H 11.234537 11.094394 4.655269 12.600878 12.476672 48 H 9.697477 8.689222 4.628207 10.915642 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711904 8.835276 0.000000 24 C 7.860904 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229774 8.000705 0.000000 26 C 8.956954 3.029838 11.059242 1.403628 9.169877 27 C 7.984216 3.768230 9.670130 1.403630 7.769385 28 C 10.004146 4.411477 12.148411 2.425153 10.005267 29 C 9.140179 4.951302 10.892673 2.426029 8.733998 30 C 10.089578 5.212500 12.076069 2.799649 9.809681 31 C 11.324998 6.617337 13.335415 4.228188 10.895644 32 H 4.797988 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775442 6.101289 4.632139 3.889984 34 H 2.645731 4.498240 5.139478 5.982694 4.132621 35 H 6.304940 4.871674 5.719041 4.864290 6.452189 36 H 5.961843 5.803170 4.322753 6.375338 6.415584 37 H 6.876250 4.697687 5.948855 5.370265 7.496910 38 H 3.670968 5.579706 5.075817 5.536906 3.128997 39 H 4.553988 7.206644 3.374994 7.310131 4.102679 40 H 4.638243 8.531010 2.164101 9.965668 5.933373 41 H 5.519551 9.390195 2.146743 9.746188 5.203550 42 H 1.080768 6.923085 4.803488 8.248578 3.149764 43 H 7.584808 1.081203 9.808188 2.945842 8.443522 44 H 3.135220 8.478624 5.778384 8.579168 1.081218 45 H 9.135701 2.738508 11.322700 2.164574 9.573102 46 H 7.326339 4.029116 8.748946 2.148171 7.002319 47 H 10.886895 5.076503 13.148641 3.409850 10.947480 48 H 9.442663 5.892872 11.027644 3.411086 8.807704 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076438 7.512866 8.386326 33 H 5.732448 4.912460 6.826553 6.151768 7.009390 34 H 7.025613 6.429312 8.245545 7.742227 8.564284 35 H 6.188032 4.660928 7.125909 5.841579 6.979955 36 H 7.661232 6.340445 8.715634 7.574500 8.680476 37 H 6.510344 5.573579 7.606842 6.817841 7.743617 38 H 6.875138 5.164583 7.722428 6.240686 7.449122 39 H 8.704197 6.881849 9.575605 7.946618 9.241727 40 H 11.150182 10.190966 12.375728 11.515063 12.545952 41 H 11.133136 9.364074 12.047988 10.426531 11.729437 42 H 9.279978 8.532231 10.409082 9.746124 10.623557 43 H 2.927461 4.311191 4.259347 5.312270 5.292577 44 H 9.751017 8.197497 10.478124 9.043637 10.156585 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324312 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219192 3.061658 4.289980 4.727908 0.000000 36 H 9.955381 2.501116 4.743215 4.519874 1.775655 37 H 9.049450 2.483797 4.906070 4.855773 1.774296 38 H 8.614366 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310803 4.507702 4.621125 3.491363 40 H 13.895609 4.521078 6.125969 4.662368 6.452100 41 H 12.859540 5.808992 6.569867 6.159166 5.525980 42 H 11.906788 4.727140 3.640896 2.544183 6.712131 43 H 6.626586 5.172264 4.590862 5.263721 5.934396 44 H 11.148237 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842583 5.943775 7.048324 6.647922 46 H 4.597579 5.563234 4.414530 5.917181 3.817530 47 H 2.673750 8.957178 7.721303 9.091378 8.142049 48 H 2.673390 8.041718 6.638598 8.268465 6.066461 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822041 0.000000 39 H 3.134728 4.672886 2.394300 0.000000 40 H 4.960393 6.180208 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731283 2.501032 4.303223 42 H 6.195813 7.016227 4.496619 5.224577 4.234974 43 H 6.849165 5.674819 6.556675 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459279 6.724883 45 H 7.970254 6.712410 7.409661 9.223320 11.207297 46 H 5.513791 4.974161 4.243857 5.854388 9.416668 47 H 9.700538 8.515496 8.757879 10.637968 13.290569 48 H 7.821988 7.237347 6.325779 7.910760 11.840341 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433086 7.587722 0.000000 44 H 5.408657 4.166922 9.274821 0.000000 45 H 11.589754 9.338249 2.281052 10.236607 0.000000 46 H 8.334832 7.936962 4.777703 7.401911 4.298911 47 H 13.105123 11.247245 4.716002 11.429499 2.459396 48 H 10.352028 10.137667 6.332125 8.997046 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355009630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812440492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2454 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2824 2634. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001301 -0.000001737 -0.000001412 2 9 0.000000865 -0.000001229 0.000001108 3 9 -0.000000690 0.000000878 0.000002713 4 8 -0.000000560 0.000000774 0.000000552 5 7 0.000000243 -0.000000524 0.000002439 6 7 0.000000127 -0.000000183 -0.000001466 7 7 -0.000000160 0.000000208 0.000002703 8 7 0.000000231 -0.000000501 0.000004153 9 7 -0.000000853 0.000001226 -0.000003427 10 6 -0.000000090 0.000000019 0.000000642 11 6 0.000000154 -0.000000242 -0.000000656 12 6 0.000000508 -0.000000753 0.000001207 13 6 -0.000000199 0.000000255 0.000001142 14 6 -0.000000374 0.000000585 -0.000001265 15 6 0.000000457 -0.000000600 -0.000001123 16 6 0.000000243 -0.000000343 0.000001221 17 6 -0.000000773 0.000001118 0.000001583 18 6 0.000000539 -0.000000684 -0.000001875 19 6 0.000000065 -0.000000193 0.000001857 20 6 -0.000001008 0.000001340 0.000002022 21 6 0.000000681 -0.000000991 0.000003175 22 6 0.000001132 -0.000001590 -0.000001856 23 6 -0.000000516 0.000000666 0.000002284 24 6 0.000000291 -0.000000280 -0.000002225 25 6 -0.000000188 0.000000218 0.000003683 26 6 0.000000582 -0.000000751 -0.000002822 27 6 -0.000000404 0.000000570 -0.000001914 28 6 0.000000316 -0.000000351 -0.000003164 29 6 -0.000000626 0.000000981 -0.000002243 30 6 -0.000000318 0.000000507 -0.000002849 31 6 -0.000000557 0.000000944 -0.000003196 32 1 0.000000546 -0.000000745 -0.000000566 33 1 0.000000565 -0.000000811 0.000000890 34 1 0.000000964 -0.000001347 0.000001098 35 1 -0.000000756 0.000001071 -0.000001312 36 1 -0.000000576 0.000000840 -0.000000892 37 1 -0.000000213 0.000000353 -0.000002099 38 1 -0.000000600 0.000000823 0.000001304 39 1 -0.000001193 0.000001622 0.000001351 40 1 0.000000472 -0.000000699 0.000002017 41 1 -0.000001485 0.000002014 0.000002291 42 1 0.000001041 -0.000001518 0.000003095 43 1 0.000001561 -0.000002119 -0.000002251 44 1 -0.000000602 0.000000737 0.000004257 45 1 0.000001080 -0.000001432 -0.000003074 46 1 -0.000000662 0.000000945 -0.000001465 47 1 0.000000596 -0.000000730 -0.000003616 48 1 -0.000001156 0.000001657 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004257 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000019 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= -3.91D-11 DEPred=-4.14D-11 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00205 0.00318 0.00378 0.00603 Eigenvalues --- 0.00670 0.01018 0.01229 0.01500 0.01546 Eigenvalues --- 0.01819 0.01902 0.01938 0.02045 0.02064 Eigenvalues --- 0.02123 0.02130 0.02167 0.02174 0.02178 Eigenvalues --- 0.02189 0.02197 0.02202 0.02222 0.02226 Eigenvalues --- 0.02244 0.02257 0.02269 0.02315 0.02446 Eigenvalues --- 0.02485 0.02511 0.02745 0.03544 0.04072 Eigenvalues --- 0.04951 0.05180 0.05406 0.05619 0.05665 Eigenvalues --- 0.05684 0.05946 0.06620 0.06712 0.06996 Eigenvalues --- 0.07885 0.08516 0.08783 0.09217 0.12773 Eigenvalues --- 0.14378 0.14939 0.15711 0.15966 0.15990 Eigenvalues --- 0.16001 0.16003 0.16010 0.16012 0.16027 Eigenvalues --- 0.16066 0.16124 0.16183 0.16372 0.17303 Eigenvalues --- 0.17917 0.19798 0.21037 0.22065 0.22289 Eigenvalues --- 0.22559 0.22779 0.23253 0.23916 0.24218 Eigenvalues --- 0.24614 0.24761 0.24960 0.25029 0.25203 Eigenvalues --- 0.25367 0.25800 0.25904 0.26478 0.27897 Eigenvalues --- 0.28564 0.29021 0.30653 0.32258 0.32394 Eigenvalues --- 0.33042 0.33756 0.34237 0.34456 0.34474 Eigenvalues --- 0.34614 0.34648 0.34909 0.35197 0.35342 Eigenvalues --- 0.35366 0.35420 0.35485 0.35559 0.35607 Eigenvalues --- 0.35702 0.35930 0.36051 0.36183 0.36261 Eigenvalues --- 0.37444 0.41213 0.41959 0.42353 0.42958 Eigenvalues --- 0.43307 0.44956 0.45311 0.45696 0.46187 Eigenvalues --- 0.46567 0.46809 0.47210 0.47476 0.47744 Eigenvalues --- 0.49201 0.49425 0.49868 0.50315 0.52424 Eigenvalues --- 0.53162 0.54075 0.55466 0.56571 0.61408 Eigenvalues --- 0.63420 0.67338 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.75485987D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79186 0.20814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 0.00000 -0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.075534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632357 2.627219 2 9 0 -3.562719 -1.019406 1.751020 3 9 0 -6.953501 -0.906467 -1.481405 4 8 0 -0.769918 0.276144 -1.203110 5 7 0 -2.139466 1.986224 0.764331 6 7 0 1.556500 -1.068161 0.257566 7 7 0 -1.855731 2.696821 -0.348919 8 7 0 -3.727039 3.486201 0.631626 9 7 0 8.614137 0.926817 -1.746318 10 6 0 -1.497961 -0.215953 -0.101460 11 6 0 -0.872968 -1.582243 0.305327 12 6 0 -1.382482 0.793795 1.068557 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802238 -2.536006 -0.888556 15 6 0 0.489483 -1.405523 0.914392 16 6 0 -3.934364 -0.804120 0.467456 17 6 0 -3.417749 -0.207609 -1.772132 18 6 0 2.656135 -0.963910 1.077844 19 6 0 -5.274463 -0.974727 0.158342 20 6 0 -4.752254 -0.367595 -2.134349 21 6 0 -3.261659 2.458886 1.325469 22 6 0 2.412125 -1.233171 2.402278 23 6 0 -5.660245 -0.748767 -1.156417 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836599 3.584771 -0.383114 26 6 0 5.139768 -0.644725 1.221764 27 6 0 3.983337 -0.109749 -0.833272 28 6 0 6.342745 -0.258761 0.652456 29 6 0 5.180918 0.277373 -1.414454 30 6 0 6.368269 0.205812 -0.671550 31 6 0 7.606045 0.603013 -1.263889 32 1 0 -1.530797 -2.008693 1.069479 33 1 0 -0.332070 1.063935 1.199508 34 1 0 -1.766374 0.383436 2.001132 35 1 0 -0.133944 -2.135041 -1.652027 36 1 0 -1.794039 -2.674787 -1.326894 37 1 0 -0.424280 -3.510962 -0.570051 38 1 0 -0.985781 1.225729 -1.277548 39 1 0 -2.686391 0.084287 -2.517592 40 1 0 -5.988678 -1.270803 0.917937 41 1 0 -5.088631 -0.201808 -3.152062 42 1 0 -3.687860 2.036019 2.224133 43 1 0 3.095439 -1.208791 3.239826 44 1 0 -2.900939 4.328227 -1.165525 45 1 0 5.137312 -1.016680 2.241308 46 1 0 3.057968 -0.056594 -1.396714 47 1 0 7.264294 -0.319302 1.222369 48 1 0 5.204656 0.636773 -2.438283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545411 4.266741 6.301803 0.000000 5 N 4.998335 3.468865 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058259 4.821436 7 N 5.869585 4.597162 6.344562 2.787169 1.350844 8 N 7.094650 4.645486 5.845553 4.734478 2.188133 9 N 9.345174 12.817761 15.677451 9.422257 11.093497 10 C 3.815704 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395747 3.814271 12 C 3.593704 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952757 4.109464 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233379 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255430 9.944756 4.298643 5.639094 19 C 6.554958 2.338523 2.347892 4.869205 4.354614 20 C 7.394581 4.115331 2.358433 4.140121 4.557354 21 C 5.884145 3.517137 5.730081 4.167355 1.340747 22 C 1.712500 6.014034 10.144195 5.040065 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624121 11.079011 5.079911 6.604513 25 C 7.016473 5.126425 6.190827 3.986299 2.087577 26 C 4.702662 8.726614 12.394466 6.453868 7.753605 27 C 4.966885 8.028014 10.984957 4.783213 6.665895 28 C 6.077046 9.995182 13.481953 7.370158 8.774986 29 C 6.285577 9.388986 12.192214 5.954588 7.826577 30 C 6.759460 10.295365 13.392632 7.158297 8.809834 31 C 8.183991 11.681748 14.639202 8.382559 10.049972 32 H 2.797389 2.360486 6.093244 3.311205 4.052525 33 H 3.241215 3.883500 7.410339 2.566106 2.075254 34 H 3.293690 2.292898 6.379514 3.357321 2.058593 35 H 4.400848 4.958010 6.931440 2.533732 5.181286 36 H 4.822377 3.916896 5.456270 3.126042 5.120310 37 H 3.893469 4.630877 7.088349 3.855179 5.911134 38 H 5.144980 4.566560 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781113 3.094369 5.749230 4.832964 2.128620 43 H 2.449356 6.825210 11.106873 6.073360 6.613655 44 H 7.958081 6.127102 6.627598 4.578432 3.128764 45 H 4.435177 8.713836 12.651423 6.959223 8.009394 46 H 4.893490 7.393831 10.047834 3.847195 5.988033 47 H 6.780615 10.862497 14.484504 8.413446 9.693088 48 H 7.109494 9.856980 12.293006 6.111566 8.124893 6 7 8 9 10 6 N 0.000000 7 N 5.117249 0.000000 8 N 6.985550 2.255300 0.000000 9 N 7.603008 10.709985 12.826132 0.000000 10 C 3.191377 2.945079 4.383167 10.308540 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572422 2.419651 3.596791 10.386221 1.549796 13 C 4.631540 3.311428 4.126004 11.733794 1.531782 14 C 3.005296 5.365029 6.865303 10.069509 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501214 4.152562 4.298463 12.859308 2.570148 17 C 5.440898 3.591817 4.417911 12.085275 2.544956 18 C 1.375836 5.982771 7.794069 6.859193 4.382547 19 C 6.832322 5.042351 4.745355 14.146971 3.860726 20 C 6.783246 4.579111 4.853187 13.434525 3.840059 21 C 6.065899 2.199277 1.324150 12.361943 3.507353 22 C 2.314976 6.420944 7.943363 7.767969 4.753126 23 C 7.360894 5.196004 4.986916 14.384489 4.326827 24 C 2.449016 6.709754 8.678915 5.391732 5.485054 25 C 6.431140 1.323528 1.353623 11.833951 4.039404 26 C 3.734808 7.910120 9.799647 4.832235 6.781904 27 C 2.828077 6.496627 8.632884 4.832435 5.530954 28 C 4.870238 8.772299 10.743637 3.509834 7.876985 29 C 4.212187 7.516883 9.686832 3.509829 6.824569 30 C 5.063535 8.599035 10.694600 2.592083 7.898130 31 C 6.457914 9.733777 11.846710 1.163544 9.214384 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999964 2.717626 4.209000 9.419729 2.165626 34 H 4.023512 3.298860 3.917513 11.049599 2.202773 35 H 2.764485 5.292403 7.051507 9.268915 2.819165 36 H 4.039538 5.460258 6.747597 11.021687 2.763189 37 H 3.252032 6.374522 7.830232 10.137577 3.497063 38 H 3.752558 1.945066 4.033507 9.616002 1.929756 39 H 5.199208 3.495493 4.751162 11.358109 2.709281 40 H 7.576732 5.867556 5.275042 15.005665 4.724237 41 H 7.518902 5.168298 5.456339 13.820844 4.711611 42 H 6.403642 3.227065 2.154215 12.974356 3.908378 43 H 3.358867 7.255825 8.682849 7.738119 5.766216 44 H 7.142475 2.102567 2.149697 12.020976 4.873413 45 H 4.093911 8.330788 10.071928 5.636191 7.082131 46 H 2.452410 5.729189 7.918452 5.653347 4.739153 47 H 5.836999 9.733489 11.646468 3.491131 8.862297 48 H 4.845972 7.645803 9.865026 3.491060 7.149333 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060767 0.000000 15 C 1.502818 2.892234 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486854 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404548 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851225 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803880 2.523855 3.402193 5.991628 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528361 6.982786 5.318049 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154006 6.680760 8.288422 6.583147 4.722123 27 C 5.200803 5.764144 6.971629 5.365772 4.115869 28 C 7.344292 7.807698 9.382833 7.655805 5.970290 29 C 6.562420 7.036352 8.237095 6.632482 5.501384 30 C 7.522430 7.965415 9.363143 7.679897 6.298551 31 C 8.895586 9.288182 10.656928 8.982958 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745510 1.088790 2.860911 4.219360 3.077380 35 H 2.164019 4.187899 3.522082 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615208 4.907568 40 H 5.161664 5.049980 3.426969 5.635896 6.479563 41 H 5.624140 5.704418 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711728 6.238514 5.568647 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339665 6.867378 8.570082 6.883506 4.849147 46 H 4.547176 5.149594 6.111828 4.615940 3.709169 47 H 8.285591 8.719482 10.374908 8.627787 6.868245 48 H 7.027727 7.464112 8.476818 6.967851 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751773 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090194 6.840844 4.147681 4.709693 22 C 6.648725 7.243267 1.373378 8.011597 8.523998 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881131 7.709851 1.467735 9.232578 9.085671 25 C 4.603360 4.080349 7.279769 5.198594 4.728399 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053821 7.461040 2.478592 9.350848 8.835714 28 C 10.293231 10.057261 3.777471 11.649733 11.440155 29 C 9.370143 8.619758 3.758572 10.646898 9.980087 30 C 10.414487 9.856387 4.267150 11.731820 11.230967 31 C 11.754089 11.065237 5.695662 13.054482 12.426880 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613354 5.446781 5.718559 34 H 2.909060 4.160997 4.714487 4.188935 5.155748 35 H 4.550466 3.809566 4.075327 5.572135 4.968428 36 H 3.361559 2.986912 5.339842 4.148432 3.837467 37 H 4.552373 4.617142 4.323424 5.521532 5.573073 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590964 7.110544 3.981130 5.089859 43 H 7.567558 8.279113 2.219712 8.922197 9.548595 44 H 5.484121 4.605309 7.995029 5.958822 5.139722 45 H 9.245920 9.484270 2.740925 10.618172 10.833799 46 H 7.275069 6.488348 2.666107 8.525877 7.851140 47 H 11.234539 11.094393 4.655269 12.600880 12.476671 48 H 9.697483 8.689224 4.628207 10.915646 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711900 8.835276 0.000000 24 C 7.860915 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229773 8.000714 0.000000 26 C 8.956961 3.029838 11.059243 1.403628 9.169881 27 C 7.984236 3.768231 9.670131 1.403630 7.769405 28 C 10.004156 4.411477 12.148411 2.425153 10.005274 29 C 9.140202 4.951303 10.892675 2.426029 8.734021 30 C 10.089596 5.212501 12.076070 2.799649 9.809697 31 C 11.325019 6.617338 13.335416 4.228188 10.895663 32 H 4.797987 4.233725 4.857403 5.688928 5.924693 33 H 3.247191 3.775441 6.101288 4.632150 3.889984 34 H 2.645731 4.498243 5.139478 5.982704 4.132621 35 H 6.304938 4.871676 5.719036 4.864288 6.452188 36 H 5.961840 5.803171 4.322750 6.375336 6.415584 37 H 6.876249 4.697687 5.948855 5.370259 7.496910 38 H 3.670967 5.579702 5.075817 5.536908 3.128997 39 H 4.553984 7.206642 3.374994 7.310130 4.102676 40 H 4.638242 8.531013 2.164101 9.965671 5.933374 41 H 5.519547 9.390194 2.146743 9.746186 5.203547 42 H 1.080768 6.923089 4.803483 8.248590 3.149764 43 H 7.584809 1.081203 9.808189 2.945843 8.443519 44 H 3.135220 8.478621 5.778384 8.579176 1.081219 45 H 9.135702 2.738508 11.322701 2.164575 9.573098 46 H 7.326364 4.029117 8.748948 2.148171 7.002346 47 H 10.886903 5.076503 13.148641 3.409850 10.947484 48 H 9.442691 5.892873 11.027646 3.411086 8.807735 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512865 8.386326 33 H 5.732454 4.912481 6.826562 6.151789 7.009406 34 H 7.025620 6.429328 8.245554 7.742244 8.564298 35 H 6.188034 4.660920 7.125909 5.841570 6.979950 36 H 7.661233 6.340438 8.715633 7.574493 8.680472 37 H 6.510342 5.573565 7.606837 6.817826 7.743606 38 H 6.875137 5.164593 7.722430 6.240697 7.449128 39 H 8.704195 6.881850 9.575604 7.946618 9.241726 40 H 11.150184 10.190970 12.375731 11.515067 12.545956 41 H 11.133134 9.364073 12.047986 10.426530 11.729435 42 H 9.279987 8.532251 10.409093 9.746146 10.623576 43 H 2.927461 4.311193 4.259347 5.312272 5.292578 44 H 9.751019 8.197517 10.478130 9.043660 10.156601 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324329 3.300742 0.000000 34 H 9.927277 2.577936 1.778457 0.000000 35 H 8.219187 3.061659 4.289982 4.727909 0.000000 36 H 9.955377 2.501115 4.743216 4.519873 1.775655 37 H 9.049438 2.483798 4.906070 4.855774 1.774296 38 H 8.614374 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310805 4.507702 4.621125 3.491361 40 H 13.895613 4.521079 6.125969 4.662368 6.452095 41 H 12.859539 5.808995 6.569866 6.159165 5.525976 42 H 11.906809 4.727139 3.640897 2.544183 6.712128 43 H 6.626587 5.172264 4.590861 5.263723 5.934398 44 H 11.148256 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842584 5.943773 7.048325 6.647927 46 H 4.597579 5.563233 4.414557 5.917200 3.817516 47 H 2.673750 8.957179 7.721309 9.091385 8.142051 48 H 2.673390 8.041717 6.638624 8.268485 6.066449 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134733 4.672888 2.394300 0.000000 40 H 4.960387 6.180206 6.006814 4.954214 0.000000 41 H 4.505686 6.274827 4.731283 2.501032 4.303223 42 H 6.195809 7.016225 4.496618 5.224572 4.234971 43 H 6.849166 5.674820 6.556670 8.261325 9.376365 44 H 7.091789 8.242652 3.647722 4.459276 6.724885 45 H 7.970258 6.712414 7.409657 9.223318 11.207299 46 H 5.513781 4.974142 4.243873 5.854389 9.416673 47 H 9.700538 8.515494 8.757879 10.637966 13.290572 48 H 7.821978 7.237328 6.325794 7.910761 11.840346 41 42 43 44 45 41 H 0.000000 42 H 5.989449 0.000000 43 H 10.433085 7.587726 0.000000 44 H 5.408654 4.166922 9.274818 0.000000 45 H 11.589753 9.338251 2.281050 10.236602 0.000000 46 H 8.334831 7.936986 4.777705 7.401937 4.298911 47 H 13.105121 11.247255 4.716002 11.429502 2.459395 48 H 10.352026 10.137694 6.332127 8.997078 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352689880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810120722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000001747 -0.000001462 2 9 0.000000855 -0.000001216 0.000001052 3 9 -0.000000668 0.000000882 0.000002729 4 8 -0.000000574 0.000000773 0.000000538 5 7 0.000000351 -0.000000570 0.000002362 6 7 0.000000175 -0.000000144 -0.000001408 7 7 -0.000000183 0.000000202 0.000002654 8 7 0.000000272 -0.000000453 0.000004088 9 7 -0.000000854 0.000001249 -0.000003424 10 6 0.000000005 0.000000008 0.000000630 11 6 0.000000172 -0.000000185 -0.000000592 12 6 0.000000506 -0.000000737 0.000001205 13 6 -0.000000180 0.000000275 0.000001137 14 6 -0.000000366 0.000000551 -0.000001282 15 6 0.000000458 -0.000000641 -0.000001085 16 6 0.000000205 -0.000000386 0.000001395 17 6 -0.000000860 0.000001114 0.000001475 18 6 0.000000513 -0.000000704 -0.000001903 19 6 0.000000096 -0.000000180 0.000001884 20 6 -0.000001004 0.000001331 0.000002050 21 6 0.000000612 -0.000000928 0.000003205 22 6 0.000001179 -0.000001574 -0.000001920 23 6 -0.000000526 0.000000691 0.000002174 24 6 0.000000272 -0.000000287 -0.000002217 25 6 -0.000000238 0.000000185 0.000003773 26 6 0.000000562 -0.000000774 -0.000002841 27 6 -0.000000413 0.000000583 -0.000001902 28 6 0.000000309 -0.000000414 -0.000003039 29 6 -0.000000751 0.000000995 -0.000002281 30 6 -0.000000366 0.000000501 -0.000002833 31 6 -0.000000431 0.000000965 -0.000003254 32 1 0.000000537 -0.000000741 -0.000000578 33 1 0.000000561 -0.000000810 0.000000888 34 1 0.000000950 -0.000001372 0.000001118 35 1 -0.000000745 0.000001078 -0.000001319 36 1 -0.000000590 0.000000843 -0.000000896 37 1 -0.000000220 0.000000359 -0.000002092 38 1 -0.000000608 0.000000820 0.000001318 39 1 -0.000001172 0.000001613 0.000001360 40 1 0.000000460 -0.000000694 0.000002025 41 1 -0.000001476 0.000002005 0.000002309 42 1 0.000001030 -0.000001530 0.000003134 43 1 0.000001566 -0.000002116 -0.000002241 44 1 -0.000000591 0.000000714 0.000004265 45 1 0.000001087 -0.000001441 -0.000003092 46 1 -0.000000640 0.000000958 -0.000001451 47 1 0.000000616 -0.000000735 -0.000003631 48 1 -0.000001142 0.000001685 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000022 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= 1.27D-11 DEPred=-3.08D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00230 0.00294 0.00335 0.00609 Eigenvalues --- 0.00666 0.01015 0.01265 0.01503 0.01546 Eigenvalues --- 0.01816 0.01903 0.01942 0.02047 0.02064 Eigenvalues --- 0.02123 0.02130 0.02165 0.02175 0.02179 Eigenvalues --- 0.02188 0.02197 0.02202 0.02222 0.02227 Eigenvalues --- 0.02244 0.02257 0.02269 0.02319 0.02441 Eigenvalues --- 0.02476 0.02511 0.02751 0.03557 0.04060 Eigenvalues --- 0.04946 0.05111 0.05415 0.05616 0.05664 Eigenvalues --- 0.05683 0.05946 0.06600 0.06706 0.06993 Eigenvalues --- 0.07853 0.08526 0.08771 0.09215 0.12719 Eigenvalues --- 0.14032 0.14924 0.15613 0.15963 0.15989 Eigenvalues --- 0.16001 0.16004 0.16011 0.16012 0.16024 Eigenvalues --- 0.16064 0.16113 0.16180 0.16376 0.17287 Eigenvalues --- 0.17914 0.19661 0.21138 0.22027 0.22187 Eigenvalues --- 0.22543 0.22769 0.23031 0.23883 0.24197 Eigenvalues --- 0.24543 0.24754 0.24965 0.25027 0.25225 Eigenvalues --- 0.25350 0.25807 0.25889 0.26451 0.27875 Eigenvalues --- 0.28381 0.29052 0.30649 0.32231 0.32303 Eigenvalues --- 0.33020 0.33728 0.34219 0.34454 0.34470 Eigenvalues --- 0.34605 0.34648 0.34909 0.35157 0.35342 Eigenvalues --- 0.35367 0.35419 0.35486 0.35560 0.35598 Eigenvalues --- 0.35709 0.35929 0.36037 0.36162 0.36245 Eigenvalues --- 0.37482 0.41020 0.41845 0.42308 0.42510 Eigenvalues --- 0.43281 0.44903 0.45350 0.45676 0.46197 Eigenvalues --- 0.46571 0.46758 0.47255 0.47477 0.47729 Eigenvalues --- 0.49144 0.49374 0.49895 0.50236 0.52415 Eigenvalues --- 0.53026 0.54009 0.55208 0.56534 0.61365 Eigenvalues --- 0.63435 0.67100 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.03242750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42639948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 -0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 1.06849 0.00000 0.00000 0.00000 0.00000 1.06850 D12 3.13628 0.00000 0.00000 0.00000 0.00000 3.13629 D13 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 D14 -2.25573 0.00000 0.00000 0.00000 0.00000 -2.25573 D15 -0.18794 0.00000 0.00000 0.00000 0.00000 -0.18794 D16 -0.02033 -0.00000 0.00000 -0.00000 -0.00000 -0.02033 D17 3.12998 0.00000 0.00000 0.00000 0.00000 3.12998 D18 -2.99393 0.00000 0.00000 -0.00000 -0.00000 -2.99393 D19 0.15639 0.00000 0.00000 -0.00000 -0.00000 0.15639 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12699 0.00000 0.00000 0.00000 0.00000 3.12699 D22 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D23 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D24 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D25 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D26 0.01765 0.00000 0.00000 0.00000 0.00000 0.01765 D27 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93696 0.00000 0.00000 0.00001 0.00001 -0.93695 D31 1.22092 0.00000 0.00000 0.00001 0.00001 1.22093 D32 -3.01217 0.00000 0.00000 0.00001 0.00001 -3.01216 D33 -3.00763 0.00000 0.00000 0.00001 0.00001 -3.00763 D34 -0.84976 0.00000 0.00000 0.00001 0.00001 -0.84975 D35 1.20034 0.00000 0.00000 0.00001 0.00001 1.20035 D36 1.16850 0.00000 0.00000 0.00001 0.00001 1.16851 D37 -2.95680 0.00000 0.00000 0.00001 0.00001 -2.95680 D38 -0.90671 0.00000 0.00000 0.00001 0.00001 -0.90670 D39 1.23610 -0.00000 0.00000 -0.00000 -0.00000 1.23610 D40 -0.84501 0.00000 0.00000 -0.00000 -0.00000 -0.84501 D41 -2.95530 -0.00000 0.00000 -0.00000 -0.00000 -2.95530 D42 -2.98987 -0.00000 0.00000 0.00000 0.00000 -2.98987 D43 1.21221 -0.00000 0.00000 0.00000 0.00000 1.21221 D44 -0.89809 -0.00000 0.00000 0.00000 0.00000 -0.89809 D45 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D46 -2.96733 0.00000 0.00000 0.00000 0.00000 -2.96733 D47 1.20556 0.00000 0.00000 0.00000 0.00000 1.20556 D48 -3.05740 0.00000 0.00000 0.00000 0.00000 -3.05740 D49 0.07274 0.00000 0.00000 0.00000 0.00000 0.07274 D50 1.15534 0.00000 0.00000 0.00000 0.00000 1.15534 D51 -1.99771 0.00000 0.00000 0.00000 0.00000 -1.99770 D52 -0.95619 0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.17395 -0.00000 0.00000 0.00000 0.00000 2.17396 D54 1.11576 0.00000 0.00000 0.00000 0.00000 1.11577 D55 -0.98282 0.00000 0.00000 0.00000 0.00000 -0.98282 D56 -3.07505 0.00000 0.00000 0.00000 0.00000 -3.07504 D57 -1.05367 -0.00000 0.00000 0.00000 0.00000 -1.05367 D58 3.13093 -0.00000 0.00000 0.00000 0.00000 3.13093 D59 1.03870 -0.00000 0.00000 0.00000 0.00000 1.03871 D60 -3.12180 0.00000 0.00000 0.00000 0.00000 -3.12180 D61 1.06280 0.00000 0.00000 0.00000 0.00000 1.06281 D62 -1.02943 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87900 0.00000 0.00000 0.00002 0.00002 1.87902 D64 -1.25159 0.00000 0.00000 0.00002 0.00002 -1.25158 D65 -2.23774 0.00000 0.00000 0.00002 0.00002 -2.23772 D66 0.91485 0.00000 0.00000 0.00002 0.00002 0.91487 D67 -0.15547 0.00000 0.00000 0.00002 0.00002 -0.15545 D68 2.99712 0.00000 0.00000 0.00002 0.00002 2.99714 D69 -0.00744 0.00000 0.00000 -0.00000 -0.00000 -0.00744 D70 3.12613 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12833 0.00000 0.00000 -0.00000 -0.00000 -3.12833 D74 0.01982 0.00000 0.00000 -0.00000 -0.00000 0.01982 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13254 D77 3.13664 -0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 0.00000 0.00000 -0.00594 D85 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96803 0.00000 0.00000 0.00004 0.00004 -2.96799 D90 0.17558 0.00000 0.00000 0.00004 0.00004 0.17562 D91 0.18807 0.00000 0.00000 0.00004 0.00004 0.18812 D92 -2.95150 0.00000 0.00000 0.00004 0.00004 -2.95145 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.891842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632384 2.627217 2 9 0 -3.562713 -1.019381 1.751032 3 9 0 -6.953511 -0.906457 -1.481376 4 8 0 -0.769920 0.276118 -1.203128 5 7 0 -2.139445 1.986226 0.764307 6 7 0 1.556494 -1.068167 0.257567 7 7 0 -1.855713 2.696810 -0.348953 8 7 0 -3.727008 3.486212 0.631597 9 7 0 8.614121 0.926875 -1.746294 10 6 0 -1.497959 -0.215964 -0.101469 11 6 0 -0.872973 -1.582254 0.305329 12 6 0 -1.382466 0.793794 1.068538 13 6 0 -2.971774 -0.418664 -0.466349 14 6 0 -0.802246 -2.536026 -0.888547 15 6 0 0.489479 -1.405536 0.914393 16 6 0 -3.934363 -0.804108 0.467467 17 6 0 -3.417756 -0.207627 -1.772130 18 6 0 2.656131 -0.963922 1.077845 19 6 0 -5.274465 -0.974709 0.158362 20 6 0 -4.752264 -0.367609 -2.134339 21 6 0 -3.261631 2.458901 1.325447 22 6 0 2.412124 -1.233194 2.402277 23 6 0 -5.660252 -0.748762 -1.156397 24 6 0 3.943308 -0.572075 0.491433 25 6 0 -2.836575 3.584766 -0.383150 26 6 0 5.139769 -0.644775 1.221751 27 6 0 3.983321 -0.109688 -0.833246 28 6 0 6.342744 -0.258796 0.652449 29 6 0 5.180899 0.277450 -1.414423 30 6 0 6.368258 0.205840 -0.671536 31 6 0 7.606032 0.603057 -1.263870 32 1 0 -1.530804 -2.008695 1.069483 33 1 0 -0.332051 1.063928 1.199480 34 1 0 -1.766355 0.383446 2.001120 35 1 0 -0.133949 -2.135071 -1.652019 36 1 0 -1.794047 -2.674804 -1.326886 37 1 0 -0.424297 -3.510983 -0.570034 38 1 0 -0.985776 1.225704 -1.277573 39 1 0 -2.686399 0.084255 -2.517598 40 1 0 -5.988678 -1.270770 0.917964 41 1 0 -5.088644 -0.201831 -3.152052 42 1 0 -3.687828 2.036046 2.224118 43 1 0 3.095439 -1.208816 3.239824 44 1 0 -2.900915 4.328215 -1.165568 45 1 0 5.137319 -1.016782 2.241276 46 1 0 3.057946 -0.056495 -1.396676 47 1 0 7.264298 -0.319375 1.222348 48 1 0 5.204630 0.636899 -2.438236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545425 4.266741 6.301802 0.000000 5 N 4.998350 3.468861 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687363 3.058257 4.821417 7 N 5.869603 4.597158 6.344562 2.787168 1.350844 8 N 7.094664 4.645482 5.845556 4.734479 2.188133 9 N 9.345172 12.817741 15.677450 9.422247 11.093444 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593719 2.916656 6.358417 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952749 4.109473 6.391009 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235165 1.353516 3.594958 3.737844 3.331037 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298646 5.639080 19 C 6.554954 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884157 3.517132 5.730085 4.167356 1.340747 22 C 1.712500 6.014026 10.144192 5.040076 5.810713 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624108 11.079009 5.079910 6.604486 25 C 7.016490 5.126420 6.190828 3.986299 2.087577 26 C 4.702662 8.726607 12.394466 6.453875 7.753604 27 C 4.966883 8.027993 10.984954 4.783195 6.665829 28 C 6.077045 9.995172 13.481954 7.370162 8.774973 29 C 6.285575 9.388964 12.192212 5.954569 7.826507 30 C 6.759458 10.295348 13.392631 7.158290 8.809791 31 C 8.183989 11.681729 14.639202 8.382550 10.049923 32 H 2.797387 2.360488 6.093239 3.311205 4.052526 33 H 3.241236 3.883499 7.410340 2.566106 2.075254 34 H 3.293699 2.292896 6.379516 3.357321 2.058593 35 H 4.400840 4.958019 6.931453 2.533732 5.181287 36 H 4.822371 3.916910 5.456279 3.126035 5.120311 37 H 3.893455 4.630884 7.088353 3.855178 5.911133 38 H 5.144996 4.566559 6.340466 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832434 40 H 6.973148 2.577306 2.611602 5.841861 5.044624 41 H 8.347286 5.199720 2.601035 4.762155 5.368728 42 H 5.781122 3.094366 5.749235 4.832965 2.128620 43 H 2.449357 6.825202 11.106870 6.073373 6.613659 44 H 7.958099 6.127097 6.627598 4.578431 3.128764 45 H 4.435178 8.713835 12.651423 6.959238 8.009419 46 H 4.893488 7.393804 10.047830 3.847161 5.987940 47 H 6.780615 10.862490 14.484506 8.413454 9.693089 48 H 7.109491 9.856953 12.293003 6.111538 8.124801 6 7 8 9 10 6 N 0.000000 7 N 5.117233 0.000000 8 N 6.985532 2.255300 0.000000 9 N 7.603009 10.709932 12.826068 0.000000 10 C 3.191370 2.945079 4.383167 10.308525 0.000000 11 C 2.483722 4.438947 5.825917 10.025459 1.556547 12 C 3.572403 2.419651 3.596792 10.386180 1.549796 13 C 4.631536 3.311428 4.126006 11.733784 1.531782 14 C 3.005303 5.365028 6.865305 10.069527 2.546801 15 C 1.297598 4.891340 6.464359 8.861670 2.529222 16 C 5.501209 4.152559 4.298462 12.859295 2.570149 17 C 5.440898 3.591820 4.417917 12.085273 2.544956 18 C 1.375835 5.982762 7.794055 6.859192 4.382543 19 C 6.832319 5.042349 4.745355 14.146962 3.860726 20 C 6.783246 4.579113 4.853194 13.434526 3.840059 21 C 6.065880 2.199277 1.324150 12.361884 3.507354 22 C 2.314976 6.420952 7.943364 7.767967 4.753130 23 C 7.360892 5.196004 4.986919 14.384486 4.326827 24 C 2.449016 6.709731 8.678887 5.391732 5.485046 25 C 6.431124 1.323528 1.353623 11.833891 4.039404 26 C 3.734805 7.910124 9.799646 4.832235 6.781904 27 C 2.828081 6.496559 8.632811 4.832435 5.530933 28 C 4.870236 8.772292 10.743622 3.509834 7.876982 29 C 4.212190 7.516810 9.686752 3.509829 6.824548 30 C 5.063536 8.598993 10.694549 2.592084 7.898117 31 C 6.457915 9.733729 11.846652 1.163544 9.214370 32 H 3.327944 4.925373 5.933722 10.930035 2.141516 33 H 2.999939 2.717626 4.209000 9.419680 2.165626 34 H 4.023491 3.298860 3.917513 11.049557 2.202773 35 H 2.764489 5.292403 7.051511 9.268933 2.819167 36 H 4.039542 5.460255 6.747600 11.021704 2.763188 37 H 3.252046 6.374521 7.830233 10.137611 3.497063 38 H 3.752551 1.945065 4.033507 9.615977 1.929756 39 H 5.199208 3.495498 4.751169 11.358110 2.709281 40 H 7.576728 5.867553 5.275040 15.005654 4.724238 41 H 7.518903 5.168301 5.456347 13.820850 4.711611 42 H 6.403622 3.227065 2.154215 12.974297 3.908380 43 H 3.358867 7.255835 8.682852 7.738113 5.766221 44 H 7.142461 2.102567 2.149697 12.020915 4.873413 45 H 4.093904 8.330819 10.071957 5.636193 7.082138 46 H 2.452419 5.729088 7.918350 5.653347 4.739120 47 H 5.836996 9.733497 11.646471 3.491131 8.862299 48 H 4.845977 7.645703 9.864918 3.491060 7.149304 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827332 4.486851 17 C 3.561090 3.635196 1.395888 3.611517 4.890693 18 C 3.665199 4.404533 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851234 5.829258 20 C 4.740911 4.791953 2.440275 4.675111 6.152067 21 C 4.803879 2.523855 3.402195 5.991630 5.401265 22 C 3.912913 4.504048 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183268 6.522171 24 C 4.924596 5.528337 6.982781 5.318057 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135908 26 C 6.154003 6.680756 8.288422 6.583140 4.722120 27 C 5.200806 5.764090 6.971616 5.365802 4.115871 28 C 7.344290 7.807685 9.382831 7.655804 5.970288 29 C 6.562424 7.036297 8.237081 6.632513 5.501386 30 C 7.522430 7.965379 9.363135 7.679912 6.298551 31 C 8.895588 9.288143 10.656919 8.982976 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188151 2.618099 34 H 2.745508 1.088790 2.860912 4.219360 3.077372 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418294 2.703002 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624139 5.704420 3.426537 5.380068 7.007164 42 H 4.969633 2.862385 3.711731 6.238518 5.568641 43 H 4.949647 5.364379 7.153400 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339658 6.867394 8.570086 6.883483 4.849141 46 H 4.547184 5.149517 6.111808 4.615989 3.709174 47 H 8.285588 8.719480 10.374909 8.627779 6.868243 48 H 7.027733 7.464041 8.476799 6.967894 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440337 4.090199 6.840827 4.147682 4.709699 22 C 6.648721 7.243270 1.373378 8.011592 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232572 9.085672 25 C 4.603357 4.080353 7.279758 5.198591 4.728403 26 C 9.106821 9.076655 2.508191 10.473582 10.449520 27 C 8.053806 7.461034 2.478592 9.350836 8.835712 28 C 10.293226 10.057264 3.777470 11.649729 11.440158 29 C 9.370127 8.619752 3.758571 10.646887 9.980085 30 C 10.414476 9.856385 4.267149 11.731812 11.230968 31 C 11.754078 11.065235 5.695662 13.054474 12.426881 32 H 2.755095 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468657 3.613337 5.446781 5.718560 34 H 2.909060 4.160999 4.714469 4.188935 5.155750 35 H 4.550476 3.809575 4.075327 5.572148 4.968439 36 H 3.361571 2.986910 5.339844 4.148444 3.837469 37 H 4.552378 4.617141 4.323431 5.521538 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348593 4.590970 7.110525 3.981131 5.089865 43 H 7.567554 8.279117 2.219712 8.922192 9.548597 44 H 5.484118 4.605313 7.995021 5.958819 5.139725 45 H 9.245920 9.484275 2.740924 10.618171 10.833803 46 H 7.275049 6.488338 2.666108 8.525862 7.851134 47 H 11.234537 11.094398 4.655269 12.600878 12.476676 48 H 9.697463 8.689215 4.628206 10.915632 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860886 2.536321 9.745507 0.000000 25 C 2.089868 7.649848 5.229774 8.000689 0.000000 26 C 8.956957 3.029839 11.059243 1.403627 9.169884 27 C 7.984167 3.768227 9.670126 1.403630 7.769334 28 C 10.004140 4.411477 12.148411 2.425153 10.005265 29 C 9.140127 4.951299 10.892669 2.426028 8.733943 30 C 10.089548 5.212498 12.076067 2.799649 9.809651 31 C 11.324964 6.617335 13.335413 4.228188 10.895609 32 H 4.797988 4.233724 4.857398 5.688929 5.924692 33 H 3.247191 3.775445 6.101289 4.632120 3.889984 34 H 2.645731 4.498237 5.139479 5.982677 4.132621 35 H 6.304941 4.871671 5.719049 4.864294 6.452190 36 H 5.961845 5.803169 4.322758 6.375342 6.415584 37 H 6.876250 4.697684 5.948858 5.370275 7.496910 38 H 3.670967 5.579713 5.075817 5.536900 3.128997 39 H 4.553990 7.206648 3.374994 7.310133 4.102682 40 H 4.638241 8.531006 2.164101 9.965663 5.933371 41 H 5.519554 9.390197 2.146743 9.746190 5.203553 42 H 1.080768 6.923083 4.803488 8.248559 3.149764 43 H 7.584809 1.081203 9.808187 2.945840 8.443528 44 H 3.135220 8.478629 5.778384 8.579153 1.081219 45 H 9.135725 2.738512 11.322701 2.164574 9.573131 46 H 7.326269 4.029112 8.748939 2.148172 7.002242 47 H 10.886902 5.076504 13.148643 3.409850 10.947492 48 H 9.442593 5.892868 11.027639 3.411086 8.807625 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732450 4.912412 6.826547 6.151721 7.009362 34 H 7.025610 6.429275 8.245537 7.742190 8.564260 35 H 6.188023 4.660952 7.125905 5.841602 6.979964 36 H 7.661226 6.340464 8.715632 7.574519 8.680485 37 H 6.510335 5.573615 7.606840 6.817876 7.743634 38 H 6.875145 5.164554 7.722431 6.240657 7.449109 39 H 8.704201 6.881847 9.575610 7.946616 9.241728 40 H 11.150179 10.190958 12.375725 11.515055 12.545946 41 H 11.133139 9.364075 12.047992 10.426533 11.729440 42 H 9.279979 8.532184 10.409074 9.746074 10.623527 43 H 2.927464 4.311186 4.259347 5.312264 5.292573 44 H 9.751026 8.197445 10.478124 9.043580 10.156554 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324281 3.300745 0.000000 34 H 9.927236 2.577939 1.778457 0.000000 35 H 8.219203 3.061658 4.289976 4.727907 0.000000 36 H 9.955392 2.501117 4.743214 4.519876 1.775655 37 H 9.049470 2.483797 4.906068 4.855773 1.774296 38 H 8.614351 4.033245 2.566968 3.473979 3.487209 39 H 10.381480 4.310799 4.507703 4.621126 3.491366 40 H 13.895602 4.521077 6.125969 4.662368 6.452108 41 H 12.859544 5.808988 6.569867 6.159167 5.525986 42 H 11.906754 4.727141 3.640897 2.544184 6.712132 43 H 6.626582 5.172264 4.590867 5.263718 5.934393 44 H 11.148201 6.857775 4.779966 5.184239 7.047467 45 H 4.583063 6.842577 5.943796 7.048335 6.647901 46 H 4.597579 5.563241 4.414460 5.917131 3.817573 47 H 2.673750 8.957176 7.721307 9.091377 8.142039 48 H 2.673390 8.041724 6.638537 8.268418 6.066496 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134724 4.672884 2.394302 0.000000 40 H 4.960402 6.180213 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731285 2.501032 4.303223 42 H 6.195816 7.016228 4.496619 5.224578 4.234971 43 H 6.849164 5.674816 6.556683 8.261331 9.376357 44 H 7.091787 8.242652 3.647722 4.459282 6.724881 45 H 7.970236 6.712383 7.409679 9.223326 11.207296 46 H 5.513823 4.974217 4.243808 5.854381 9.416657 47 H 9.700529 8.515485 8.757888 10.637974 13.290568 48 H 7.822017 7.237397 6.325737 7.910755 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433088 7.587721 0.000000 44 H 5.408660 4.166922 9.274829 0.000000 45 H 11.589757 9.338269 2.281063 10.236639 0.000000 46 H 8.334831 7.936898 4.777696 7.401832 4.298911 47 H 13.105128 11.247250 4.716005 11.429514 2.459397 48 H 10.352028 10.137601 6.332117 8.996963 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359613017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0817043735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1657 1506. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 802. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3344 2939. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000001742 -0.000001302 2 9 0.000000866 -0.000001226 0.000001049 3 9 -0.000000645 0.000000884 0.000002721 4 8 -0.000000556 0.000000768 0.000000677 5 7 0.000000347 -0.000000557 0.000002311 6 7 0.000000068 -0.000000192 -0.000001393 7 7 -0.000000235 0.000000177 0.000002739 8 7 0.000000215 -0.000000554 0.000004144 9 7 -0.000000822 0.000001242 -0.000003440 10 6 -0.000000047 0.000000126 0.000000497 11 6 0.000000184 -0.000000309 -0.000000603 12 6 0.000000496 -0.000000736 0.000001229 13 6 -0.000000241 0.000000220 0.000001248 14 6 -0.000000390 0.000000605 -0.000001274 15 6 0.000000497 -0.000000579 -0.000001282 16 6 0.000000279 -0.000000340 0.000001265 17 6 -0.000000825 0.000001113 0.000001510 18 6 0.000000585 -0.000000680 -0.000001826 19 6 0.000000133 -0.000000195 0.000001917 20 6 -0.000000924 0.000001364 0.000002009 21 6 0.000000583 -0.000000856 0.000003205 22 6 0.000001139 -0.000001576 -0.000001988 23 6 -0.000000636 0.000000655 0.000002221 24 6 0.000000215 -0.000000300 -0.000002203 25 6 -0.000000113 0.000000233 0.000003696 26 6 0.000000589 -0.000000743 -0.000002819 27 6 -0.000000345 0.000000575 -0.000001957 28 6 0.000000343 -0.000000342 -0.000003180 29 6 -0.000000657 0.000000976 -0.000002249 30 6 -0.000000318 0.000000504 -0.000002842 31 6 -0.000000625 0.000000910 -0.000003152 32 1 0.000000544 -0.000000746 -0.000000582 33 1 0.000000572 -0.000000825 0.000000895 34 1 0.000000962 -0.000001347 0.000001118 35 1 -0.000000752 0.000001069 -0.000001322 36 1 -0.000000585 0.000000842 -0.000000891 37 1 -0.000000212 0.000000353 -0.000002095 38 1 -0.000000622 0.000000806 0.000001287 39 1 -0.000001198 0.000001626 0.000001348 40 1 0.000000450 -0.000000700 0.000002018 41 1 -0.000001486 0.000002011 0.000002302 42 1 0.000001054 -0.000001557 0.000003108 43 1 0.000001542 -0.000002135 -0.000002223 44 1 -0.000000607 0.000000728 0.000004273 45 1 0.000001095 -0.000001413 -0.000003080 46 1 -0.000000655 0.000000938 -0.000001455 47 1 0.000000584 -0.000000725 -0.000003623 48 1 -0.000001146 0.000001651 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004273 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000025 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= 1.91D-11 DEPred=-8.89D-12 R=-2.15D+00 Trust test=-2.15D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00198 0.00320 0.00371 0.00603 Eigenvalues --- 0.00669 0.01020 0.01241 0.01501 0.01547 Eigenvalues --- 0.01819 0.01905 0.01941 0.02045 0.02064 Eigenvalues --- 0.02123 0.02130 0.02166 0.02174 0.02176 Eigenvalues --- 0.02188 0.02197 0.02201 0.02222 0.02226 Eigenvalues --- 0.02244 0.02257 0.02269 0.02318 0.02446 Eigenvalues --- 0.02480 0.02511 0.02747 0.03529 0.04071 Eigenvalues --- 0.04950 0.05174 0.05405 0.05619 0.05665 Eigenvalues --- 0.05684 0.05946 0.06617 0.06711 0.07009 Eigenvalues --- 0.07881 0.08514 0.08780 0.09214 0.12760 Eigenvalues --- 0.14260 0.14942 0.15603 0.15965 0.15988 Eigenvalues --- 0.16001 0.16004 0.16011 0.16012 0.16021 Eigenvalues --- 0.16049 0.16109 0.16173 0.16376 0.17290 Eigenvalues --- 0.17925 0.19787 0.21059 0.22035 0.22181 Eigenvalues --- 0.22512 0.22774 0.23199 0.23931 0.24207 Eigenvalues --- 0.24600 0.24755 0.24965 0.25027 0.25204 Eigenvalues --- 0.25356 0.25801 0.25906 0.26471 0.27901 Eigenvalues --- 0.28483 0.29059 0.30665 0.32211 0.32302 Eigenvalues --- 0.33051 0.33712 0.34234 0.34454 0.34471 Eigenvalues --- 0.34617 0.34641 0.34905 0.35192 0.35341 Eigenvalues --- 0.35367 0.35423 0.35485 0.35560 0.35594 Eigenvalues --- 0.35711 0.35922 0.36036 0.36170 0.36264 Eigenvalues --- 0.37491 0.41025 0.41845 0.42352 0.42757 Eigenvalues --- 0.43278 0.44777 0.45293 0.45705 0.46196 Eigenvalues --- 0.46570 0.46784 0.47267 0.47479 0.47734 Eigenvalues --- 0.49224 0.49415 0.49870 0.50231 0.52420 Eigenvalues --- 0.53160 0.54090 0.55413 0.56585 0.61413 Eigenvalues --- 0.63389 0.67294 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.68999710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35382397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17843 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25278 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A64 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07530 A72 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 0.00000 0.00000 2.08932 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85325 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 0.00000 0.00000 -0.76866 D7 1.34107 -0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00000 -0.00000 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3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.990268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632332 2.627224 2 9 0 -3.562725 -1.019431 1.751010 3 9 0 -6.953492 -0.906478 -1.481431 4 8 0 -0.769917 0.276163 -1.203092 5 7 0 -2.139484 1.986224 0.764350 6 7 0 1.556504 -1.068158 0.257566 7 7 0 -1.855740 2.696831 -0.348891 8 7 0 -3.727061 3.486196 0.631640 9 7 0 8.614149 0.926771 -1.746341 10 6 0 -1.497964 -0.215946 -0.101451 11 6 0 -0.872965 -1.582236 0.305330 12 6 0 -1.382498 0.793795 1.068574 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802232 -2.535992 -0.888558 15 6 0 0.489486 -1.405512 0.914393 16 6 0 -3.934365 -0.804134 0.467446 17 6 0 -3.417743 -0.207593 -1.772131 18 6 0 2.656139 -0.963899 1.077845 19 6 0 -5.274462 -0.974746 0.158324 20 6 0 -4.752245 -0.367584 -2.134357 21 6 0 -3.261685 2.458877 1.325479 22 6 0 2.412127 -1.233148 2.402280 23 6 0 -5.660238 -0.748774 -1.156434 24 6 0 3.943319 -0.572074 0.491426 25 6 0 -2.836611 3.584777 -0.383090 26 6 0 5.139770 -0.644696 1.221770 27 6 0 3.983348 -0.109787 -0.833288 28 6 0 6.342748 -0.258743 0.652457 29 6 0 5.180930 0.277324 -1.414476 30 6 0 6.368278 0.205790 -0.671563 31 6 0 7.606056 0.602978 -1.263908 32 1 0 -1.530791 -2.008692 1.069480 33 1 0 -0.332088 1.063938 1.199536 34 1 0 -1.766396 0.383430 2.001144 35 1 0 -0.133950 -2.135015 -1.652033 36 1 0 -1.794035 -2.674783 -1.326890 37 1 0 -0.424261 -3.510945 -0.570062 38 1 0 -0.985781 1.225747 -1.277524 39 1 0 -2.686383 0.084317 -2.517586 40 1 0 -5.988678 -1.270835 0.917912 41 1 0 -5.088617 -0.201787 -3.152070 42 1 0 -3.687893 2.035999 2.224134 43 1 0 3.095439 -1.208763 3.239830 44 1 0 -2.900946 4.328240 -1.165495 45 1 0 5.137310 -1.016617 2.241326 46 1 0 3.057982 -0.056652 -1.396737 47 1 0 7.264294 -0.319261 1.222377 48 1 0 5.204672 0.636694 -2.438315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771414 4.686015 0.000000 4 O 4.545397 4.266739 6.301802 0.000000 5 N 4.998322 3.468873 6.048630 2.944631 0.000000 6 N 2.562168 5.332847 8.687363 3.058260 4.821453 7 N 5.869566 4.597172 6.344569 2.787168 1.350844 8 N 7.094640 4.645500 5.845554 4.734475 2.188133 9 N 9.345176 12.817778 15.677449 9.422266 11.093540 10 C 3.815696 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105085 6.373537 2.395747 3.814273 12 C 3.593692 2.916659 6.358414 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423577 2.826796 14 C 3.952764 4.109452 6.390994 2.829874 4.997077 15 C 1.749152 4.155647 7.834981 2.982930 4.293934 16 C 5.235169 1.353516 3.594958 3.737843 3.331042 17 C 6.233377 3.618374 3.615863 2.751147 3.588944 18 C 2.536710 6.255439 9.944757 4.298638 5.639105 19 C 6.554962 2.338523 2.347892 4.869204 4.354618 20 C 7.394582 4.115330 2.358433 4.140121 4.557349 21 C 5.884138 3.517148 5.730078 4.167352 1.340747 22 C 1.712500 6.014041 10.144197 5.040053 5.810708 23 C 7.506178 3.595281 1.342758 4.996790 4.854413 24 C 3.975697 7.624132 11.079011 5.079910 6.604534 25 C 7.016457 5.126438 6.190835 3.986296 2.087577 26 C 4.702662 8.726622 12.394466 6.453862 7.753612 27 C 4.966886 8.028030 10.984957 4.783225 6.665942 28 C 6.077046 9.995192 13.481952 7.370155 8.775002 29 C 6.285578 9.389003 12.192213 5.954600 7.826626 30 C 6.759462 10.295380 13.392631 7.158303 8.809869 31 C 8.183993 11.681764 14.639201 8.382567 10.050012 32 H 2.797391 2.360482 6.093251 3.311205 4.052526 33 H 3.241193 3.883500 7.410338 2.566107 2.075254 34 H 3.293688 2.292899 6.379511 3.357322 2.058593 35 H 4.400860 4.957996 6.931418 2.533728 5.181282 36 H 4.822381 3.916876 5.456261 3.126056 5.120312 37 H 3.893481 4.630873 7.088350 3.855178 5.911135 38 H 5.144962 4.566563 6.340468 0.976652 2.465483 39 H 6.427109 4.495236 4.501501 2.331853 3.832421 40 H 6.973159 2.577306 2.611603 5.841860 5.044632 41 H 8.347285 5.199720 2.601035 4.762155 5.368717 42 H 5.781112 3.094377 5.749219 4.832959 2.128619 43 H 2.449355 6.825217 11.106876 6.073347 6.613650 44 H 7.958063 6.127116 6.627610 4.578431 3.128764 45 H 4.435178 8.713842 12.651425 6.959212 8.009385 46 H 4.893492 7.393850 10.047835 3.847216 5.988095 47 H 6.780615 10.862506 14.484503 8.413440 9.693095 48 H 7.109495 9.857000 12.293004 6.111585 8.124956 6 7 8 9 10 6 N 0.000000 7 N 5.117259 0.000000 8 N 6.985566 2.255300 0.000000 9 N 7.603008 10.710021 12.826181 0.000000 10 C 3.191384 2.945081 4.383167 10.308554 0.000000 11 C 2.483722 4.438949 5.825920 10.025457 1.556548 12 C 3.572441 2.419652 3.596792 10.386259 1.549796 13 C 4.631543 3.311433 4.126005 11.733802 1.531781 14 C 3.005291 5.365030 6.865301 10.069496 2.546800 15 C 1.297597 4.891339 6.464366 8.861670 2.529222 16 C 5.501218 4.152571 4.298472 12.859319 2.570147 17 C 5.440898 3.591817 4.417903 12.085275 2.544955 18 C 1.375836 5.982773 7.794080 6.859194 4.382550 19 C 6.832325 5.042361 4.745364 14.146979 3.860725 20 C 6.783245 4.579113 4.853181 13.434522 3.840058 21 C 6.065918 2.199277 1.324150 12.361992 3.507352 22 C 2.314975 6.420932 7.943362 7.767972 4.753123 23 C 7.360894 5.196010 4.986918 14.384491 4.326826 24 C 2.449015 6.709766 8.678937 5.391733 5.485060 25 C 6.431151 1.323528 1.353623 11.833991 4.039405 26 C 3.734810 7.910116 9.799653 4.832235 6.781905 27 C 2.828075 6.496668 8.632931 4.832436 5.530970 28 C 4.870239 8.772304 10.743652 3.509834 7.876990 29 C 4.212186 7.516928 9.686885 3.509830 6.824586 30 C 5.063535 8.599062 10.694637 2.592084 7.898142 31 C 6.457914 9.733810 11.846754 1.163544 9.214397 32 H 3.327942 4.925375 5.933726 10.930032 2.141517 33 H 2.999987 2.717624 4.209000 9.419775 2.165626 34 H 4.023535 3.298860 3.917513 11.049641 2.202774 35 H 2.764486 5.292398 7.051497 9.268908 2.819160 36 H 4.039536 5.460268 6.747598 11.021680 2.763193 37 H 3.252016 6.374523 7.830234 10.137544 3.497064 38 H 3.752561 1.945064 4.033504 9.616019 1.929757 39 H 5.199207 3.495488 4.751149 11.358106 2.709282 40 H 7.576735 5.867567 5.275055 15.005675 4.724236 41 H 7.518899 5.168297 5.456327 13.820836 4.711610 42 H 6.403662 3.227065 2.154215 12.974410 3.908375 43 H 3.358867 7.255808 8.682845 7.738123 5.766211 44 H 7.142484 2.102568 2.149697 12.021014 4.873415 45 H 4.093914 8.330767 10.071916 5.636191 7.082128 46 H 2.452406 5.729250 7.918515 5.653348 4.739175 47 H 5.837000 9.733484 11.646474 3.491130 8.862299 48 H 4.845970 7.645866 9.865097 3.491061 7.149353 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520793 2.520282 0.000000 14 C 1.529713 3.905708 3.060763 0.000000 15 C 1.502818 2.892239 3.854951 2.489409 0.000000 16 C 3.162893 3.070302 1.395404 3.827314 4.486856 17 C 3.561093 3.635190 1.395888 3.611514 4.890692 18 C 3.665200 4.404562 5.861332 4.277680 2.217233 19 C 4.445653 4.370775 2.449864 4.851215 5.829262 20 C 4.740914 4.791948 2.440274 4.675104 6.152066 21 C 4.803882 2.523855 3.402190 5.991625 5.401276 22 C 3.912913 4.504047 6.154575 4.781121 2.437224 23 C 5.074387 5.062533 2.795182 5.183254 6.522173 24 C 4.924596 5.528383 6.982790 5.318043 3.578056 25 C 5.570265 3.465741 4.006580 6.469776 6.135909 26 C 6.154008 6.680770 8.288422 6.583151 4.722124 27 C 5.200801 5.764186 6.971638 5.365753 4.115867 28 C 7.344293 7.807715 9.382834 7.655804 5.970290 29 C 6.562418 7.036395 8.237104 6.632463 5.501383 30 C 7.522430 7.965447 9.363149 7.679887 6.298551 31 C 8.895586 9.288217 10.656935 8.982947 7.708735 32 H 1.094772 2.806408 2.638828 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188158 2.618105 34 H 2.745514 1.088790 2.860909 4.219362 3.077393 35 H 2.164019 4.187899 3.522068 1.090998 2.739962 36 H 2.169371 4.235403 2.686577 1.093192 3.442218 37 H 2.165079 4.704693 4.007845 1.093086 2.733384 38 H 3.225357 2.418294 2.703004 3.786247 3.728866 39 H 3.746296 3.881239 2.131196 3.615214 4.907567 40 H 5.161662 5.049980 3.426969 5.635883 6.479565 41 H 5.624143 5.704414 3.426537 5.380064 7.007162 42 H 4.969634 2.862384 3.711721 6.238509 5.568655 43 H 4.949647 5.364374 7.153397 5.830692 3.498193 44 H 6.419483 4.448489 4.798630 7.183242 6.978315 45 H 6.339670 6.867375 8.570081 6.883519 4.849150 46 H 4.547172 5.149648 6.111840 4.615910 3.709166 47 H 8.285593 8.719492 10.374908 8.627791 6.868246 48 H 7.027724 7.464165 8.476829 6.967824 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620638 6.751771 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762043 1.392013 8.096789 2.428527 0.000000 21 C 3.440342 4.090184 6.840860 4.147684 4.709683 22 C 6.648728 7.243263 1.373378 8.011601 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881137 7.709849 1.467735 9.232583 9.085669 25 C 4.603370 4.080346 7.279773 5.198605 4.728399 26 C 9.106829 9.076647 2.508191 10.473589 10.449513 27 C 8.053831 7.461042 2.478592 9.350855 8.835713 28 C 10.293237 10.057258 3.777471 11.649738 11.440151 29 C 9.370153 8.619759 3.758572 10.646905 9.980085 30 C 10.414496 9.856386 4.267150 11.731827 11.230963 31 C 11.754099 11.065237 5.695664 13.054489 12.426877 32 H 2.755099 3.857370 4.315327 3.989276 4.830691 33 H 4.123354 4.468654 3.613369 5.446780 5.718556 34 H 2.909059 4.160993 4.714509 4.188932 5.155743 35 H 4.550449 3.809550 4.075333 5.572116 4.968410 36 H 3.361544 2.986920 5.339843 4.148416 3.837469 37 H 4.552371 4.617147 4.323414 5.521531 5.573077 38 H 3.982397 2.865928 4.858590 5.029574 4.178411 39 H 3.355178 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869952 8.651743 1.083858 3.414818 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348590 4.590951 7.110564 3.981126 5.089844 43 H 7.567561 8.279109 2.219712 8.922202 9.548592 44 H 5.484133 4.605309 7.995030 5.958837 5.139725 45 H 9.245923 9.484266 2.740926 10.618175 10.833796 46 H 7.275082 6.488352 2.666107 8.525885 7.851140 47 H 11.234543 11.094389 4.655269 12.600883 12.476666 48 H 9.697495 8.689226 4.628206 10.915654 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711897 8.835278 0.000000 24 C 7.860941 2.536323 9.745510 0.000000 25 C 2.089868 7.649832 5.229780 8.000727 0.000000 26 C 8.956972 3.029838 11.059243 1.403627 9.169878 27 C 7.984285 3.768232 9.670133 1.403630 7.769448 28 C 10.004177 4.411477 12.148411 2.425153 10.005280 29 C 9.140255 4.951305 10.892676 2.426029 8.734069 30 C 10.089636 5.212503 12.076071 2.799650 9.809727 31 C 11.325064 6.617340 13.335417 4.228189 10.895699 32 H 4.797989 4.233725 4.857409 5.688928 5.924696 33 H 3.247192 3.775435 6.101287 4.632177 3.889983 34 H 2.645731 4.498254 5.139474 5.982732 4.132621 35 H 6.304930 4.871686 5.719016 4.864290 6.452179 36 H 5.961838 5.803173 4.322741 6.375334 6.415591 37 H 6.876251 4.697688 5.948856 5.370240 7.496911 38 H 3.670964 5.579687 5.075820 5.536910 3.128994 39 H 4.553971 7.206635 3.374994 7.310126 4.102666 40 H 4.638249 8.531020 2.164101 9.965678 5.933389 41 H 5.519534 9.390190 2.146744 9.746181 5.203542 42 H 1.080768 6.923099 4.803472 8.248620 3.149764 43 H 7.584810 1.081203 9.808191 2.945844 8.443506 44 H 3.135220 8.478608 5.778395 8.579185 1.081219 45 H 9.135697 2.738506 11.322701 2.164575 9.573077 46 H 7.326427 4.029119 8.748950 2.148171 7.002407 47 H 10.886914 5.076503 13.148640 3.409850 10.947480 48 H 9.442759 5.892875 11.027647 3.411087 8.807802 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810291 6.134500 8.076438 7.512863 8.386325 33 H 5.732464 4.912534 6.826582 6.151844 7.009446 34 H 7.025638 6.429372 8.245578 7.742290 8.564335 35 H 6.188046 4.660905 7.125917 5.841555 6.979946 36 H 7.661238 6.340426 8.715635 7.574480 8.680466 37 H 6.510336 5.573525 7.606825 6.817784 7.743578 38 H 6.875129 5.164614 7.722427 6.240720 7.449139 39 H 8.704189 6.881849 9.575598 7.946617 9.241722 40 H 11.150190 10.190978 12.375737 11.515076 12.545964 41 H 11.133128 9.364068 12.047978 10.426523 11.729427 42 H 9.280005 8.532302 10.409120 9.746202 10.623620 43 H 2.927460 4.311196 4.259349 5.312276 5.292582 44 H 9.751011 8.197557 10.478131 9.043706 10.156627 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877401 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324372 3.300737 0.000000 34 H 9.927317 2.577936 1.778456 0.000000 35 H 8.219181 3.061659 4.289989 4.727911 0.000000 36 H 9.955370 2.501112 4.743221 4.519871 1.775655 37 H 9.049407 2.483802 4.906071 4.855779 1.774296 38 H 8.614388 4.033245 2.566968 3.473978 3.487205 39 H 10.381475 4.310814 4.507700 4.621122 3.491351 40 H 13.895622 4.521080 6.125969 4.662365 6.452075 41 H 12.859531 5.809003 6.569863 6.159160 5.525958 42 H 11.906859 4.727139 3.640898 2.544182 6.712119 43 H 6.626592 5.172264 4.590851 5.263731 5.934410 44 H 11.148289 6.857780 4.779965 5.184239 7.047457 45 H 4.583062 6.842588 5.943766 7.048332 6.647950 46 H 4.597579 5.563229 4.414626 5.917253 3.817485 47 H 2.673750 8.957180 7.721319 9.091403 8.142064 48 H 2.673390 8.041713 6.638690 8.268538 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983698 4.822040 0.000000 39 H 3.134752 4.672896 2.394299 0.000000 40 H 4.960367 6.180203 6.006817 4.954214 0.000000 41 H 4.505692 6.274832 4.731283 2.501031 4.303223 42 H 6.195800 7.016226 4.496614 5.224557 4.234971 43 H 6.849168 5.674823 6.556652 8.261317 9.376372 44 H 7.091800 8.242654 3.647721 4.459268 6.724903 45 H 7.970271 6.712425 7.409639 9.223311 11.207305 46 H 5.513760 4.974087 4.243910 5.854392 9.416682 47 H 9.700544 8.515489 8.757870 10.637959 13.290578 48 H 7.821959 7.237275 6.325830 7.910762 11.840355 41 42 43 44 45 41 H 0.000000 42 H 5.989431 0.000000 43 H 10.433080 7.587735 0.000000 44 H 5.408653 4.166922 9.274800 0.000000 45 H 11.589748 9.338254 2.281045 10.236576 0.000000 46 H 8.334826 7.937048 4.777710 7.401998 4.298911 47 H 13.105113 11.247274 4.716002 11.429492 2.459394 48 H 10.352019 10.137761 6.332132 8.997145 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1346395221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0803826269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2957. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3342 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2957. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 2811 2472. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001019 -0.000001656 -0.000001785 2 9 0.000000742 -0.000001254 0.000000914 3 9 -0.000000611 0.000000867 0.000002796 4 8 -0.000000387 0.000000769 0.000000429 5 7 0.000000669 -0.000000681 0.000002322 6 7 0.000000544 0.000000117 -0.000001438 7 7 -0.000000095 0.000000095 0.000002435 8 7 0.000000366 -0.000000526 0.000003874 9 7 -0.000000746 0.000001325 -0.000003516 10 6 0.000000194 -0.000000207 0.000000714 11 6 -0.000000008 0.000000181 -0.000000556 12 6 0.000000540 -0.000000526 0.000001265 13 6 -0.000000279 0.000000340 0.000000806 14 6 -0.000000362 0.000000270 -0.000001441 15 6 0.000000389 -0.000000905 -0.000000482 16 6 -0.000000114 -0.000000480 0.000001768 17 6 -0.000000935 0.000001052 0.000001414 18 6 0.000000027 -0.000000934 -0.000002083 19 6 0.000000456 -0.000000173 0.000002156 20 6 -0.000001139 0.000001313 0.000002180 21 6 0.000000518 -0.000000958 0.000003253 22 6 0.000001399 -0.000001554 -0.000001802 23 6 -0.000000546 0.000000786 0.000001766 24 6 0.000000441 -0.000000187 -0.000002113 25 6 -0.000000542 0.000000335 0.000004204 26 6 0.000000830 -0.000000779 -0.000002778 27 6 -0.000000444 0.000000723 -0.000002370 28 6 0.000000249 -0.000000508 -0.000002841 29 6 -0.000000743 0.000000966 -0.000002113 30 6 -0.000000219 0.000000614 -0.000003109 31 6 -0.000000861 0.000000786 -0.000002969 32 1 0.000000599 -0.000000733 -0.000000626 33 1 0.000000511 -0.000000765 0.000000891 34 1 0.000000955 -0.000001489 0.000001087 35 1 -0.000000667 0.000001133 -0.000001334 36 1 -0.000000562 0.000000895 -0.000000850 37 1 -0.000000284 0.000000435 -0.000002039 38 1 -0.000000643 0.000000878 0.000001336 39 1 -0.000001125 0.000001573 0.000001436 40 1 0.000000389 -0.000000705 0.000002015 41 1 -0.000001514 0.000002004 0.000002276 42 1 0.000000983 -0.000001418 0.000003175 43 1 0.000001617 -0.000002113 -0.000002279 44 1 -0.000000509 0.000000650 0.000004232 45 1 0.000001047 -0.000001457 -0.000003120 46 1 -0.000000588 0.000000948 -0.000001394 47 1 0.000000621 -0.000000747 -0.000003627 48 1 -0.000001187 0.000001701 -0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000093 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= 1.59D-11 DEPred=-1.99D-11 R=-8.00D-01 Trust test=-8.00D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00248 0.00294 0.00339 0.00614 Eigenvalues --- 0.00667 0.01014 0.01259 0.01504 0.01546 Eigenvalues --- 0.01816 0.01904 0.01941 0.02048 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02175 0.02179 Eigenvalues --- 0.02187 0.02197 0.02202 0.02222 0.02228 Eigenvalues --- 0.02245 0.02257 0.02269 0.02320 0.02441 Eigenvalues --- 0.02475 0.02511 0.02752 0.03566 0.04055 Eigenvalues --- 0.04945 0.05087 0.05428 0.05615 0.05665 Eigenvalues --- 0.05682 0.05949 0.06599 0.06705 0.06979 Eigenvalues --- 0.07856 0.08524 0.08770 0.09218 0.12669 Eigenvalues --- 0.13977 0.14919 0.15591 0.15964 0.15988 Eigenvalues --- 0.16001 0.16004 0.16011 0.16012 0.16023 Eigenvalues --- 0.16052 0.16104 0.16182 0.16373 0.17294 Eigenvalues --- 0.17916 0.19666 0.21213 0.21996 0.22168 Eigenvalues --- 0.22528 0.22768 0.22995 0.23856 0.24195 Eigenvalues --- 0.24526 0.24761 0.24970 0.25026 0.25203 Eigenvalues --- 0.25356 0.25802 0.25902 0.26448 0.27913 Eigenvalues --- 0.28365 0.29094 0.30659 0.32223 0.32282 Eigenvalues --- 0.33027 0.33705 0.34210 0.34453 0.34467 Eigenvalues --- 0.34598 0.34642 0.34909 0.35132 0.35341 Eigenvalues --- 0.35368 0.35419 0.35483 0.35560 0.35589 Eigenvalues --- 0.35713 0.35928 0.36027 0.36164 0.36246 Eigenvalues --- 0.37433 0.40960 0.41834 0.42266 0.42441 Eigenvalues --- 0.43276 0.44927 0.45328 0.45687 0.46154 Eigenvalues --- 0.46569 0.46758 0.47257 0.47482 0.47717 Eigenvalues --- 0.49117 0.49389 0.49901 0.50151 0.52413 Eigenvalues --- 0.53028 0.54013 0.55187 0.56535 0.61372 Eigenvalues --- 0.63465 0.67103 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.05762288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39384 0.60616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.441344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632368 2.627218 2 9 0 -3.562717 -1.019396 1.751025 3 9 0 -6.953505 -0.906463 -1.481394 4 8 0 -0.769919 0.276135 -1.203117 5 7 0 -2.139458 1.986225 0.764322 6 7 0 1.556497 -1.068163 0.257566 7 7 0 -1.855725 2.696817 -0.348932 8 7 0 -3.727026 3.486206 0.631616 9 7 0 8.614130 0.926840 -1.746309 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582247 0.305327 12 6 0 -1.382476 0.793794 1.068550 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536013 -0.888553 15 6 0 0.489481 -1.405529 0.914392 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417752 -0.207616 -1.772131 18 6 0 2.656134 -0.963915 1.077844 19 6 0 -5.274464 -0.974720 0.158350 20 6 0 -4.752258 -0.367601 -2.134345 21 6 0 -3.261647 2.458892 1.325462 22 6 0 2.412124 -1.233181 2.402277 23 6 0 -5.660248 -0.748765 -1.156409 24 6 0 3.943311 -0.572075 0.491430 25 6 0 -2.836590 3.584770 -0.383127 26 6 0 5.139768 -0.644742 1.221760 27 6 0 3.983331 -0.109728 -0.833263 28 6 0 6.342744 -0.258772 0.652454 29 6 0 5.180911 0.277401 -1.414443 30 6 0 6.368265 0.205823 -0.671544 31 6 0 7.606040 0.603030 -1.263881 32 1 0 -1.530800 -2.008694 1.069480 33 1 0 -0.332063 1.063932 1.199497 34 1 0 -1.766366 0.383440 2.001127 35 1 0 -0.133946 -2.135052 -1.652024 36 1 0 -1.794042 -2.674793 -1.326892 37 1 0 -0.424287 -3.510970 -0.570045 38 1 0 -0.985779 1.225719 -1.277558 39 1 0 -2.686394 0.084274 -2.517595 40 1 0 -5.988678 -1.270790 0.917947 41 1 0 -5.088636 -0.201818 -3.152058 42 1 0 -3.687846 2.036030 2.224129 43 1 0 3.095439 -1.208802 3.239825 44 1 0 -2.900930 4.328223 -1.165540 45 1 0 5.137314 -1.016715 2.241298 46 1 0 3.057960 -0.056560 -1.396700 47 1 0 7.264295 -0.319326 1.222362 48 1 0 5.204646 0.636818 -2.438266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545417 4.266741 6.301802 0.000000 5 N 4.998341 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058259 4.821429 7 N 5.869592 4.597160 6.344561 2.787168 1.350844 8 N 7.094655 4.645485 5.845556 4.734479 2.188133 9 N 9.345173 12.817753 15.677451 9.422253 11.093476 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814271 12 C 3.593710 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884149 3.517135 5.730085 4.167356 1.340747 22 C 1.712500 6.014031 10.144193 5.040069 5.810712 23 C 7.506173 3.595282 1.342758 4.996791 4.854415 24 C 3.975696 7.624116 11.079010 5.079911 6.604502 25 C 7.016480 5.126422 6.190828 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453870 7.753603 27 C 4.966884 8.028006 10.984956 4.783207 6.665871 28 C 6.077045 9.995177 13.481953 7.370159 8.774980 29 C 6.285576 9.388978 12.192214 5.954581 7.826551 30 C 6.759459 10.295358 13.392632 7.158294 8.809818 31 C 8.183991 11.681741 14.639202 8.382556 10.049953 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241223 3.883499 7.410340 2.566106 2.075254 34 H 3.293694 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958014 6.931445 2.533733 5.181287 36 H 4.822375 3.916902 5.456273 3.126039 5.120310 37 H 3.893464 4.630880 7.088349 3.855179 5.911133 38 H 5.144987 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832432 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781116 3.094369 5.749234 4.832965 2.128620 43 H 2.449356 6.825206 11.106872 6.073365 6.613657 44 H 7.958088 6.127099 6.627599 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959228 8.009402 46 H 4.893489 7.393821 10.047833 3.847183 5.987999 47 H 6.780615 10.862494 14.484504 8.413449 9.693087 48 H 7.109493 9.856970 12.293005 6.111556 8.124859 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985543 2.255300 0.000000 9 N 7.603008 10.709965 12.826107 0.000000 10 C 3.191374 2.945079 4.383168 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572414 2.419651 3.596792 10.386205 1.549796 13 C 4.631538 3.311427 4.126006 11.733790 1.531782 14 C 3.005299 5.365028 6.865305 10.069516 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152560 4.298464 12.859303 2.570149 17 C 5.440898 3.591818 4.417916 12.085274 2.544956 18 C 1.375836 5.982768 7.794063 6.859192 4.382545 19 C 6.832321 5.042350 4.745356 14.146968 3.860726 20 C 6.783246 4.579111 4.853192 13.434526 3.840059 21 C 6.065892 2.199277 1.324150 12.361920 3.507354 22 C 2.314976 6.420948 7.943363 7.767968 4.753128 23 C 7.360893 5.196003 4.986920 14.384488 4.326827 24 C 2.449016 6.709745 8.678904 5.391732 5.485051 25 C 6.431134 1.323528 1.353623 11.833928 4.039405 26 C 3.734807 7.910121 9.799645 4.832235 6.781903 27 C 2.828079 6.496602 8.632857 4.832435 5.530946 28 C 4.870237 8.772296 10.743630 3.509834 7.876984 29 C 4.212188 7.516856 9.686802 3.509829 6.824561 30 C 5.063535 8.599019 10.694580 2.592083 7.898125 31 C 6.457914 9.733759 11.846688 1.163544 9.214379 32 H 3.327943 4.925372 5.933722 10.930034 2.141516 33 H 2.999954 2.717626 4.209000 9.419710 2.165626 34 H 4.023504 3.298860 3.917513 11.049582 2.202773 35 H 2.764486 5.292403 7.051510 9.268922 2.819166 36 H 4.039540 5.460256 6.747599 11.021693 2.763188 37 H 3.252038 6.374521 7.830233 10.137591 3.497063 38 H 3.752556 1.945065 4.033507 9.615993 1.929756 39 H 5.199208 3.495495 4.751167 11.358109 2.709281 40 H 7.576730 5.867554 5.275042 15.005661 4.724238 41 H 7.518902 5.168299 5.456345 13.820847 4.711611 42 H 6.403634 3.227065 2.154215 12.974332 3.908380 43 H 3.358867 7.255829 8.682850 7.738117 5.766218 44 H 7.142470 2.102567 2.149697 12.020953 4.873413 45 H 4.093908 8.330798 10.071936 5.636192 7.082133 46 H 2.452413 5.729153 7.918415 5.653347 4.739141 47 H 5.836998 9.733491 11.646467 3.491131 8.862297 48 H 4.845974 7.645767 9.864987 3.491060 7.149322 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402195 5.991630 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528352 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680758 8.288422 6.583145 4.722122 27 C 5.200804 5.764124 6.971624 5.365782 4.115870 28 C 7.344291 7.807692 9.382832 7.655805 5.970289 29 C 6.562421 7.036331 8.237090 6.632493 5.501385 30 C 7.522430 7.965401 9.363140 7.679903 6.298551 31 C 8.895587 9.288167 10.656925 8.982965 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164019 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624139 5.704419 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711731 6.238516 5.568644 43 H 4.949647 5.364378 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339663 6.867382 8.570083 6.883499 4.849145 46 H 4.547178 5.149566 6.111821 4.615957 3.709171 47 H 8.285590 8.719480 10.374908 8.627785 6.868244 48 H 7.027729 7.464086 8.476811 6.967867 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090198 6.840837 4.147683 4.709697 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709851 1.467735 9.232575 9.085672 25 C 4.603359 4.080352 7.279765 5.198593 4.728402 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053815 7.461038 2.478592 9.350843 8.835713 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370137 8.619756 3.758572 10.646894 9.980087 30 C 10.414483 9.856386 4.267150 11.731817 11.230967 31 C 11.754085 11.065237 5.695662 13.054479 12.426880 32 H 2.755096 3.857359 4.315327 3.989270 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155749 35 H 4.550471 3.809569 4.075327 5.572141 4.968433 36 H 3.361564 2.986910 5.339843 4.148437 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348594 4.590969 7.110536 3.981132 5.089864 43 H 7.567556 8.279115 2.219712 8.922195 9.548595 44 H 5.484119 4.605311 7.995027 5.958821 5.139724 45 H 9.245920 9.484272 2.740925 10.618171 10.833800 46 H 7.275061 6.488345 2.666107 8.525872 7.851138 47 H 11.234538 11.094395 4.655269 12.600878 12.476673 48 H 9.697475 8.689221 4.628207 10.915641 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711904 8.835276 0.000000 24 C 7.860904 2.536322 9.745509 0.000000 25 C 2.089868 7.649845 5.229774 8.000704 0.000000 26 C 8.956957 3.029838 11.059243 1.403628 9.169881 27 C 7.984210 3.768229 9.670129 1.403630 7.769379 28 C 10.004148 4.411477 12.148411 2.425153 10.005270 29 C 9.140174 4.951301 10.892673 2.426029 8.733992 30 C 10.089577 5.212500 12.076069 2.799649 9.809680 31 C 11.324997 6.617337 13.335415 4.228188 10.895642 32 H 4.797988 4.233724 4.857400 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632138 3.889984 34 H 2.645731 4.498241 5.139478 5.982693 4.132621 35 H 6.304940 4.871674 5.719042 4.864290 6.452189 36 H 5.961843 5.803170 4.322752 6.375339 6.415584 37 H 6.876250 4.697686 5.948855 5.370266 7.496910 38 H 3.670968 5.579707 5.075817 5.536906 3.128997 39 H 4.553989 7.206644 3.374994 7.310131 4.102680 40 H 4.638243 8.531010 2.164101 9.965668 5.933373 41 H 5.519552 9.390195 2.146743 9.746188 5.203551 42 H 1.080768 6.923086 4.803488 8.248577 3.149764 43 H 7.584809 1.081203 9.808188 2.945842 8.443523 44 H 3.135220 8.478625 5.778384 8.579167 1.081219 45 H 9.135708 2.738509 11.322701 2.164574 9.573109 46 H 7.326330 4.029115 8.748945 2.148171 7.002309 47 H 10.886900 5.076504 13.148641 3.409850 10.947485 48 H 9.442655 5.892871 11.027643 3.411086 8.807695 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512867 8.386326 33 H 5.732451 4.912455 6.826555 6.151763 7.009389 34 H 7.025615 6.429308 8.245546 7.742224 8.564283 35 H 6.188030 4.660931 7.125908 5.841582 6.979955 36 H 7.661231 6.340447 8.715633 7.574502 8.680477 37 H 6.510341 5.573584 7.606840 6.817845 7.743618 38 H 6.875140 5.164579 7.722430 6.240683 7.449121 39 H 8.704197 6.881849 9.575606 7.946617 9.241727 40 H 11.150182 10.190965 12.375728 11.515063 12.545952 41 H 11.133136 9.364074 12.047988 10.426531 11.729437 42 H 9.279981 8.532226 10.409084 9.746119 10.623556 43 H 2.927462 4.311190 4.259347 5.312269 5.292576 44 H 9.751021 8.197491 10.478127 9.043631 10.156583 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324310 3.300743 0.000000 34 H 9.927261 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955382 2.501116 4.743215 4.519874 1.775655 37 H 9.049451 2.483797 4.906069 4.855773 1.774296 38 H 8.614366 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310802 4.507702 4.621126 3.491363 40 H 13.895609 4.521078 6.125969 4.662368 6.452100 41 H 12.859541 5.808991 6.569867 6.159166 5.525980 42 H 11.906787 4.727140 3.640896 2.544184 6.712131 43 H 6.626585 5.172264 4.590863 5.263721 5.934396 44 H 11.148235 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842582 5.943780 7.048327 6.647918 46 H 4.597579 5.563236 4.414521 5.917175 3.817536 47 H 2.673750 8.957178 7.721307 9.091380 8.142047 48 H 2.673390 8.041719 6.638591 8.268460 6.066466 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822041 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501032 4.303223 42 H 6.195813 7.016227 4.496619 5.224577 4.234973 43 H 6.849165 5.674818 6.556676 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459280 6.724883 45 H 7.970251 6.712404 7.409665 9.223321 11.207298 46 H 5.513796 4.974169 4.243850 5.854387 9.416667 47 H 9.700536 8.515493 8.757882 10.637969 13.290570 48 H 7.821992 7.237354 6.325774 7.910759 11.840340 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433086 7.587723 0.000000 44 H 5.408658 4.166922 9.274823 0.000000 45 H 11.589754 9.338255 2.281055 10.236614 0.000000 46 H 8.334831 7.936954 4.777702 7.401900 4.298911 47 H 13.105124 11.247250 4.716003 11.429505 2.459396 48 H 10.352027 10.137659 6.332124 8.997036 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355044219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812475058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1403 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2810 2471. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000001739 -0.000001423 2 9 0.000000868 -0.000001229 0.000001105 3 9 -0.000000659 0.000000882 0.000002723 4 8 -0.000000561 0.000000761 0.000000565 5 7 0.000000309 -0.000000525 0.000002384 6 7 0.000000109 -0.000000189 -0.000001442 7 7 -0.000000161 0.000000230 0.000002676 8 7 0.000000257 -0.000000497 0.000004126 9 7 -0.000000847 0.000001232 -0.000003430 10 6 -0.000000046 0.000000021 0.000000619 11 6 0.000000179 -0.000000230 -0.000000634 12 6 0.000000516 -0.000000768 0.000001207 13 6 -0.000000168 0.000000269 0.000001149 14 6 -0.000000373 0.000000576 -0.000001265 15 6 0.000000450 -0.000000606 -0.000001133 16 6 0.000000208 -0.000000366 0.000001291 17 6 -0.000000818 0.000001124 0.000001513 18 6 0.000000565 -0.000000680 -0.000001876 19 6 0.000000052 -0.000000187 0.000001833 20 6 -0.000001019 0.000001332 0.000002047 21 6 0.000000597 -0.000000947 0.000003201 22 6 0.000001141 -0.000001585 -0.000001879 23 6 -0.000000519 0.000000671 0.000002258 24 6 0.000000277 -0.000000284 -0.000002229 25 6 -0.000000199 0.000000186 0.000003728 26 6 0.000000572 -0.000000753 -0.000002836 27 6 -0.000000391 0.000000574 -0.000001906 28 6 0.000000319 -0.000000357 -0.000003152 29 6 -0.000000648 0.000000981 -0.000002248 30 6 -0.000000314 0.000000508 -0.000002851 31 6 -0.000000569 0.000000937 -0.000003188 32 1 0.000000542 -0.000000744 -0.000000570 33 1 0.000000564 -0.000000810 0.000000889 34 1 0.000000953 -0.000001352 0.000001112 35 1 -0.000000754 0.000001073 -0.000001315 36 1 -0.000000582 0.000000839 -0.000000894 37 1 -0.000000215 0.000000358 -0.000002100 38 1 -0.000000610 0.000000830 0.000001307 39 1 -0.000001184 0.000001624 0.000001354 40 1 0.000000474 -0.000000698 0.000002018 41 1 -0.000001478 0.000002013 0.000002299 42 1 0.000001039 -0.000001529 0.000003112 43 1 0.000001563 -0.000002118 -0.000002240 44 1 -0.000000599 0.000000727 0.000004265 45 1 0.000001083 -0.000001428 -0.000003068 46 1 -0.000000656 0.000000944 -0.000001467 47 1 0.000000596 -0.000000728 -0.000003617 48 1 -0.000001152 0.000001657 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000016 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 76 DE= -4.64D-11 DEPred=-3.44D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00204 0.00318 0.00376 0.00603 Eigenvalues --- 0.00669 0.01018 0.01234 0.01501 0.01547 Eigenvalues --- 0.01819 0.01903 0.01939 0.02045 0.02065 Eigenvalues --- 0.02123 0.02130 0.02166 0.02174 0.02177 Eigenvalues --- 0.02188 0.02197 0.02201 0.02222 0.02227 Eigenvalues --- 0.02245 0.02257 0.02269 0.02317 0.02447 Eigenvalues --- 0.02484 0.02511 0.02747 0.03540 0.04071 Eigenvalues --- 0.04950 0.05181 0.05409 0.05619 0.05666 Eigenvalues --- 0.05684 0.05948 0.06622 0.06711 0.07001 Eigenvalues --- 0.07883 0.08519 0.08789 0.09221 0.12757 Eigenvalues --- 0.14339 0.14944 0.15699 0.15967 0.15989 Eigenvalues --- 0.16001 0.16003 0.16011 0.16012 0.16024 Eigenvalues --- 0.16056 0.16113 0.16182 0.16378 0.17304 Eigenvalues --- 0.17923 0.19818 0.21076 0.22069 0.22292 Eigenvalues --- 0.22554 0.22780 0.23255 0.23926 0.24225 Eigenvalues --- 0.24635 0.24758 0.24965 0.25029 0.25212 Eigenvalues --- 0.25378 0.25815 0.25916 0.26484 0.27917 Eigenvalues --- 0.28592 0.29075 0.30697 0.32248 0.32389 Eigenvalues --- 0.33055 0.33767 0.34244 0.34456 0.34473 Eigenvalues --- 0.34622 0.34646 0.34907 0.35196 0.35342 Eigenvalues --- 0.35367 0.35424 0.35487 0.35560 0.35607 Eigenvalues --- 0.35709 0.35928 0.36055 0.36176 0.36266 Eigenvalues --- 0.37465 0.41088 0.41859 0.42354 0.42890 Eigenvalues --- 0.43299 0.44922 0.45338 0.45701 0.46177 Eigenvalues --- 0.46571 0.46826 0.47270 0.47482 0.47734 Eigenvalues --- 0.49327 0.49435 0.49885 0.50387 0.52424 Eigenvalues --- 0.53155 0.54090 0.55450 0.56593 0.61417 Eigenvalues --- 0.63451 0.67333 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.28671011D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76829 0.23171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 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0.00000 -0.00000 3.13994 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 -0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.097981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632360 2.627219 2 9 0 -3.562719 -1.019404 1.751022 3 9 0 -6.953502 -0.906466 -1.481402 4 8 0 -0.769918 0.276142 -1.203112 5 7 0 -2.139464 1.986225 0.764329 6 7 0 1.556499 -1.068162 0.257566 7 7 0 -1.855730 2.696820 -0.348922 8 7 0 -3.727036 3.486202 0.631623 9 7 0 8.614135 0.926823 -1.746316 10 6 0 -1.497961 -0.215954 -0.101461 11 6 0 -0.872969 -1.582244 0.305328 12 6 0 -1.382480 0.793795 1.068555 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802239 -2.536008 -0.888555 15 6 0 0.489483 -1.405525 0.914392 16 6 0 -3.934364 -0.804118 0.467457 17 6 0 -3.417750 -0.207611 -1.772132 18 6 0 2.656135 -0.963911 1.077844 19 6 0 -5.274463 -0.974725 0.158344 20 6 0 -4.752255 -0.367597 -2.134348 21 6 0 -3.261657 2.458888 1.325467 22 6 0 2.412125 -1.233173 2.402278 23 6 0 -5.660245 -0.748767 -1.156415 24 6 0 3.943313 -0.572075 0.491429 25 6 0 -2.836597 3.584770 -0.383118 26 6 0 5.139768 -0.644731 1.221763 27 6 0 3.983336 -0.109743 -0.833269 28 6 0 6.342745 -0.258765 0.652455 29 6 0 5.180916 0.277381 -1.414451 30 6 0 6.368268 0.205814 -0.671549 31 6 0 7.606044 0.603017 -1.263887 32 1 0 -1.530798 -2.008693 1.069479 33 1 0 -0.332068 1.063934 1.199506 34 1 0 -1.766372 0.383437 2.001131 35 1 0 -0.133945 -2.135044 -1.652026 36 1 0 -1.794040 -2.674789 -1.326893 37 1 0 -0.424282 -3.510964 -0.570049 38 1 0 -0.985780 1.225726 -1.277551 39 1 0 -2.686391 0.084284 -2.517593 40 1 0 -5.988678 -1.270799 0.917939 41 1 0 -5.088632 -0.201810 -3.152061 42 1 0 -3.687857 2.036022 2.224131 43 1 0 3.095439 -1.208794 3.239826 44 1 0 -2.900937 4.328226 -1.165529 45 1 0 5.137313 -1.016690 2.241305 46 1 0 3.057966 -0.056583 -1.396710 47 1 0 7.264295 -0.319310 1.222367 48 1 0 5.204653 0.636787 -2.438278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545412 4.266741 6.301803 0.000000 5 N 4.998336 3.468864 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058259 4.821434 7 N 5.869586 4.597162 6.344562 2.787169 1.350844 8 N 7.094651 4.645486 5.845553 4.734478 2.188133 9 N 9.345174 12.817759 15.677451 9.422256 11.093492 10 C 3.815704 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593705 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391003 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255429 9.944756 4.298643 5.639092 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394581 4.115331 2.358433 4.140121 4.557355 21 C 5.884146 3.517136 5.730082 4.167355 1.340747 22 C 1.712500 6.014033 10.144194 5.040066 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624119 11.079010 5.079911 6.604510 25 C 7.016475 5.126424 6.190827 3.986298 2.087577 26 C 4.702662 8.726613 12.394466 6.453869 7.753605 27 C 4.966884 8.028012 10.984956 4.783212 6.665889 28 C 6.077045 9.995181 13.481953 7.370159 8.774985 29 C 6.285577 9.388984 12.192214 5.954586 7.826570 30 C 6.759460 10.295363 13.392632 7.158297 8.809830 31 C 8.183991 11.681746 14.639202 8.382559 10.049968 32 H 2.797389 2.360486 6.093244 3.311205 4.052525 33 H 3.241217 3.883500 7.410340 2.566106 2.075254 34 H 3.293691 2.292898 6.379515 3.357321 2.058593 35 H 4.400847 4.958011 6.931441 2.533733 5.181286 36 H 4.822376 3.916897 5.456271 3.126042 5.120310 37 H 3.893468 4.630878 7.088349 3.855179 5.911134 38 H 5.144981 4.566560 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781114 3.094369 5.749230 4.832964 2.128620 43 H 2.449356 6.825209 11.106873 6.073361 6.613656 44 H 7.958082 6.127101 6.627598 4.578432 3.128764 45 H 4.435177 8.713836 12.651423 6.959224 8.009397 46 H 4.893490 7.393828 10.047834 3.847192 5.988024 47 H 6.780615 10.862496 14.484504 8.413447 9.693088 48 H 7.109494 9.856978 12.293005 6.111563 8.124883 6 7 8 9 10 6 N 0.000000 7 N 5.117247 0.000000 8 N 6.985549 2.255300 0.000000 9 N 7.603008 10.709980 12.826126 0.000000 10 C 3.191376 2.945079 4.383167 10.308539 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572420 2.419651 3.596792 10.386218 1.549796 13 C 4.631539 3.311428 4.126004 11.733793 1.531782 14 C 3.005297 5.365029 6.865303 10.069511 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298463 12.859307 2.570148 17 C 5.440898 3.591817 4.417912 12.085275 2.544956 18 C 1.375836 5.982770 7.794068 6.859193 4.382546 19 C 6.832322 5.042351 4.745355 14.146971 3.860726 20 C 6.783246 4.579111 4.853188 13.434526 3.840059 21 C 6.065898 2.199277 1.324150 12.361938 3.507353 22 C 2.314976 6.420945 7.943363 7.767969 4.753127 23 C 7.360894 5.196004 4.986917 14.384489 4.326827 24 C 2.449016 6.709752 8.678913 5.391732 5.485053 25 C 6.431139 1.323528 1.353623 11.833945 4.039404 26 C 3.734808 7.910120 9.799647 4.832235 6.781904 27 C 2.828078 6.496620 8.632876 4.832435 5.530952 28 C 4.870238 8.772299 10.743636 3.509834 7.876985 29 C 4.212188 7.516876 9.686824 3.509829 6.824567 30 C 5.063535 8.599031 10.694595 2.592084 7.898129 31 C 6.457914 9.733773 11.846705 1.163544 9.214383 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999962 2.717626 4.209000 9.419725 2.165626 34 H 4.023510 3.298860 3.917513 11.049595 2.202773 35 H 2.764485 5.292403 7.051507 9.268917 2.819165 36 H 4.039538 5.460258 6.747597 11.021689 2.763189 37 H 3.252034 6.374522 7.830232 10.137581 3.497063 38 H 3.752558 1.945066 4.033507 9.616000 1.929756 39 H 5.199208 3.495494 4.751163 11.358109 2.709281 40 H 7.576731 5.867555 5.275042 15.005664 4.724237 41 H 7.518902 5.168298 5.456340 13.820845 4.711611 42 H 6.403640 3.227065 2.154215 12.974351 3.908378 43 H 3.358867 7.255826 8.682850 7.738118 5.766217 44 H 7.142474 2.102567 2.149697 12.020971 4.873413 45 H 4.093910 8.330791 10.071931 5.636192 7.082132 46 H 2.452411 5.729179 7.918441 5.653347 4.739149 47 H 5.836998 9.733490 11.646469 3.491131 8.862298 48 H 4.845973 7.645793 9.865015 3.491060 7.149330 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486853 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404546 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523855 3.402193 5.991628 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528359 6.982786 5.318050 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154006 6.680760 8.288422 6.583146 4.722123 27 C 5.200803 5.764139 6.971628 5.365775 4.115869 28 C 7.344292 7.807697 9.382832 7.655805 5.970289 29 C 6.562420 7.036347 8.237093 6.632486 5.501384 30 C 7.522430 7.965412 9.363143 7.679899 6.298551 31 C 8.895586 9.288178 10.656928 8.982960 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745509 1.088790 2.860912 4.219360 3.077379 35 H 2.164019 4.187899 3.522083 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746291 3.881243 2.131195 3.615208 4.907569 40 H 5.161664 5.049980 3.426969 5.635897 6.479563 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711728 6.238514 5.568646 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339664 6.867379 8.570082 6.883504 4.849146 46 H 4.547177 5.149586 6.111826 4.615945 3.709170 47 H 8.285591 8.719482 10.374908 8.627786 6.868245 48 H 7.027728 7.464105 8.476816 6.967856 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751773 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090195 6.840842 4.147681 4.709694 22 C 6.648724 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881130 7.709851 1.467735 9.232577 9.085672 25 C 4.603359 4.080350 7.279768 5.198593 4.728400 26 C 9.106824 9.076651 2.508191 10.473585 10.449517 27 C 8.053819 7.461040 2.478592 9.350846 8.835714 28 C 10.293231 10.057262 3.777471 11.649733 11.440155 29 C 9.370141 8.619757 3.758572 10.646897 9.980087 30 C 10.414486 9.856387 4.267150 11.731819 11.230967 31 C 11.754088 11.065237 5.695663 13.054481 12.426880 32 H 2.755097 3.857361 4.315327 3.989272 4.830682 33 H 4.123354 4.468656 3.613352 5.446781 5.718559 34 H 2.909060 4.160997 4.714485 4.188935 5.155748 35 H 4.550467 3.809567 4.075327 5.572137 4.968429 36 H 3.361560 2.986912 5.339842 4.148433 3.837467 37 H 4.552374 4.617142 4.323425 5.521533 5.573073 38 H 3.982394 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590965 7.110542 3.981130 5.089860 43 H 7.567557 8.279114 2.219712 8.922196 9.548595 44 H 5.484120 4.605309 7.995029 5.958821 5.139722 45 H 9.245920 9.484270 2.740925 10.618172 10.833800 46 H 7.275067 6.488347 2.666107 8.525875 7.851139 47 H 11.234539 11.094394 4.655269 12.600879 12.476671 48 H 9.697481 8.689223 4.628207 10.915645 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711901 8.835276 0.000000 24 C 7.860913 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229773 8.000711 0.000000 26 C 8.956961 3.029838 11.059243 1.403628 9.169881 27 C 7.984229 3.768230 9.670131 1.403630 7.769398 28 C 10.004155 4.411477 12.148411 2.425153 10.005274 29 C 9.140194 4.951302 10.892674 2.426029 8.734013 30 C 10.089592 5.212500 12.076070 2.799649 9.809693 31 C 11.325014 6.617337 13.335416 4.228188 10.895658 32 H 4.797987 4.233725 4.857402 5.688929 5.924692 33 H 3.247191 3.775442 6.101288 4.632147 3.889984 34 H 2.645731 4.498242 5.139478 5.982701 4.132621 35 H 6.304938 4.871675 5.719038 4.864289 6.452188 36 H 5.961841 5.803171 4.322750 6.375337 6.415584 37 H 6.876249 4.697687 5.948855 5.370260 7.496910 38 H 3.670967 5.579703 5.075817 5.536908 3.128997 39 H 4.553985 7.206642 3.374994 7.310131 4.102676 40 H 4.638242 8.531012 2.164101 9.965670 5.933374 41 H 5.519548 9.390194 2.146743 9.746187 5.203547 42 H 1.080768 6.923088 4.803484 8.248587 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443520 44 H 3.135220 8.478622 5.778384 8.579174 1.081219 45 H 9.135704 2.738508 11.322701 2.164574 9.573102 46 H 7.326354 4.029116 8.748947 2.148171 7.002335 47 H 10.886903 5.076503 13.148641 3.409850 10.947485 48 H 9.442681 5.892872 11.027645 3.411086 8.807724 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732454 4.912474 6.826561 6.151782 7.009402 34 H 7.025619 6.429322 8.245552 7.742239 8.564294 35 H 6.188032 4.660923 7.125909 5.841574 6.979952 36 H 7.661232 6.340441 8.715633 7.574495 8.680473 37 H 6.510341 5.573570 7.606838 6.817831 7.743609 38 H 6.875138 5.164589 7.722430 6.240693 7.449127 39 H 8.704196 6.881850 9.575605 7.946618 9.241727 40 H 11.150184 10.190969 12.375731 11.515066 12.545955 41 H 11.133135 9.364073 12.047986 10.426530 11.729436 42 H 9.279986 8.532244 10.409092 9.746139 10.623571 43 H 2.927461 4.311192 4.259347 5.312271 5.292578 44 H 9.751020 8.197510 10.478130 9.043653 10.156596 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324324 3.300742 0.000000 34 H 9.927273 2.577937 1.778457 0.000000 35 H 8.219188 3.061658 4.289982 4.727909 0.000000 36 H 9.955378 2.501115 4.743216 4.519873 1.775655 37 H 9.049442 2.483798 4.906070 4.855774 1.774296 38 H 8.614372 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310804 4.507702 4.621125 3.491361 40 H 13.895612 4.521078 6.125969 4.662368 6.452096 41 H 12.859539 5.808994 6.569866 6.159165 5.525977 42 H 11.906804 4.727139 3.640897 2.544183 6.712129 43 H 6.626586 5.172264 4.590861 5.263722 5.934398 44 H 11.148251 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842583 5.943776 7.048326 6.647924 46 H 4.597579 5.563234 4.414547 5.917193 3.817522 47 H 2.673750 8.957178 7.721309 9.091384 8.142049 48 H 2.673390 8.041718 6.638615 8.268478 6.066454 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134731 4.672887 2.394300 0.000000 40 H 4.960388 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195809 7.016225 4.496618 5.224573 4.234971 43 H 6.849166 5.674820 6.556671 8.261325 9.376364 44 H 7.091789 8.242652 3.647722 4.459277 6.724884 45 H 7.970256 6.712410 7.409659 9.223319 11.207299 46 H 5.513786 4.974150 4.243866 5.854389 9.416671 47 H 9.700537 8.515493 8.757880 10.637967 13.290572 48 H 7.821982 7.237336 6.325789 7.910761 11.840344 41 42 43 44 45 41 H 0.000000 42 H 5.989450 0.000000 43 H 10.433085 7.587725 0.000000 44 H 5.408655 4.166922 9.274819 0.000000 45 H 11.589753 9.338253 2.281052 10.236606 0.000000 46 H 8.334831 7.936977 4.777704 7.401927 4.298911 47 H 13.105122 11.247255 4.716002 11.429504 2.459395 48 H 10.352026 10.137685 6.332126 8.997066 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353423876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810854691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000001739 -0.000001432 2 9 0.000000880 -0.000001233 0.000001166 3 9 -0.000000654 0.000000886 0.000002725 4 8 -0.000000574 0.000000761 0.000000556 5 7 0.000000199 -0.000000538 0.000002493 6 7 0.000000145 -0.000000138 -0.000001483 7 7 -0.000000121 0.000000175 0.000002606 8 7 0.000000276 -0.000000564 0.000004203 9 7 -0.000000915 0.000001229 -0.000003395 10 6 -0.000000057 -0.000000009 0.000000631 11 6 0.000000123 -0.000000200 -0.000000657 12 6 0.000000528 -0.000000766 0.000001196 13 6 -0.000000183 0.000000266 0.000001148 14 6 -0.000000373 0.000000567 -0.000001278 15 6 0.000000475 -0.000000631 -0.000001077 16 6 0.000000154 -0.000000340 0.000001141 17 6 -0.000000775 0.000001106 0.000001578 18 6 0.000000502 -0.000000702 -0.000001898 19 6 0.000000099 -0.000000173 0.000001858 20 6 -0.000001026 0.000001328 0.000002042 21 6 0.000000646 -0.000000920 0.000003176 22 6 0.000001129 -0.000001605 -0.000001830 23 6 -0.000000539 0.000000665 0.000002287 24 6 0.000000342 -0.000000274 -0.000002221 25 6 -0.000000239 0.000000256 0.000003711 26 6 0.000000542 -0.000000782 -0.000002833 27 6 -0.000000431 0.000000579 -0.000001899 28 6 0.000000299 -0.000000421 -0.000003025 29 6 -0.000000745 0.000001007 -0.000002297 30 6 -0.000000409 0.000000491 -0.000002819 31 6 -0.000000306 0.000001005 -0.000003312 32 1 0.000000555 -0.000000745 -0.000000571 33 1 0.000000569 -0.000000803 0.000000893 34 1 0.000000961 -0.000001352 0.000001102 35 1 -0.000000752 0.000001070 -0.000001309 36 1 -0.000000571 0.000000844 -0.000000888 37 1 -0.000000218 0.000000357 -0.000002094 38 1 -0.000000604 0.000000833 0.000001305 39 1 -0.000001183 0.000001611 0.000001351 40 1 0.000000474 -0.000000688 0.000002013 41 1 -0.000001484 0.000002009 0.000002280 42 1 0.000001063 -0.000001499 0.000003071 43 1 0.000001561 -0.000002119 -0.000002254 44 1 -0.000000593 0.000000729 0.000004248 45 1 0.000001090 -0.000001447 -0.000003098 46 1 -0.000000653 0.000000963 -0.000001456 47 1 0.000000630 -0.000000742 -0.000003629 48 1 -0.000001141 0.000001693 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000035 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= 1.41D-11 DEPred=-3.10D-12 R=-4.55D+00 Trust test=-4.55D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00249 0.00297 0.00331 0.00619 Eigenvalues --- 0.00665 0.01013 0.01262 0.01506 0.01547 Eigenvalues --- 0.01817 0.01902 0.01942 0.02046 0.02064 Eigenvalues --- 0.02123 0.02130 0.02165 0.02175 0.02179 Eigenvalues --- 0.02188 0.02197 0.02202 0.02222 0.02228 Eigenvalues --- 0.02245 0.02257 0.02269 0.02321 0.02441 Eigenvalues --- 0.02475 0.02511 0.02757 0.03573 0.04058 Eigenvalues --- 0.04946 0.05110 0.05423 0.05616 0.05665 Eigenvalues --- 0.05683 0.05949 0.06597 0.06705 0.06992 Eigenvalues --- 0.07854 0.08524 0.08774 0.09213 0.12686 Eigenvalues --- 0.14007 0.14920 0.15538 0.15963 0.15987 Eigenvalues --- 0.16001 0.16003 0.16011 0.16012 0.16022 Eigenvalues --- 0.16052 0.16106 0.16182 0.16372 0.17292 Eigenvalues --- 0.17919 0.19673 0.21194 0.21963 0.22142 Eigenvalues --- 0.22527 0.22772 0.23023 0.23876 0.24182 Eigenvalues --- 0.24549 0.24749 0.24966 0.25024 0.25236 Eigenvalues --- 0.25364 0.25811 0.25907 0.26452 0.27898 Eigenvalues --- 0.28364 0.29099 0.30669 0.32206 0.32251 Eigenvalues --- 0.33031 0.33704 0.34211 0.34453 0.34470 Eigenvalues --- 0.34611 0.34642 0.34903 0.35152 0.35342 Eigenvalues --- 0.35367 0.35419 0.35489 0.35560 0.35601 Eigenvalues --- 0.35719 0.35935 0.36025 0.36172 0.36244 Eigenvalues --- 0.37486 0.40873 0.41753 0.42255 0.42412 Eigenvalues --- 0.43295 0.44844 0.45305 0.45655 0.46220 Eigenvalues --- 0.46571 0.46692 0.47259 0.47484 0.47748 Eigenvalues --- 0.49147 0.49408 0.49913 0.50233 0.52516 Eigenvalues --- 0.53046 0.54018 0.55215 0.56548 0.61346 Eigenvalues --- 0.63502 0.67096 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.15029572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53433459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76866 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 1.06849 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0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.480475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632388 2.627218 2 9 0 -3.562712 -1.019376 1.751035 3 9 0 -6.953513 -0.906458 -1.481371 4 8 0 -0.769921 0.276112 -1.203132 5 7 0 -2.139440 1.986227 0.764300 6 7 0 1.556493 -1.068168 0.257568 7 7 0 -1.855708 2.696808 -0.348961 8 7 0 -3.727001 3.486216 0.631589 9 7 0 8.614118 0.926886 -1.746289 10 6 0 -1.497959 -0.215967 -0.101470 11 6 0 -0.872974 -1.582256 0.305330 12 6 0 -1.382463 0.793794 1.068534 13 6 0 -2.971775 -0.418666 -0.466348 14 6 0 -0.802249 -2.536031 -0.888543 15 6 0 0.489478 -1.405538 0.914394 16 6 0 -3.934363 -0.804105 0.467470 17 6 0 -3.417757 -0.207632 -1.772130 18 6 0 2.656130 -0.963923 1.077846 19 6 0 -5.274465 -0.974706 0.158366 20 6 0 -4.752265 -0.367614 -2.134337 21 6 0 -3.261625 2.458905 1.325441 22 6 0 2.412123 -1.233198 2.402277 23 6 0 -5.660253 -0.748763 -1.156393 24 6 0 3.943306 -0.572075 0.491434 25 6 0 -2.836568 3.584766 -0.383159 26 6 0 5.139770 -0.644791 1.221746 27 6 0 3.983316 -0.109669 -0.833239 28 6 0 6.342745 -0.258809 0.652445 29 6 0 5.180894 0.277472 -1.414415 30 6 0 6.368255 0.205846 -0.671533 31 6 0 7.606029 0.603066 -1.263866 32 1 0 -1.530805 -2.008694 1.069486 33 1 0 -0.332048 1.063928 1.199474 34 1 0 -1.766352 0.383450 2.001117 35 1 0 -0.133951 -2.135078 -1.652017 36 1 0 -1.794050 -2.674809 -1.326882 37 1 0 -0.424299 -3.510987 -0.570029 38 1 0 -0.985775 1.225698 -1.277579 39 1 0 -2.686401 0.084247 -2.517599 40 1 0 -5.988678 -1.270765 0.917970 41 1 0 -5.088647 -0.201839 -3.152050 42 1 0 -3.687822 2.036053 2.224113 43 1 0 3.095439 -1.208820 3.239824 44 1 0 -2.900908 4.328213 -1.165578 45 1 0 5.137323 -1.016814 2.241266 46 1 0 3.057940 -0.056464 -1.396664 47 1 0 7.264301 -0.319401 1.222339 48 1 0 5.204622 0.636936 -2.438222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545428 4.266741 6.301802 0.000000 5 N 4.998354 3.468861 6.048633 2.944633 0.000000 6 N 2.562168 5.332831 8.687362 3.058257 4.821413 7 N 5.869607 4.597159 6.344564 2.787169 1.350844 8 N 7.094668 4.645482 5.845560 4.734479 2.188133 9 N 9.345172 12.817738 15.677451 9.422245 11.093434 10 C 3.815714 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593723 2.916655 6.358417 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423577 2.826798 14 C 3.952747 4.109474 6.391010 2.829869 4.997078 15 C 1.749150 4.155639 7.834979 2.982943 4.293927 16 C 5.235166 1.353516 3.594958 3.737843 3.331037 17 C 6.233384 3.618374 3.615863 2.751146 3.588954 18 C 2.536709 6.255418 9.944754 4.298648 5.639077 19 C 6.554954 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140120 4.557359 21 C 5.884161 3.517133 5.730087 4.167356 1.340747 22 C 1.712500 6.014025 10.144192 5.040079 5.810714 23 C 7.506172 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079910 6.604481 25 C 7.016495 5.126421 6.190831 3.986299 2.087577 26 C 4.702662 8.726606 12.394467 6.453878 7.753607 27 C 4.966882 8.027988 10.984953 4.783190 6.665813 28 C 6.077045 9.995171 13.481954 7.370164 8.774974 29 C 6.285574 9.388959 12.192211 5.954565 7.826490 30 C 6.759458 10.295345 13.392631 7.158288 8.809782 31 C 8.183989 11.681726 14.639202 8.382549 10.049914 32 H 2.797386 2.360489 6.093238 3.311205 4.052526 33 H 3.241241 3.883499 7.410340 2.566106 2.075254 34 H 3.293702 2.292896 6.379516 3.357322 2.058593 35 H 4.400839 4.958020 6.931454 2.533731 5.181286 36 H 4.822369 3.916912 5.456280 3.126034 5.120311 37 H 3.893452 4.630886 7.088353 3.855178 5.911134 38 H 5.145000 4.566559 6.340466 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331852 3.832435 40 H 6.973147 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368729 42 H 5.781126 3.094366 5.749236 4.832965 2.128620 43 H 2.449357 6.825201 11.106870 6.073376 6.613661 44 H 7.958103 6.127098 6.627602 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959243 8.009429 46 H 4.893487 7.393797 10.047828 3.847152 5.987914 47 H 6.780615 10.862491 14.484506 8.413458 9.693094 48 H 7.109491 9.856947 12.293002 6.111531 8.124776 6 7 8 9 10 6 N 0.000000 7 N 5.117229 0.000000 8 N 6.985528 2.255300 0.000000 9 N 7.603009 10.709921 12.826055 0.000000 10 C 3.191368 2.945079 4.383168 10.308522 0.000000 11 C 2.483722 4.438947 5.825918 10.025460 1.556547 12 C 3.572399 2.419651 3.596792 10.386173 1.549796 13 C 4.631535 3.311429 4.126007 11.733783 1.531782 14 C 3.005305 5.365028 6.865307 10.069532 2.546801 15 C 1.297598 4.891340 6.464359 8.861671 2.529222 16 C 5.501208 4.152560 4.298464 12.859293 2.570149 17 C 5.440897 3.591821 4.417919 12.085273 2.544956 18 C 1.375836 5.982760 7.794052 6.859192 4.382542 19 C 6.832318 5.042350 4.745357 14.146961 3.860726 20 C 6.783245 4.579115 4.853197 13.434527 3.840059 21 C 6.065876 2.199277 1.324150 12.361872 3.507354 22 C 2.314976 6.420953 7.943365 7.767966 4.753131 23 C 7.360892 5.196005 4.986923 14.384486 4.326827 24 C 2.449016 6.709726 8.678881 5.391732 5.485044 25 C 6.431121 1.323528 1.353623 11.833878 4.039405 26 C 3.734804 7.910128 9.799649 4.832235 6.781905 27 C 2.828083 6.496541 8.632792 4.832435 5.530928 28 C 4.870235 8.772292 10.743622 3.509834 7.876983 29 C 4.212192 7.516791 9.686731 3.509830 6.824543 30 C 5.063536 8.598984 10.694538 2.592084 7.898115 31 C 6.457915 9.733719 11.846640 1.163544 9.214368 32 H 3.327944 4.925373 5.933723 10.930036 2.141516 33 H 2.999934 2.717626 4.208999 9.419671 2.165626 34 H 4.023488 3.298860 3.917513 11.049549 2.202773 35 H 2.764491 5.292402 7.051511 9.268938 2.819166 36 H 4.039544 5.460256 6.747602 11.021709 2.763188 37 H 3.252049 6.374521 7.830235 10.137617 3.497063 38 H 3.752549 1.945065 4.033507 9.615973 1.929757 39 H 5.199208 3.495499 4.751171 11.358111 2.709281 40 H 7.576727 5.867554 5.275042 15.005652 4.724237 41 H 7.518903 5.168303 5.456350 13.820852 4.711611 42 H 6.403618 3.227065 2.154215 12.974285 3.908380 43 H 3.358867 7.255837 8.682853 7.738112 5.766222 44 H 7.142457 2.102567 2.149698 12.020901 4.873414 45 H 4.093902 8.330831 10.071969 5.636193 7.082141 46 H 2.452421 5.729059 7.918321 5.653347 4.739111 47 H 5.836995 9.733503 11.646477 3.491131 8.862301 48 H 4.845979 7.645675 9.864889 3.491060 7.149297 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827333 4.486851 17 C 3.561089 3.635196 1.395888 3.611517 4.890693 18 C 3.665199 4.404531 5.861327 4.277685 2.217232 19 C 4.445655 4.370776 2.449864 4.851235 5.829257 20 C 4.740911 4.791953 2.440275 4.675111 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401264 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183269 6.522171 24 C 4.924596 5.528333 6.982780 5.318059 3.578056 25 C 5.570263 3.465740 4.006578 6.469778 6.135908 26 C 6.154002 6.680758 8.288423 6.583137 4.722120 27 C 5.200808 5.764076 6.971612 5.365811 4.115872 28 C 7.344290 7.807685 9.382831 7.655802 5.970287 29 C 6.562425 7.036284 8.237078 6.632521 5.501387 30 C 7.522431 7.965372 9.363134 7.679916 6.298551 31 C 8.895588 9.288136 10.656918 8.982980 7.708735 32 H 1.094772 2.806412 2.638819 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745508 1.088790 2.860912 4.219360 3.077371 35 H 2.164018 4.187896 3.522091 1.090998 2.739956 36 H 2.169371 4.235402 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418294 2.703002 3.786243 3.728877 39 H 3.746289 3.881245 2.131195 3.615205 4.907570 40 H 5.161665 5.049979 3.426969 5.635906 6.479559 41 H 5.624138 5.704421 3.426537 5.380067 7.007164 42 H 4.969633 2.862385 3.711731 6.238518 5.568640 43 H 4.949647 5.364381 7.153401 5.830684 3.498193 44 H 6.419481 4.448488 4.798625 7.183242 6.978317 45 H 6.339656 6.867402 8.570088 6.883475 4.849139 46 H 4.547186 5.149497 6.111803 4.616004 3.709175 47 H 8.285587 8.719484 10.374910 8.627775 6.868242 48 H 7.027735 7.464023 8.476795 6.967907 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620626 6.751773 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440338 4.090201 6.840825 4.147683 4.709701 22 C 6.648721 7.243271 1.373378 8.011592 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881122 7.709851 1.467735 9.232571 9.085672 25 C 4.603359 4.080356 7.279756 5.198594 4.728406 26 C 9.106822 9.076656 2.508191 10.473582 10.449521 27 C 8.053802 7.461032 2.478592 9.350834 8.835710 28 C 10.293226 10.057265 3.777470 11.649729 11.440159 29 C 9.370123 8.619750 3.758571 10.646884 9.980084 30 C 10.414474 9.856385 4.267149 11.731811 11.230968 31 C 11.754076 11.065235 5.695662 13.054472 12.426882 32 H 2.755095 3.857356 4.315326 3.989268 4.830676 33 H 4.123354 4.468657 3.613334 5.446781 5.718560 34 H 2.909061 4.160999 4.714466 4.188935 5.155750 35 H 4.550477 3.809575 4.075329 5.572148 4.968439 36 H 3.361572 2.986910 5.339845 4.148446 3.837469 37 H 4.552379 4.617141 4.323432 5.521539 5.573073 38 H 3.982394 2.865930 4.858594 5.029571 4.178412 39 H 3.355177 1.084344 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651729 1.083858 3.414817 41 H 3.846559 2.167045 8.857447 3.404513 1.084608 42 H 3.348593 4.590971 7.110521 3.981133 5.089866 43 H 7.567553 8.279118 2.219711 8.922191 9.548597 44 H 5.484120 4.605315 7.995019 5.958822 5.139729 45 H 9.245922 9.484277 2.740923 10.618172 10.833804 46 H 7.275043 6.488334 2.666108 8.525858 7.851132 47 H 11.234538 11.094400 4.655269 12.600878 12.476677 48 H 9.697458 8.689212 4.628206 10.915628 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711906 8.835274 0.000000 24 C 7.860880 2.536321 9.745507 0.000000 25 C 2.089868 7.649849 5.229777 8.000684 0.000000 26 C 8.956959 3.029840 11.059243 1.403627 9.169888 27 C 7.984149 3.768226 9.670124 1.403630 7.769314 28 C 10.004140 4.411477 12.148412 2.425153 10.005265 29 C 9.140109 4.951298 10.892668 2.426028 8.733922 30 C 10.089538 5.212498 12.076067 2.799648 9.809640 31 C 11.324953 6.617335 13.335413 4.228188 10.895597 32 H 4.797988 4.233723 4.857397 5.688929 5.924693 33 H 3.247191 3.775447 6.101289 4.632114 3.889984 34 H 2.645731 4.498237 5.139479 5.982672 4.132622 35 H 6.304940 4.871671 5.719049 4.864297 6.452190 36 H 5.961846 5.803168 4.322759 6.375344 6.415585 37 H 6.876251 4.697682 5.948859 5.370278 7.496911 38 H 3.670967 5.579715 5.075818 5.536898 3.128997 39 H 4.553991 7.206649 3.374994 7.310134 4.102684 40 H 4.638242 8.531005 2.164101 9.965662 5.933373 41 H 5.519556 9.390197 2.146743 9.746190 5.203556 42 H 1.080768 6.923083 4.803489 8.248553 3.149764 43 H 7.584810 1.081203 9.808187 2.945840 8.443529 44 H 3.135220 8.478631 5.778388 8.579148 1.081219 45 H 9.135736 2.738514 11.322702 2.164574 9.573144 46 H 7.326242 4.029111 8.748937 2.148172 7.002212 47 H 10.886907 5.076505 13.148644 3.409850 10.947498 48 H 9.442567 5.892867 11.027637 3.411086 8.807595 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810286 6.134508 8.076435 7.512871 8.386328 33 H 5.732452 4.912395 6.826546 6.151704 7.009354 34 H 7.025611 6.429263 8.245536 7.742178 8.564253 35 H 6.188021 4.660962 7.125904 5.841612 6.979969 36 H 7.661223 6.340472 8.715630 7.574528 8.680489 37 H 6.510330 5.573627 7.606838 6.817888 7.743639 38 H 6.875148 5.164544 7.722432 6.240647 7.449105 39 H 8.704203 6.881846 9.575611 7.946615 9.241729 40 H 11.150179 10.190954 12.375724 11.515051 12.545944 41 H 11.133140 9.364075 12.047993 10.426533 11.729441 42 H 9.279981 8.532168 10.409073 9.746057 10.623517 43 H 2.927465 4.311183 4.259348 5.312262 5.292572 44 H 9.751030 8.197426 10.478125 9.043559 10.156544 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324272 3.300745 0.000000 34 H 9.927229 2.577939 1.778457 0.000000 35 H 8.219208 3.061658 4.289974 4.727906 0.000000 36 H 9.955396 2.501117 4.743214 4.519877 1.775655 37 H 9.049476 2.483797 4.906067 4.855773 1.774296 38 H 8.614346 4.033245 2.566967 3.473979 3.487208 39 H 10.381480 4.310799 4.507703 4.621126 3.491366 40 H 13.895601 4.521076 6.125969 4.662368 6.452108 41 H 12.859546 5.808987 6.569868 6.159167 5.525986 42 H 11.906743 4.727141 3.640897 2.544184 6.712132 43 H 6.626581 5.172263 4.590869 5.263718 5.934393 44 H 11.148189 6.857776 4.779966 5.184239 7.047468 45 H 4.583063 6.842574 5.943806 7.048342 6.647894 46 H 4.597579 5.563243 4.414434 5.917113 3.817592 47 H 2.673750 8.957174 7.721311 9.091380 8.142035 48 H 2.673390 8.041726 6.638515 8.268402 6.066510 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134723 4.672884 2.394303 0.000000 40 H 4.960404 6.180215 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731285 2.501032 4.303223 42 H 6.195818 7.016228 4.496618 5.224579 4.234972 43 H 6.849163 5.674814 6.556685 8.261333 9.376355 44 H 7.091789 8.242653 3.647722 4.459285 6.724883 45 H 7.970229 6.712370 7.409687 9.223328 11.207297 46 H 5.513837 4.974238 4.243790 5.854378 9.416653 47 H 9.700526 8.515479 8.757893 10.637976 13.290568 48 H 7.822029 7.237414 6.325722 7.910753 11.840326 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433089 7.587721 0.000000 44 H 5.408664 4.166922 9.274831 0.000000 45 H 11.589758 9.338280 2.281068 10.236652 0.000000 46 H 8.334830 7.936873 4.777693 7.401801 4.298911 47 H 13.105130 11.247254 4.716007 11.429521 2.459397 48 H 10.352028 10.137577 6.332115 8.996931 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1360046209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0817476983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001203 -0.000001738 -0.000001349 2 9 0.000000825 -0.000001212 0.000000903 3 9 -0.000000633 0.000000882 0.000002736 4 8 -0.000000496 0.000000774 0.000000680 5 7 0.000000634 -0.000000629 0.000002111 6 7 0.000000114 -0.000000170 -0.000001270 7 7 -0.000000328 0.000000205 0.000002758 8 7 0.000000206 -0.000000451 0.000003972 9 7 -0.000000725 0.000001277 -0.000003495 10 6 0.000000052 0.000000156 0.000000480 11 6 0.000000229 -0.000000263 -0.000000532 12 6 0.000000485 -0.000000691 0.000001267 13 6 -0.000000248 0.000000234 0.000001217 14 6 -0.000000385 0.000000556 -0.000001304 15 6 0.000000486 -0.000000617 -0.000001262 16 6 0.000000303 -0.000000406 0.000001634 17 6 -0.000000962 0.000001119 0.000001333 18 6 0.000000558 -0.000000716 -0.000001850 19 6 0.000000188 -0.000000209 0.000002020 20 6 -0.000000888 0.000001374 0.000002027 21 6 0.000000477 -0.000000818 0.000003245 22 6 0.000001230 -0.000001532 -0.000002119 23 6 -0.000000676 0.000000699 0.000001989 24 6 0.000000133 -0.000000309 -0.000002173 25 6 -0.000000114 0.000000164 0.000003847 26 6 0.000000648 -0.000000732 -0.000002813 27 6 -0.000000313 0.000000603 -0.000002051 28 6 0.000000359 -0.000000337 -0.000003177 29 6 -0.000000665 0.000000953 -0.000002204 30 6 -0.000000239 0.000000535 -0.000002904 31 6 -0.000000872 0.000000824 -0.000003016 32 1 0.000000529 -0.000000740 -0.000000596 33 1 0.000000554 -0.000000836 0.000000888 34 1 0.000000947 -0.000001381 0.000001131 35 1 -0.000000734 0.000001083 -0.000001337 36 1 -0.000000602 0.000000847 -0.000000891 37 1 -0.000000224 0.000000369 -0.000002086 38 1 -0.000000644 0.000000799 0.000001300 39 1 -0.000001188 0.000001621 0.000001368 40 1 0.000000418 -0.000000712 0.000002038 41 1 -0.000001482 0.000002006 0.000002335 42 1 0.000001009 -0.000001589 0.000003207 43 1 0.000001554 -0.000002135 -0.000002204 44 1 -0.000000598 0.000000697 0.000004297 45 1 0.000001092 -0.000001404 -0.000003078 46 1 -0.000000627 0.000000930 -0.000001440 47 1 0.000000565 -0.000000722 -0.000003622 48 1 -0.000001156 0.000001644 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004297 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000048 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= -3.18D-12 DEPred=-1.48D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00199 0.00326 0.00376 0.00604 Eigenvalues --- 0.00670 0.01020 0.01233 0.01499 0.01548 Eigenvalues --- 0.01820 0.01905 0.01939 0.02044 0.02064 Eigenvalues --- 0.02123 0.02130 0.02166 0.02172 0.02176 Eigenvalues --- 0.02188 0.02197 0.02201 0.02222 0.02228 Eigenvalues --- 0.02245 0.02257 0.02270 0.02319 0.02446 Eigenvalues --- 0.02478 0.02510 0.02747 0.03510 0.04070 Eigenvalues --- 0.04947 0.05168 0.05411 0.05619 0.05666 Eigenvalues --- 0.05683 0.05944 0.06618 0.06711 0.07004 Eigenvalues --- 0.07886 0.08510 0.08778 0.09220 0.12745 Eigenvalues --- 0.14249 0.14936 0.15542 0.15966 0.15985 Eigenvalues --- 0.16001 0.16002 0.16010 0.16012 0.16015 Eigenvalues --- 0.16041 0.16102 0.16173 0.16387 0.17279 Eigenvalues --- 0.17930 0.19818 0.21051 0.22041 0.22170 Eigenvalues --- 0.22493 0.22777 0.23217 0.23966 0.24207 Eigenvalues --- 0.24621 0.24760 0.24974 0.25028 0.25187 Eigenvalues --- 0.25374 0.25814 0.25925 0.26474 0.27912 Eigenvalues --- 0.28548 0.29067 0.30714 0.32149 0.32283 Eigenvalues --- 0.33106 0.33698 0.34246 0.34452 0.34469 Eigenvalues --- 0.34618 0.34633 0.34901 0.35189 0.35340 Eigenvalues --- 0.35368 0.35427 0.35482 0.35561 0.35581 Eigenvalues --- 0.35718 0.35915 0.36043 0.36153 0.36274 Eigenvalues --- 0.37502 0.40945 0.41826 0.42352 0.42729 Eigenvalues --- 0.43284 0.44757 0.45322 0.45687 0.46132 Eigenvalues --- 0.46569 0.46808 0.47310 0.47475 0.47757 Eigenvalues --- 0.49340 0.49408 0.49857 0.50219 0.52474 Eigenvalues --- 0.53215 0.54092 0.55458 0.56612 0.61457 Eigenvalues --- 0.63432 0.67359 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.66960584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44602 0.55398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 -0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.668506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632375 2.627217 2 9 0 -3.562716 -1.019388 1.751028 3 9 0 -6.953507 -0.906461 -1.481387 4 8 0 -0.769919 0.276128 -1.203122 5 7 0 -2.139452 1.986225 0.764316 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855720 2.696814 -0.348940 8 7 0 -3.727019 3.486208 0.631609 9 7 0 8.614127 0.926854 -1.746303 10 6 0 -1.497959 -0.215960 -0.101466 11 6 0 -0.872971 -1.582250 0.305328 12 6 0 -1.382471 0.793794 1.068545 13 6 0 -2.971774 -0.418662 -0.466349 14 6 0 -0.802243 -2.536018 -0.888551 15 6 0 0.489480 -1.405532 0.914392 16 6 0 -3.934363 -0.804111 0.467463 17 6 0 -3.417754 -0.207621 -1.772131 18 6 0 2.656132 -0.963918 1.077845 19 6 0 -5.274464 -0.974714 0.158355 20 6 0 -4.752260 -0.367605 -2.134343 21 6 0 -3.261641 2.458895 1.325456 22 6 0 2.412124 -1.233187 2.402277 23 6 0 -5.660249 -0.748764 -1.156404 24 6 0 3.943310 -0.572075 0.491431 25 6 0 -2.836585 3.584768 -0.383136 26 6 0 5.139768 -0.644756 1.221756 27 6 0 3.983327 -0.109711 -0.833256 28 6 0 6.342744 -0.258783 0.652452 29 6 0 5.180906 0.277421 -1.414435 30 6 0 6.368262 0.205830 -0.671541 31 6 0 7.606037 0.603041 -1.263876 32 1 0 -1.530802 -2.008694 1.069481 33 1 0 -0.332058 1.063931 1.199490 34 1 0 -1.766361 0.383443 2.001124 35 1 0 -0.133947 -2.135060 -1.652022 36 1 0 -1.794044 -2.674797 -1.326890 37 1 0 -0.424291 -3.510975 -0.570041 38 1 0 -0.985778 1.225713 -1.277565 39 1 0 -2.686396 0.084265 -2.517597 40 1 0 -5.988678 -1.270780 0.917955 41 1 0 -5.088639 -0.201825 -3.152056 42 1 0 -3.687838 2.036036 2.224125 43 1 0 3.095439 -1.208808 3.239825 44 1 0 -2.900925 4.328219 -1.165551 45 1 0 5.137316 -1.016743 2.241289 46 1 0 3.057954 -0.056533 -1.396690 47 1 0 7.264297 -0.319347 1.222356 48 1 0 5.204640 0.636852 -2.438253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545420 4.266741 6.301802 0.000000 5 N 4.998345 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332836 8.687363 3.058258 4.821424 7 N 5.869597 4.597158 6.344561 2.787169 1.350844 8 N 7.094659 4.645481 5.845555 4.734479 2.188133 9 N 9.345173 12.817748 15.677451 9.422251 11.093464 10 C 3.815709 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593713 2.916656 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952752 4.109471 6.391006 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331036 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255424 9.944755 4.298645 5.639085 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884152 3.517132 5.730085 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040072 5.810712 23 C 7.506173 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624113 11.079010 5.079910 6.604496 25 C 7.016484 5.126420 6.190828 3.986299 2.087577 26 C 4.702662 8.726609 12.394466 6.453873 7.753604 27 C 4.966883 8.028001 10.984955 4.783202 6.665854 28 C 6.077045 9.995175 13.481953 7.370161 8.774978 29 C 6.285576 9.388972 12.192213 5.954576 7.826533 30 C 6.759459 10.295354 13.392632 7.158293 8.809807 31 C 8.183990 11.681736 14.639202 8.382554 10.049942 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241229 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292896 6.379516 3.357321 2.058593 35 H 4.400843 4.958017 6.931448 2.533732 5.181287 36 H 4.822373 3.916906 5.456275 3.126037 5.120310 37 H 3.893460 4.630882 7.088350 3.855179 5.911133 38 H 5.144991 4.566559 6.340465 0.976652 2.465486 39 H 6.427116 4.495236 4.501501 2.331853 3.832434 40 H 6.973150 2.577306 2.611602 5.841861 5.044624 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781118 3.094365 5.749235 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073369 6.613658 44 H 7.958093 6.127096 6.627598 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959232 8.009409 46 H 4.893489 7.393814 10.047832 3.847174 5.987975 47 H 6.780615 10.862493 14.484505 8.413451 9.693088 48 H 7.109493 9.856963 12.293004 6.111548 8.124835 6 7 8 9 10 6 N 0.000000 7 N 5.117239 0.000000 8 N 6.985539 2.255300 0.000000 9 N 7.603009 10.709953 12.826093 0.000000 10 C 3.191372 2.945079 4.383167 10.308531 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572409 2.419651 3.596792 10.386195 1.549796 13 C 4.631537 3.311427 4.126005 11.733788 1.531782 14 C 3.005301 5.365028 6.865305 10.069521 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529222 16 C 5.501210 4.152559 4.298462 12.859300 2.570149 17 C 5.440898 3.591819 4.417917 12.085274 2.544956 18 C 1.375836 5.982766 7.794060 6.859192 4.382544 19 C 6.832320 5.042348 4.745354 14.146966 3.860726 20 C 6.783245 4.579112 4.853193 13.434526 3.840059 21 C 6.065887 2.199277 1.324150 12.361906 3.507354 22 C 2.314976 6.420950 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986919 14.384488 4.326827 24 C 2.449016 6.709740 8.678898 5.391732 5.485049 25 C 6.431131 1.323528 1.353623 11.833914 4.039404 26 C 3.734806 7.910123 9.799646 4.832235 6.781904 27 C 2.828080 6.496585 8.632839 4.832435 5.530941 28 C 4.870237 8.772295 10.743627 3.509834 7.876983 29 C 4.212189 7.516838 9.686782 3.509829 6.824556 30 C 5.063536 8.599009 10.694568 2.592084 7.898122 31 C 6.457915 9.733748 11.846674 1.163544 9.214375 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999948 2.717626 4.209000 9.419698 2.165626 34 H 4.023498 3.298860 3.917513 11.049571 2.202773 35 H 2.764488 5.292403 7.051510 9.268926 2.819166 36 H 4.039541 5.460256 6.747599 11.021698 2.763188 37 H 3.252042 6.374521 7.830233 10.137599 3.497063 38 H 3.752554 1.945066 4.033508 9.615987 1.929756 39 H 5.199207 3.495497 4.751169 11.358110 2.709281 40 H 7.576729 5.867552 5.275039 15.005658 4.724238 41 H 7.518902 5.168300 5.456347 13.820849 4.711611 42 H 6.403629 3.227065 2.154215 12.974318 3.908379 43 H 3.358867 7.255832 8.682851 7.738116 5.766219 44 H 7.142467 2.102567 2.149697 12.020940 4.873413 45 H 4.093907 8.330808 10.071945 5.636192 7.082135 46 H 2.452415 5.729127 7.918388 5.653347 4.739132 47 H 5.836997 9.733494 11.646470 3.491131 8.862298 48 H 4.845975 7.645741 9.864959 3.491060 7.149314 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827329 4.486852 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665200 4.404538 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851231 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803879 2.523855 3.402194 5.991630 5.401266 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528346 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154004 6.680757 8.288422 6.583143 4.722121 27 C 5.200805 5.764110 6.971621 5.365791 4.115870 28 C 7.344291 7.807689 9.382831 7.655805 5.970289 29 C 6.562422 7.036317 8.237086 6.632502 5.501385 30 C 7.522430 7.965392 9.363138 7.679907 6.298551 31 C 8.895587 9.288157 10.656923 8.982970 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618101 34 H 2.745508 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187898 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786244 3.728876 39 H 3.746289 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568643 43 H 4.949647 5.364378 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339661 6.867387 8.570084 6.883492 4.849143 46 H 4.547181 5.149545 6.111816 4.615970 3.709172 47 H 8.285589 8.719480 10.374908 8.627782 6.868244 48 H 7.027731 7.464067 8.476806 6.967878 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090199 6.840833 4.147681 4.709699 22 C 6.648722 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603357 4.080353 7.279763 5.198591 4.728403 26 C 9.106822 9.076653 2.508191 10.473583 10.449519 27 C 8.053811 7.461036 2.478592 9.350841 8.835712 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370133 8.619754 3.758572 10.646891 9.980086 30 C 10.414480 9.856386 4.267149 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054477 12.426881 32 H 2.755096 3.857358 4.315327 3.989270 4.830678 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909061 4.160999 4.714475 4.188935 5.155750 35 H 4.550473 3.809571 4.075327 5.572144 4.968435 36 H 3.361567 2.986909 5.339844 4.148440 3.837467 37 H 4.552376 4.617140 4.323429 5.521536 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355177 1.084343 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590970 7.110531 3.981131 5.089865 43 H 7.567555 8.279116 2.219712 8.922194 9.548596 44 H 5.484117 4.605312 7.995025 5.958818 5.139724 45 H 9.245920 9.484273 2.740924 10.618171 10.833801 46 H 7.275056 6.488342 2.666107 8.525868 7.851136 47 H 11.234538 11.094396 4.655269 12.600878 12.476674 48 H 9.697470 8.689218 4.628207 10.915637 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860897 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229773 8.000699 0.000000 26 C 8.956957 3.029839 11.059243 1.403627 9.169883 27 C 7.984193 3.768228 9.670128 1.403630 7.769361 28 C 10.004145 4.411477 12.148411 2.425153 10.005269 29 C 9.140155 4.951300 10.892671 2.426028 8.733973 30 C 10.089565 5.212499 12.076068 2.799649 9.809669 31 C 11.324984 6.617336 13.335414 4.228188 10.895630 32 H 4.797987 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632130 3.889984 34 H 2.645731 4.498238 5.139479 5.982686 4.132621 35 H 6.304940 4.871673 5.719044 4.864292 6.452190 36 H 5.961843 5.803170 4.322754 6.375340 6.415583 37 H 6.876250 4.697685 5.948856 5.370270 7.496910 38 H 3.670968 5.579710 5.075817 5.536904 3.128998 39 H 4.553990 7.206645 3.374994 7.310132 4.102682 40 H 4.638240 8.531009 2.164101 9.965666 5.933370 41 H 5.519554 9.390195 2.146743 9.746188 5.203552 42 H 1.080768 6.923084 4.803488 8.248569 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478627 5.778383 8.579163 1.081219 45 H 9.135715 2.738510 11.322701 2.164574 9.573119 46 H 7.326305 4.029114 8.748942 2.148171 7.002282 47 H 10.886901 5.076504 13.148642 3.409850 10.947489 48 H 9.442630 5.892870 11.027641 3.411086 8.807667 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732451 4.912437 6.826552 6.151745 7.009378 34 H 7.025612 6.429294 8.245542 7.742209 8.564273 35 H 6.188027 4.660940 7.125907 5.841590 6.979959 36 H 7.661229 6.340454 8.715633 7.574509 8.680480 37 H 6.510339 5.573597 7.606840 6.817858 7.743625 38 H 6.875143 5.164569 7.722431 6.240672 7.449117 39 H 8.704199 6.881848 9.575608 7.946617 9.241727 40 H 11.150181 10.190962 12.375727 11.515059 12.545950 41 H 11.133137 9.364074 12.047990 10.426532 11.729438 42 H 9.279980 8.532209 10.409080 9.746100 10.623544 43 H 2.927463 4.311188 4.259347 5.312267 5.292575 44 H 9.751024 8.197474 10.478127 9.043612 10.156573 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324298 3.300744 0.000000 34 H 9.927250 2.577938 1.778457 0.000000 35 H 8.219197 3.061658 4.289978 4.727908 0.000000 36 H 9.955387 2.501116 4.743215 4.519875 1.775655 37 H 9.049459 2.483797 4.906069 4.855773 1.774296 38 H 8.614360 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310801 4.507703 4.621127 3.491363 40 H 13.895607 4.521077 6.125969 4.662368 6.452104 41 H 12.859543 5.808989 6.569867 6.159167 5.525982 42 H 11.906773 4.727140 3.640897 2.544184 6.712131 43 H 6.626584 5.172264 4.590865 5.263719 5.934395 44 H 11.148223 6.857775 4.779966 5.184239 7.047468 45 H 4.583063 6.842580 5.943787 7.048330 6.647911 46 H 4.597579 5.563238 4.414495 5.917156 3.817552 47 H 2.673750 8.957177 7.721307 9.091379 8.142044 48 H 2.673390 8.041721 6.638568 8.268442 6.066478 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134724 4.672884 2.394302 0.000000 40 H 4.960397 6.180211 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501032 4.303223 42 H 6.195814 7.016226 4.496619 5.224578 4.234971 43 H 6.849164 5.674817 6.556679 8.261329 9.376359 44 H 7.091787 8.242652 3.647722 4.459282 6.724880 45 H 7.970245 6.712395 7.409671 9.223323 11.207297 46 H 5.513807 4.974189 4.243833 5.854384 9.416663 47 H 9.700533 8.515490 8.757885 10.637971 13.290569 48 H 7.822003 7.237372 6.325759 7.910758 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433086 7.587721 0.000000 44 H 5.408659 4.166922 9.274826 0.000000 45 H 11.589755 9.338261 2.281058 10.236626 0.000000 46 H 8.334831 7.936930 4.777700 7.401873 4.298911 47 H 13.105126 11.247250 4.716004 11.429511 2.459396 48 H 10.352028 10.137635 6.332121 8.997008 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357025007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814455763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2029 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001328 -0.000001734 -0.000001453 2 9 0.000000851 -0.000001216 0.000001034 3 9 -0.000000719 0.000000877 0.000002701 4 8 -0.000000553 0.000000793 0.000000586 5 7 0.000000341 -0.000000516 0.000002322 6 7 0.000000123 -0.000000159 -0.000001484 7 7 -0.000000240 0.000000159 0.000002778 8 7 0.000000231 -0.000000432 0.000004097 9 7 -0.000000753 0.000001279 -0.000003471 10 6 -0.000000106 0.000000030 0.000000594 11 6 0.000000179 -0.000000224 -0.000000613 12 6 0.000000495 -0.000000706 0.000001205 13 6 -0.000000245 0.000000226 0.000001209 14 6 -0.000000395 0.000000565 -0.000001257 15 6 0.000000374 -0.000000643 -0.000001081 16 6 0.000000237 -0.000000354 0.000001248 17 6 -0.000000768 0.000001109 0.000001584 18 6 0.000000599 -0.000000708 -0.000001723 19 6 0.000000133 -0.000000175 0.000001868 20 6 -0.000001041 0.000001337 0.000002011 21 6 0.000000694 -0.000001012 0.000003207 22 6 0.000001124 -0.000001584 -0.000001944 23 6 -0.000000469 0.000000672 0.000002301 24 6 0.000000220 -0.000000293 -0.000002247 25 6 -0.000000173 0.000000208 0.000003689 26 6 0.000000697 -0.000000754 -0.000002823 27 6 -0.000000331 0.000000626 -0.000002004 28 6 0.000000345 -0.000000309 -0.000003338 29 6 -0.000000508 0.000000992 -0.000002149 30 6 -0.000000206 0.000000539 -0.000002885 31 6 -0.000000951 0.000000801 -0.000003007 32 1 0.000000558 -0.000000740 -0.000000587 33 1 0.000000560 -0.000000817 0.000000893 34 1 0.000000959 -0.000001355 0.000001114 35 1 -0.000000739 0.000001081 -0.000001335 36 1 -0.000000580 0.000000840 -0.000000893 37 1 -0.000000210 0.000000351 -0.000002099 38 1 -0.000000606 0.000000813 0.000001293 39 1 -0.000001183 0.000001622 0.000001336 40 1 0.000000465 -0.000000692 0.000002013 41 1 -0.000001481 0.000002011 0.000002289 42 1 0.000001030 -0.000001529 0.000003128 43 1 0.000001552 -0.000002121 -0.000002253 44 1 -0.000000606 0.000000726 0.000004275 45 1 0.000001075 -0.000001457 -0.000003065 46 1 -0.000000674 0.000000960 -0.000001457 47 1 0.000000548 -0.000000754 -0.000003627 48 1 -0.000001179 0.000001666 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004275 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000036 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 DE= -1.36D-12 DEPred=-1.67D-11 R= 8.18D-02 Trust test= 8.18D-02 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00166 0.00239 0.00299 0.00332 0.00616 Eigenvalues --- 0.00665 0.01008 0.01245 0.01508 0.01546 Eigenvalues --- 0.01817 0.01904 0.01941 0.02045 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02174 0.02178 Eigenvalues --- 0.02187 0.02197 0.02202 0.02222 0.02229 Eigenvalues --- 0.02245 0.02257 0.02270 0.02322 0.02444 Eigenvalues --- 0.02470 0.02511 0.02760 0.03589 0.04053 Eigenvalues --- 0.04942 0.05094 0.05432 0.05616 0.05665 Eigenvalues --- 0.05682 0.05953 0.06593 0.06705 0.06978 Eigenvalues --- 0.07851 0.08522 0.08789 0.09217 0.12680 Eigenvalues --- 0.13997 0.14912 0.15560 0.15965 0.15990 Eigenvalues --- 0.16001 0.16004 0.16010 0.16012 0.16029 Eigenvalues --- 0.16047 0.16101 0.16174 0.16368 0.17305 Eigenvalues --- 0.17924 0.19685 0.21274 0.21965 0.22139 Eigenvalues --- 0.22526 0.22774 0.23000 0.23841 0.24176 Eigenvalues --- 0.24560 0.24773 0.24971 0.25027 0.25182 Eigenvalues --- 0.25392 0.25804 0.25929 0.26456 0.27932 Eigenvalues --- 0.28411 0.29083 0.30683 0.32170 0.32272 Eigenvalues --- 0.33053 0.33715 0.34212 0.34451 0.34466 Eigenvalues --- 0.34609 0.34632 0.34921 0.35143 0.35340 Eigenvalues --- 0.35369 0.35414 0.35483 0.35562 0.35582 Eigenvalues --- 0.35718 0.35944 0.36046 0.36170 0.36253 Eigenvalues --- 0.37406 0.41074 0.41950 0.42343 0.42551 Eigenvalues --- 0.43363 0.44811 0.45300 0.45634 0.46075 Eigenvalues --- 0.46570 0.46639 0.47242 0.47481 0.47740 Eigenvalues --- 0.49161 0.49411 0.49950 0.50112 0.52492 Eigenvalues --- 0.53033 0.53989 0.55221 0.56558 0.61379 Eigenvalues --- 0.63511 0.67097 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.45293525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66267840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 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0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 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3.13573 D84 -0.00594 -0.00000 0.00000 0.00000 0.00000 -0.00594 D85 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12645 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96800 0.00000 0.00000 0.00004 0.00004 -2.96797 D90 0.17561 0.00000 0.00000 0.00004 0.00004 0.17565 D91 0.18810 0.00000 0.00000 0.00004 0.00004 0.18814 D92 -2.95147 0.00000 0.00000 0.00004 0.00004 -2.95143 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.496478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632387 2.627219 2 9 0 -3.562713 -1.019376 1.751035 3 9 0 -6.953512 -0.906462 -1.481373 4 8 0 -0.769920 0.276112 -1.203130 5 7 0 -2.139442 1.986228 0.764299 6 7 0 1.556493 -1.068167 0.257570 7 7 0 -1.855708 2.696808 -0.348963 8 7 0 -3.727001 3.486218 0.631585 9 7 0 8.614117 0.926886 -1.746291 10 6 0 -1.497959 -0.215966 -0.101469 11 6 0 -0.872974 -1.582255 0.305333 12 6 0 -1.382465 0.793796 1.068535 13 6 0 -2.971774 -0.418666 -0.466348 14 6 0 -0.802249 -2.536031 -0.888540 15 6 0 0.489478 -1.405537 0.914396 16 6 0 -3.934363 -0.804106 0.467470 17 6 0 -3.417757 -0.207634 -1.772130 18 6 0 2.656130 -0.963923 1.077847 19 6 0 -5.274465 -0.974708 0.158366 20 6 0 -4.752264 -0.367617 -2.134338 21 6 0 -3.261626 2.458908 1.325438 22 6 0 2.412125 -1.233198 2.402278 23 6 0 -5.660252 -0.748767 -1.156394 24 6 0 3.943306 -0.572075 0.491434 25 6 0 -2.836568 3.584767 -0.383162 26 6 0 5.139772 -0.644801 1.221743 27 6 0 3.983314 -0.109659 -0.833235 28 6 0 6.342747 -0.258819 0.652440 29 6 0 5.180892 0.277482 -1.414411 30 6 0 6.368255 0.205846 -0.671533 31 6 0 7.606028 0.603065 -1.263867 32 1 0 -1.530805 -2.008693 1.069489 33 1 0 -0.332050 1.063929 1.199476 34 1 0 -1.766354 0.383452 2.001118 35 1 0 -0.133952 -2.135078 -1.652014 36 1 0 -1.794050 -2.674810 -1.326878 37 1 0 -0.424299 -3.510987 -0.570025 38 1 0 -0.985776 1.225698 -1.277578 39 1 0 -2.686400 0.084246 -2.517599 40 1 0 -5.988678 -1.270767 0.917969 41 1 0 -5.088645 -0.201843 -3.152051 42 1 0 -3.687824 2.036056 2.224110 43 1 0 3.095441 -1.208819 3.239825 44 1 0 -2.900906 4.328213 -1.165583 45 1 0 5.137326 -1.016832 2.241259 46 1 0 3.057936 -0.056446 -1.396657 47 1 0 7.264304 -0.319419 1.222332 48 1 0 5.204619 0.636954 -2.438216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545428 4.266741 6.301802 0.000000 5 N 4.998357 3.468862 6.048634 2.944632 0.000000 6 N 2.562168 5.332831 8.687361 3.058256 4.821414 7 N 5.869609 4.597160 6.344566 2.787168 1.350844 8 N 7.094671 4.645486 5.845563 4.734478 2.188133 9 N 9.345171 12.817738 15.677449 9.422244 11.093434 10 C 3.815715 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593725 2.916656 6.358417 2.409081 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826798 14 C 3.952747 4.109472 6.391008 2.829870 4.997078 15 C 1.749150 4.155640 7.834978 2.982943 4.293928 16 C 5.235167 1.353516 3.594958 3.737843 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536709 6.255419 9.944754 4.298647 5.639079 19 C 6.554955 2.338523 2.347892 4.869204 4.354615 20 C 7.394583 4.115331 2.358433 4.140120 4.557359 21 C 5.884164 3.517135 5.730089 4.167355 1.340747 22 C 1.712500 6.014027 10.144193 5.040079 5.810717 23 C 7.506173 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624107 11.079009 5.079909 6.604483 25 C 7.016497 5.126423 6.190834 3.986298 2.087577 26 C 4.702662 8.726609 12.394467 6.453879 7.753613 27 C 4.966882 8.027987 10.984951 4.783188 6.665808 28 C 6.077045 9.995173 13.481954 7.370165 8.774979 29 C 6.285574 9.388958 12.192209 5.954562 7.826486 30 C 6.759458 10.295345 13.392630 7.158288 8.809783 31 C 8.183989 11.681726 14.639200 8.382547 10.049914 32 H 2.797387 2.360488 6.093238 3.311205 4.052526 33 H 3.241242 3.883499 7.410341 2.566107 2.075254 34 H 3.293706 2.292896 6.379516 3.357322 2.058593 35 H 4.400839 4.958018 6.931451 2.533731 5.181286 36 H 4.822369 3.916910 5.456278 3.126035 5.120311 37 H 3.893451 4.630884 7.088351 3.855178 5.911134 38 H 5.145000 4.566559 6.340466 0.976652 2.465484 39 H 6.427120 4.495236 4.501501 2.331852 3.832434 40 H 6.973149 2.577306 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368729 42 H 5.781130 3.094369 5.749237 4.832964 2.128620 43 H 2.449357 6.825203 11.106871 6.073376 6.613664 44 H 7.958105 6.127100 6.627606 4.578431 3.128764 45 H 4.435179 8.713840 12.651424 6.959245 8.009440 46 H 4.893486 7.393795 10.047826 3.847146 5.987903 47 H 6.780616 10.862494 14.484507 8.413459 9.693103 48 H 7.109490 9.856945 12.292999 6.111527 8.124768 6 7 8 9 10 6 N 0.000000 7 N 5.117229 0.000000 8 N 6.985529 2.255300 0.000000 9 N 7.603009 10.709920 12.826054 0.000000 10 C 3.191368 2.945079 4.383168 10.308522 0.000000 11 C 2.483722 4.438947 5.825919 10.025459 1.556547 12 C 3.572400 2.419651 3.596792 10.386174 1.549796 13 C 4.631534 3.311429 4.126009 11.733782 1.531782 14 C 3.005305 5.365028 6.865307 10.069532 2.546801 15 C 1.297598 4.891340 6.464359 8.861670 2.529223 16 C 5.501207 4.152562 4.298467 12.859293 2.570149 17 C 5.440897 3.591821 4.417920 12.085271 2.544956 18 C 1.375836 5.982760 7.794053 6.859192 4.382543 19 C 6.832318 5.042352 4.745361 14.146960 3.860726 20 C 6.783245 4.579116 4.853199 13.434525 3.840059 21 C 6.065877 2.199277 1.324150 12.361872 3.507354 22 C 2.314976 6.420955 7.943368 7.767966 4.753132 23 C 7.360891 5.196007 4.986926 14.384485 4.326827 24 C 2.449016 6.709727 8.678882 5.391731 5.485045 25 C 6.431120 1.323528 1.353623 11.833876 4.039405 26 C 3.734804 7.910133 9.799656 4.832235 6.781907 27 C 2.828083 6.496534 8.632786 4.832435 5.530926 28 C 4.870235 8.772297 10.743628 3.509833 7.876984 29 C 4.212192 7.516785 9.686725 3.509829 6.824541 30 C 5.063536 8.598983 10.694538 2.592083 7.898115 31 C 6.457915 9.733718 11.846639 1.163544 9.214367 32 H 3.327944 4.925373 5.933724 10.930036 2.141516 33 H 2.999936 2.717626 4.208999 9.419672 2.165626 34 H 4.023490 3.298860 3.917513 11.049551 2.202773 35 H 2.764492 5.292401 7.051510 9.268938 2.819166 36 H 4.039544 5.460256 6.747602 11.021708 2.763188 37 H 3.252048 6.374521 7.830235 10.137617 3.497063 38 H 3.752549 1.945064 4.033506 9.615972 1.929757 39 H 5.199207 3.495499 4.751171 11.358109 2.709281 40 H 7.576726 5.867556 5.275046 15.005652 4.724237 41 H 7.518902 5.168304 5.456351 13.820849 4.711611 42 H 6.403620 3.227065 2.154215 12.974286 3.908380 43 H 3.358867 7.255839 8.682857 7.738111 5.766223 44 H 7.142456 2.102567 2.149698 12.020899 4.873414 45 H 4.093901 8.330840 10.071981 5.636192 7.082145 46 H 2.452422 5.729046 7.918309 5.653347 4.739108 47 H 5.836994 9.733510 11.646487 3.491130 8.862303 48 H 4.845979 7.645665 9.864878 3.491060 7.149294 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827331 4.486851 17 C 3.561089 3.635196 1.395888 3.611516 4.890693 18 C 3.665199 4.404533 5.861327 4.277685 2.217232 19 C 4.445654 4.370776 2.449864 4.851233 5.829257 20 C 4.740911 4.791953 2.440275 4.675110 6.152066 21 C 4.803880 2.523855 3.402197 5.991631 5.401265 22 C 3.912913 4.504052 6.154579 4.781114 2.437224 23 C 5.074385 5.062536 2.795182 5.183267 6.522170 24 C 4.924596 5.528335 6.982780 5.318058 3.578056 25 C 5.570264 3.465740 4.006579 6.469777 6.135908 26 C 6.154002 6.680764 8.288424 6.583134 4.722119 27 C 5.200809 5.764074 6.971611 5.365814 4.115872 28 C 7.344289 7.807690 9.382832 7.655800 5.970287 29 C 6.562426 7.036282 8.237076 6.632524 5.501387 30 C 7.522431 7.965374 9.363133 7.679916 6.298551 31 C 8.895588 9.288137 10.656917 8.982979 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618099 34 H 2.745509 1.088790 2.860912 4.219360 3.077373 35 H 2.164018 4.187896 3.522089 1.090998 2.739956 36 H 2.169371 4.235402 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733388 38 H 3.225357 2.418294 2.703002 3.786243 3.728877 39 H 3.746289 3.881245 2.131195 3.615205 4.907570 40 H 5.161665 5.049979 3.426969 5.635904 6.479559 41 H 5.624138 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711732 6.238519 5.568642 43 H 4.949648 5.364383 7.153402 5.830684 3.498194 44 H 6.419481 4.448488 4.798627 7.183241 6.978317 45 H 6.339654 6.867411 8.570090 6.883470 4.849139 46 H 4.547188 5.149490 6.111799 4.616010 3.709176 47 H 8.285586 8.719491 10.374912 8.627771 6.868242 48 H 7.027736 7.464018 8.476792 6.967911 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440341 4.090201 6.840827 4.147686 4.709701 22 C 6.648722 7.243271 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881122 7.709850 1.467735 9.232571 9.085672 25 C 4.603361 4.080357 7.279757 5.198597 4.728408 26 C 9.106823 9.076656 2.508191 10.473583 10.449521 27 C 8.053801 7.461031 2.478592 9.350832 8.835709 28 C 10.293227 10.057265 3.777470 11.649730 11.440159 29 C 9.370122 8.619748 3.758571 10.646883 9.980082 30 C 10.414474 9.856384 4.267149 11.731810 11.230966 31 C 11.754075 11.065234 5.695662 13.054471 12.426880 32 H 2.755094 3.857356 4.315327 3.989268 4.830676 33 H 4.123354 4.468657 3.613336 5.446781 5.718560 34 H 2.909060 4.160998 4.714469 4.188935 5.155749 35 H 4.550475 3.809573 4.075329 5.572146 4.968437 36 H 3.361570 2.986910 5.339845 4.148443 3.837468 37 H 4.552378 4.617141 4.323431 5.521537 5.573072 38 H 3.982394 2.865930 4.858595 5.029571 4.178412 39 H 3.355177 1.084344 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846559 2.167045 8.857446 3.404513 1.084608 42 H 3.348595 4.590971 7.110524 3.981134 5.089866 43 H 7.567555 8.279119 2.219711 8.922193 9.548598 44 H 5.484122 4.605316 7.995019 5.958825 5.139731 45 H 9.245925 9.484278 2.740923 10.618174 10.833805 46 H 7.275040 6.488331 2.666108 8.525856 7.851129 47 H 11.234540 11.094401 4.655269 12.600880 12.476677 48 H 9.697456 8.689209 4.628206 10.915626 10.012044 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711907 8.835275 0.000000 24 C 7.860882 2.536321 9.745507 0.000000 25 C 2.089868 7.649851 5.229779 8.000684 0.000000 26 C 8.956967 3.029841 11.059244 1.403627 9.169894 27 C 7.984145 3.768225 9.670123 1.403630 7.769307 28 C 10.004146 4.411477 12.148412 2.425153 10.005270 29 C 9.140104 4.951297 10.892666 2.426028 8.733915 30 C 10.089539 5.212498 12.076066 2.799648 9.809639 31 C 11.324953 6.617334 13.335412 4.228187 10.895595 32 H 4.797989 4.233723 4.857397 5.688929 5.924694 33 H 3.247191 3.775449 6.101289 4.632117 3.889984 34 H 2.645731 4.498241 5.139479 5.982675 4.132622 35 H 6.304940 4.871671 5.719047 4.864297 6.452189 36 H 5.961846 5.803168 4.322757 6.375344 6.415585 37 H 6.876252 4.697681 5.948857 5.370277 7.496911 38 H 3.670967 5.579716 5.075818 5.536898 3.128996 39 H 4.553991 7.206649 3.374994 7.310133 4.102684 40 H 4.638245 8.531007 2.164101 9.965662 5.933376 41 H 5.519556 9.390198 2.146743 9.746189 5.203557 42 H 1.080768 6.923088 4.803490 8.248556 3.149764 43 H 7.584814 1.081203 9.808188 2.945840 8.443532 44 H 3.135220 8.478633 5.778391 8.579148 1.081219 45 H 9.135748 2.738515 11.322703 2.164574 9.573154 46 H 7.326232 4.029110 8.748934 2.148172 7.002198 47 H 10.886916 5.076506 13.148644 3.409850 10.947506 48 H 9.442558 5.892866 11.027634 3.411086 8.807583 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810285 6.134509 8.076435 7.512871 8.386328 33 H 5.732459 4.912392 6.826553 6.151702 7.009356 34 H 7.025618 6.429262 8.245542 7.742177 8.564256 35 H 6.188018 4.660966 7.125902 5.841615 6.979969 36 H 7.661220 6.340475 8.715628 7.574530 8.680489 37 H 6.510325 5.573631 7.606833 6.817892 7.743638 38 H 6.875151 5.164540 7.722435 6.240643 7.449104 39 H 8.704203 6.881843 9.575611 7.946612 9.241727 40 H 11.150180 10.190953 12.375726 11.515050 12.545944 41 H 11.133140 9.364073 12.047992 10.426531 11.729439 42 H 9.279989 8.532164 10.409080 9.746054 10.623519 43 H 2.927467 4.311182 4.259349 5.312261 5.292572 44 H 9.751036 8.197418 10.478129 9.043550 10.156542 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324274 3.300745 0.000000 34 H 9.927231 2.577940 1.778456 0.000000 35 H 8.219208 3.061658 4.289975 4.727907 0.000000 36 H 9.955396 2.501116 4.743214 4.519877 1.775655 37 H 9.049475 2.483797 4.906067 4.855774 1.774296 38 H 8.614346 4.033245 2.566968 3.473979 3.487208 39 H 10.381478 4.310799 4.507703 4.621126 3.491365 40 H 13.895600 4.521076 6.125969 4.662367 6.452106 41 H 12.859543 5.808987 6.569868 6.159167 5.525984 42 H 11.906744 4.727142 3.640897 2.544184 6.712132 43 H 6.626580 5.172263 4.590872 5.263723 5.934393 44 H 11.148186 6.857776 4.779966 5.184239 7.047467 45 H 4.583063 6.842573 5.943816 7.048352 6.647889 46 H 4.597579 5.563245 4.414426 5.917108 3.817599 47 H 2.673749 8.957174 7.721320 9.091388 8.142031 48 H 2.673389 8.041727 6.638510 8.268398 6.066515 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134723 4.672884 2.394303 0.000000 40 H 4.960401 6.180213 6.006813 4.954214 0.000000 41 H 4.505683 6.274824 4.731285 2.501032 4.303223 42 H 6.195817 7.016229 4.496618 5.224578 4.234975 43 H 6.849162 5.674812 6.556686 8.261333 9.376357 44 H 7.091789 8.242653 3.647721 4.459285 6.724887 45 H 7.970224 6.712362 7.409692 9.223329 11.207299 46 H 5.513843 4.974247 4.243781 5.854375 9.416650 47 H 9.700522 8.515472 8.757897 10.637976 13.290570 48 H 7.822034 7.237421 6.325716 7.910750 11.840324 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433089 7.587726 0.000000 44 H 5.408666 4.166922 9.274833 0.000000 45 H 11.589758 9.338292 2.281072 10.236662 0.000000 46 H 8.334827 7.936864 4.777691 7.401786 4.298911 47 H 13.105129 11.247264 4.716008 11.429529 2.459397 48 H 10.352025 10.137570 6.332113 8.996918 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359311534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816742372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2128 1058. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001165 -0.000001754 -0.000001336 2 9 0.000000836 -0.000001227 0.000001013 3 9 -0.000000603 0.000000885 0.000002751 4 8 -0.000000494 0.000000735 0.000000648 5 7 0.000000504 -0.000000556 0.000002253 6 7 0.000000090 -0.000000169 -0.000001260 7 7 -0.000000175 0.000000234 0.000002574 8 7 0.000000267 -0.000000573 0.000004092 9 7 -0.000000831 0.000001245 -0.000003446 10 6 0.000000071 0.000000084 0.000000506 11 6 0.000000196 -0.000000213 -0.000000586 12 6 0.000000554 -0.000000786 0.000001248 13 6 -0.000000179 0.000000294 0.000001102 14 6 -0.000000376 0.000000540 -0.000001304 15 6 0.000000625 -0.000000592 -0.000001255 16 6 0.000000253 -0.000000412 0.000001620 17 6 -0.000000958 0.000001128 0.000001312 18 6 0.000000461 -0.000000722 -0.000002030 19 6 0.000000089 -0.000000211 0.000001969 20 6 -0.000000903 0.000001362 0.000002066 21 6 0.000000373 -0.000000778 0.000003225 22 6 0.000001219 -0.000001552 -0.000001991 23 6 -0.000000660 0.000000705 0.000001986 24 6 0.000000230 -0.000000293 -0.000002153 25 6 -0.000000184 0.000000169 0.000003887 26 6 0.000000585 -0.000000761 -0.000002800 27 6 -0.000000390 0.000000598 -0.000002026 28 6 0.000000299 -0.000000393 -0.000003030 29 6 -0.000000760 0.000000953 -0.000002259 30 6 -0.000000275 0.000000534 -0.000002919 31 6 -0.000000560 0.000000927 -0.000003164 32 1 0.000000530 -0.000000741 -0.000000579 33 1 0.000000557 -0.000000817 0.000000884 34 1 0.000000933 -0.000001381 0.000001138 35 1 -0.000000742 0.000001081 -0.000001319 36 1 -0.000000589 0.000000844 -0.000000887 37 1 -0.000000230 0.000000382 -0.000002094 38 1 -0.000000642 0.000000829 0.000001314 39 1 -0.000001199 0.000001611 0.000001391 40 1 0.000000433 -0.000000711 0.000002047 41 1 -0.000001480 0.000002008 0.000002332 42 1 0.000001040 -0.000001544 0.000003154 43 1 0.000001583 -0.000002125 -0.000002185 44 1 -0.000000590 0.000000703 0.000004278 45 1 0.000001090 -0.000001401 -0.000003084 46 1 -0.000000614 0.000000927 -0.000001444 47 1 0.000000611 -0.000000721 -0.000003594 48 1 -0.000001158 0.000001655 -0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000047 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= -3.64D-12 DEPred=-7.50D-12 R= 4.85D-01 Trust test= 4.85D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00195 0.00323 0.00375 0.00610 Eigenvalues --- 0.00670 0.01019 0.01231 0.01498 0.01548 Eigenvalues --- 0.01821 0.01904 0.01938 0.02043 0.02064 Eigenvalues --- 0.02123 0.02130 0.02166 0.02172 0.02177 Eigenvalues --- 0.02188 0.02197 0.02201 0.02222 0.02229 Eigenvalues --- 0.02245 0.02257 0.02270 0.02316 0.02441 Eigenvalues --- 0.02480 0.02510 0.02749 0.03517 0.04069 Eigenvalues --- 0.04945 0.05160 0.05414 0.05619 0.05667 Eigenvalues --- 0.05683 0.05946 0.06616 0.06710 0.06996 Eigenvalues --- 0.07888 0.08499 0.08780 0.09217 0.12710 Eigenvalues --- 0.14262 0.14930 0.15468 0.15966 0.15986 Eigenvalues --- 0.16001 0.16003 0.16008 0.16012 0.16020 Eigenvalues --- 0.16035 0.16098 0.16168 0.16383 0.17267 Eigenvalues --- 0.17923 0.19814 0.21074 0.21990 0.22139 Eigenvalues --- 0.22498 0.22788 0.23226 0.23950 0.24212 Eigenvalues --- 0.24582 0.24761 0.24967 0.25027 0.25159 Eigenvalues --- 0.25361 0.25805 0.25935 0.26501 0.27902 Eigenvalues --- 0.28451 0.29012 0.30721 0.32125 0.32300 Eigenvalues --- 0.33123 0.33682 0.34244 0.34452 0.34469 Eigenvalues --- 0.34622 0.34632 0.34898 0.35197 0.35338 Eigenvalues --- 0.35368 0.35422 0.35477 0.35562 0.35577 Eigenvalues --- 0.35717 0.35921 0.36045 0.36157 0.36273 Eigenvalues --- 0.37498 0.41230 0.42051 0.42351 0.42524 Eigenvalues --- 0.43345 0.44622 0.45331 0.45683 0.46083 Eigenvalues --- 0.46564 0.46713 0.47248 0.47470 0.47757 Eigenvalues --- 0.49302 0.49414 0.49869 0.50269 0.52444 Eigenvalues --- 0.53208 0.54107 0.55437 0.56587 0.61406 Eigenvalues --- 0.63476 0.67329 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.51746609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56601057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 -0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 -0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85325 0.00000 0.00000 -0.00000 -0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.629206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632341 2.627223 2 9 0 -3.562723 -1.019419 1.751015 3 9 0 -6.953495 -0.906475 -1.481421 4 8 0 -0.769917 0.276155 -1.203098 5 7 0 -2.139477 1.986225 0.764341 6 7 0 1.556502 -1.068160 0.257566 7 7 0 -1.855735 2.696827 -0.348903 8 7 0 -3.727053 3.486197 0.631630 9 7 0 8.614144 0.926791 -1.746332 10 6 0 -1.497963 -0.215949 -0.101453 11 6 0 -0.872966 -1.582239 0.305331 12 6 0 -1.382491 0.793796 1.068568 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.535997 -0.888556 15 6 0 0.489485 -1.405517 0.914394 16 6 0 -3.934364 -0.804127 0.467450 17 6 0 -3.417745 -0.207601 -1.772131 18 6 0 2.656138 -0.963904 1.077845 19 6 0 -5.274462 -0.974738 0.158331 20 6 0 -4.752247 -0.367591 -2.134354 21 6 0 -3.261676 2.458881 1.325472 22 6 0 2.412126 -1.233157 2.402279 23 6 0 -5.660240 -0.748772 -1.156427 24 6 0 3.943317 -0.572075 0.491427 25 6 0 -2.836606 3.584774 -0.383103 26 6 0 5.139770 -0.644715 1.221765 27 6 0 3.983342 -0.109765 -0.833279 28 6 0 6.342748 -0.258757 0.652454 29 6 0 5.180924 0.277351 -1.414464 30 6 0 6.368274 0.205799 -0.671558 31 6 0 7.606051 0.602993 -1.263901 32 1 0 -1.530794 -2.008692 1.069481 33 1 0 -0.332081 1.063938 1.199525 34 1 0 -1.766387 0.383435 2.001141 35 1 0 -0.133951 -2.135025 -1.652030 36 1 0 -1.794038 -2.674787 -1.326887 37 1 0 -0.424267 -3.510952 -0.570057 38 1 0 -0.985780 1.225739 -1.277534 39 1 0 -2.686385 0.084303 -2.517588 40 1 0 -5.988678 -1.270821 0.917922 41 1 0 -5.088621 -0.201798 -3.152067 42 1 0 -3.687882 2.036007 2.224130 43 1 0 3.095439 -1.208773 3.239829 44 1 0 -2.900942 4.328234 -1.165511 45 1 0 5.137313 -1.016655 2.241314 46 1 0 3.057974 -0.056616 -1.396723 47 1 0 7.264296 -0.319290 1.222369 48 1 0 5.204663 0.636739 -2.438298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771412 4.686015 0.000000 4 O 4.545402 4.266739 6.301802 0.000000 5 N 4.998328 3.468868 6.048631 2.944631 0.000000 6 N 2.562168 5.332845 8.687362 3.058259 4.821447 7 N 5.869574 4.597168 6.344567 2.787168 1.350844 8 N 7.094646 4.645493 5.845552 4.734475 2.188133 9 N 9.345175 12.817771 15.677449 9.422262 11.093522 10 C 3.815699 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105087 6.373536 2.395747 3.814272 12 C 3.593698 2.916657 6.358415 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423577 2.826796 14 C 3.952762 4.109457 6.390995 2.829873 4.997077 15 C 1.749152 4.155646 7.834980 2.982932 4.293934 16 C 5.235168 1.353516 3.594958 3.737843 3.331040 17 C 6.233378 3.618374 3.615863 2.751147 3.588946 18 C 2.536710 6.255435 9.944756 4.298639 5.639101 19 C 6.554961 2.338523 2.347892 4.869204 4.354616 20 C 7.394581 4.115330 2.358433 4.140121 4.557352 21 C 5.884142 3.517141 5.730078 4.167352 1.340747 22 C 1.712500 6.014038 10.144196 5.040056 5.810710 23 C 7.506176 3.595282 1.342758 4.996790 4.854414 24 C 3.975696 7.624127 11.079010 5.079910 6.604526 25 C 7.016464 5.126431 6.190832 3.986296 2.087577 26 C 4.702662 8.726620 12.394466 6.453864 7.753613 27 C 4.966885 8.028023 10.984955 4.783218 6.665919 28 C 6.077046 9.995189 13.481952 7.370156 8.774999 29 C 6.285578 9.388995 12.192212 5.954593 7.826602 30 C 6.759461 10.295374 13.392630 7.158300 8.809855 31 C 8.183992 11.681757 14.639200 8.382563 10.049996 32 H 2.797390 2.360485 6.093248 3.311205 4.052526 33 H 3.241202 3.883499 7.410339 2.566106 2.075254 34 H 3.293690 2.292898 6.379513 3.357321 2.058593 35 H 4.400857 4.958001 6.931422 2.533728 5.181282 36 H 4.822379 3.916883 5.456262 3.126053 5.120312 37 H 3.893476 4.630877 7.088349 3.855177 5.911135 38 H 5.144969 4.566561 6.340467 0.976652 2.465483 39 H 6.427111 4.495236 4.501500 2.331854 3.832425 40 H 6.973157 2.577306 2.611603 5.841860 5.044629 41 H 8.347284 5.199720 2.601035 4.762155 5.368720 42 H 5.781114 3.094370 5.749221 4.832959 2.128619 43 H 2.449355 6.825214 11.106875 6.073351 6.613652 44 H 7.958071 6.127109 6.627606 4.578430 3.128764 45 H 4.435178 8.713842 12.651424 6.959217 8.009395 46 H 4.893491 7.393840 10.047832 3.847204 5.988062 47 H 6.780615 10.862503 14.484503 8.413443 9.693097 48 H 7.109494 9.856990 12.293002 6.111574 8.124924 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985560 2.255300 0.000000 9 N 7.603009 10.710005 12.826161 0.000000 10 C 3.191381 2.945080 4.383166 10.308549 0.000000 11 C 2.483722 4.438949 5.825918 10.025458 1.556548 12 C 3.572434 2.419652 3.596792 10.386244 1.549796 13 C 4.631541 3.311431 4.126003 11.733798 1.531781 14 C 3.005293 5.365029 6.865300 10.069503 2.546800 15 C 1.297597 4.891340 6.464365 8.861670 2.529222 16 C 5.501216 4.152567 4.298467 12.859314 2.570147 17 C 5.440897 3.591818 4.417905 12.085274 2.544955 18 C 1.375836 5.982772 7.794077 6.859193 4.382549 19 C 6.832324 5.042358 4.745359 14.146976 3.860725 20 C 6.783244 4.579113 4.853182 13.434522 3.840058 21 C 6.065911 2.199277 1.324150 12.361973 3.507351 22 C 2.314976 6.420937 7.943364 7.767971 4.753124 23 C 7.360893 5.196009 4.986916 14.384489 4.326826 24 C 2.449015 6.709760 8.678929 5.391733 5.485058 25 C 6.431147 1.323528 1.353623 11.833974 4.039404 26 C 3.734809 7.910120 9.799655 4.832235 6.781905 27 C 2.828076 6.496646 8.632908 4.832436 5.530962 28 C 4.870238 8.772304 10.743650 3.509833 7.876989 29 C 4.212187 7.516905 9.686859 3.509830 6.824578 30 C 5.063535 8.599050 10.694622 2.592084 7.898137 31 C 6.457914 9.733795 11.846736 1.163544 9.214392 32 H 3.327943 4.925375 5.933724 10.930033 2.141517 33 H 2.999979 2.717624 4.209000 9.419756 2.165626 34 H 4.023527 3.298860 3.917513 11.049625 2.202774 35 H 2.764488 5.292398 7.051498 9.268915 2.819161 36 H 4.039538 5.460265 6.747597 11.021685 2.763193 37 H 3.252021 6.374522 7.830232 10.137556 3.497064 38 H 3.752560 1.945065 4.033504 9.616012 1.929757 39 H 5.199206 3.495491 4.751152 11.358106 2.709282 40 H 7.576734 5.867563 5.275048 15.005671 4.724236 41 H 7.518899 5.168298 5.456330 13.820838 4.711610 42 H 6.403654 3.227065 2.154215 12.974389 3.908374 43 H 3.358867 7.255814 8.682848 7.738121 5.766213 44 H 7.142480 2.102568 2.149697 12.020997 4.873414 45 H 4.093912 8.330781 10.071929 5.636191 7.082131 46 H 2.452409 5.729216 7.918480 5.653348 4.739163 47 H 5.836999 9.733490 11.646478 3.491130 8.862300 48 H 4.845971 7.645832 9.865060 3.491061 7.149343 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892238 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395404 3.827317 4.486855 17 C 3.561092 3.635192 1.395888 3.611513 4.890691 18 C 3.665200 4.404557 5.861331 4.277681 2.217233 19 C 4.445653 4.370775 2.449864 4.851218 5.829261 20 C 4.740912 4.791949 2.440274 4.675103 6.152065 21 C 4.803881 2.523855 3.402190 5.991625 5.401274 22 C 3.912913 4.504048 6.154576 4.781120 2.437224 23 C 5.074386 5.062534 2.795182 5.183255 6.522172 24 C 4.924596 5.528375 6.982788 5.318046 3.578056 25 C 5.570264 3.465740 4.006577 6.469775 6.135909 26 C 6.154007 6.680769 8.288422 6.583148 4.722123 27 C 5.200802 5.764166 6.971633 5.365763 4.115868 28 C 7.344293 7.807711 9.382834 7.655804 5.970290 29 C 6.562420 7.036376 8.237098 6.632474 5.501384 30 C 7.522430 7.965434 9.363146 7.679892 6.298551 31 C 8.895587 9.288203 10.656932 8.982952 7.708735 32 H 1.094772 2.806409 2.638826 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188157 2.618105 34 H 2.745514 1.088790 2.860911 4.219362 3.077389 35 H 2.164019 4.187899 3.522070 1.090998 2.739961 36 H 2.169371 4.235403 2.686578 1.093192 3.442218 37 H 2.165079 4.704693 4.007845 1.093086 2.733385 38 H 3.225357 2.418294 2.703003 3.786246 3.728869 39 H 3.746294 3.881241 2.131196 3.615210 4.907567 40 H 5.161663 5.049979 3.426969 5.635887 6.479564 41 H 5.624140 5.704416 3.426537 5.380062 7.007161 42 H 4.969632 2.862383 3.711721 6.238509 5.568652 43 H 4.949647 5.364375 7.153397 5.830691 3.498193 44 H 6.419482 4.448489 4.798627 7.183240 6.978316 45 H 6.339667 6.867381 8.570082 6.883511 4.849148 46 H 4.547175 5.149620 6.111833 4.615927 3.709168 47 H 8.285592 8.719492 10.374908 8.627788 6.868246 48 H 7.027726 7.464139 8.476822 6.967839 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440339 4.090187 6.840855 4.147682 4.709686 22 C 6.648727 7.243263 1.373378 8.011600 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709849 1.467735 9.232580 9.085669 25 C 4.603365 4.080347 7.279771 5.198600 4.728398 26 C 9.106828 9.076648 2.508191 10.473588 10.449514 27 C 8.053826 7.461039 2.478592 9.350851 8.835711 28 C 10.293235 10.057258 3.777471 11.649737 11.440151 29 C 9.370148 8.619756 3.758572 10.646901 9.980084 30 C 10.414492 9.856385 4.267150 11.731824 11.230963 31 C 11.754095 11.065235 5.695663 13.054486 12.426876 32 H 2.755099 3.857367 4.315327 3.989274 4.830687 33 H 4.123354 4.468654 3.613364 5.446780 5.718557 34 H 2.909060 4.160996 4.714502 4.188934 5.155746 35 H 4.550453 3.809552 4.075333 5.572120 4.968411 36 H 3.361549 2.986917 5.339843 4.148420 3.837467 37 H 4.552373 4.617144 4.323416 5.521532 5.573074 38 H 3.982396 2.865928 4.858592 5.029573 4.178411 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869952 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348588 4.590954 7.110557 3.981124 5.089847 43 H 7.567560 8.279110 2.219712 8.922200 9.548592 44 H 5.484127 4.605309 7.995030 5.958830 5.139723 45 H 9.245923 9.484267 2.740926 10.618175 10.833797 46 H 7.275074 6.488348 2.666107 8.525880 7.851137 47 H 11.234543 11.094390 4.655269 12.600882 12.476667 48 H 9.697488 8.689223 4.628206 10.915649 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711897 8.835277 0.000000 24 C 7.860932 2.536322 9.745509 0.000000 25 C 2.089868 7.649837 5.229777 8.000722 0.000000 26 C 8.956972 3.029838 11.059243 1.403627 9.169883 27 C 7.984262 3.768231 9.670131 1.403630 7.769425 28 C 10.004173 4.411478 12.148411 2.425153 10.005281 29 C 9.140230 4.951303 10.892674 2.426029 8.734044 30 C 10.089620 5.212502 12.076069 2.799650 9.809714 31 C 11.325046 6.617339 13.335415 4.228189 10.895683 32 H 4.797988 4.233725 4.857406 5.688928 5.924695 33 H 3.247192 3.775438 6.101288 4.632166 3.889984 34 H 2.645731 4.498250 5.139476 5.982721 4.132621 35 H 6.304930 4.871684 5.719019 4.864292 6.452179 36 H 5.961838 5.803172 4.322743 6.375336 6.415589 37 H 6.876250 4.697687 5.948855 5.370245 7.496909 38 H 3.670964 5.579692 5.075819 5.536909 3.128994 39 H 4.553975 7.206637 3.374994 7.310127 4.102669 40 H 4.638244 8.531017 2.164101 9.965675 5.933383 41 H 5.519538 9.390190 2.146744 9.746181 5.203544 42 H 1.080768 6.923097 4.803474 8.248609 3.149764 43 H 7.584811 1.081203 9.808190 2.945843 8.443511 44 H 3.135220 8.478614 5.778391 8.579181 1.081219 45 H 9.135707 2.738508 11.322701 2.164575 9.573093 46 H 7.326393 4.029117 8.748947 2.148171 7.002372 47 H 10.886916 5.076504 13.148641 3.409850 10.947487 48 H 9.442725 5.892873 11.027644 3.411087 8.807765 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732464 4.912509 6.826577 6.151819 7.009430 34 H 7.025634 6.429352 8.245571 7.742270 8.564320 35 H 6.188042 4.660916 7.125915 5.841566 6.979951 36 H 7.661235 6.340435 8.715635 7.574489 8.680471 37 H 6.510334 5.573543 7.606826 6.817802 7.743588 38 H 6.875133 5.164602 7.722429 6.240707 7.449134 39 H 8.704191 6.881848 9.575599 7.946615 9.241723 40 H 11.150188 10.190974 12.375735 11.515072 12.545960 41 H 11.133129 9.364068 12.047980 10.426523 11.729428 42 H 9.280002 8.532278 10.409114 9.746176 10.623603 43 H 2.927462 4.311194 4.259349 5.312274 5.292580 44 H 9.751018 8.197535 10.478134 9.043682 10.156615 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877401 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324354 3.300739 0.000000 34 H 9.927301 2.577938 1.778456 0.000000 35 H 8.219186 3.061659 4.289986 4.727911 0.000000 36 H 9.955375 2.501112 4.743220 4.519873 1.775655 37 H 9.049418 2.483802 4.906071 4.855779 1.774296 38 H 8.614382 4.033245 2.566967 3.473979 3.487204 39 H 10.381475 4.310811 4.507701 4.621124 3.491350 40 H 13.895618 4.521080 6.125969 4.662367 6.452080 41 H 12.859532 5.808999 6.569864 6.159163 5.525959 42 H 11.906839 4.727138 3.640898 2.544182 6.712119 43 H 6.626590 5.172264 4.590855 5.263728 5.934408 44 H 11.148274 6.857778 4.779966 5.184239 7.047457 45 H 4.583062 6.842586 5.943775 7.048334 6.647941 46 H 4.597579 5.563232 4.414591 5.917227 3.817506 47 H 2.673750 8.957179 7.721319 9.091399 8.142059 48 H 2.673390 8.041716 6.638658 8.268513 6.066440 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983694 4.822039 0.000000 39 H 3.134746 4.672892 2.394299 0.000000 40 H 4.960373 6.180206 6.006815 4.954214 0.000000 41 H 4.505688 6.274828 4.731283 2.501030 4.303223 42 H 6.195801 7.016225 4.496614 5.224561 4.234968 43 H 6.849167 5.674821 6.556658 8.261319 9.376369 44 H 7.091796 8.242652 3.647721 4.459271 6.724895 45 H 7.970263 6.712414 7.409649 9.223314 11.207304 46 H 5.513775 4.974114 4.243888 5.854388 9.416676 47 H 9.700541 8.515485 8.757875 10.637961 13.290576 48 H 7.821972 7.237300 6.325810 7.910759 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989436 0.000000 43 H 10.433081 7.587733 0.000000 44 H 5.408654 4.166922 9.274807 0.000000 45 H 11.589749 9.338261 2.281050 10.236593 0.000000 46 H 8.334825 7.937016 4.777706 7.401963 4.298911 47 H 13.105115 11.247273 4.716003 11.429501 2.459395 48 H 10.352019 10.137728 6.332129 8.997108 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1350073196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0807504051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000983 -0.000001656 -0.000001789 2 9 0.000000709 -0.000001254 0.000000884 3 9 -0.000000677 0.000000857 0.000002772 4 8 -0.000000375 0.000000753 0.000000342 5 7 0.000000647 -0.000000733 0.000002379 6 7 0.000000528 0.000000108 -0.000001376 7 7 -0.000000106 0.000000113 0.000002429 8 7 0.000000430 -0.000000491 0.000003771 9 7 -0.000000760 0.000001311 -0.000003514 10 6 0.000000173 -0.000000239 0.000000798 11 6 0.000000031 0.000000171 -0.000000584 12 6 0.000000605 -0.000000543 0.000001265 13 6 -0.000000277 0.000000337 0.000000772 14 6 -0.000000381 0.000000243 -0.000001407 15 6 0.000000401 -0.000000890 -0.000000507 16 6 -0.000000124 -0.000000492 0.000001824 17 6 -0.000000934 0.000001062 0.000001399 18 6 0.000000027 -0.000000942 -0.000002071 19 6 0.000000407 -0.000000168 0.000002073 20 6 -0.000001209 0.000001298 0.000002196 21 6 0.000000568 -0.000000968 0.000003226 22 6 0.000001417 -0.000001557 -0.000001797 23 6 -0.000000388 0.000000803 0.000001859 24 6 0.000000404 -0.000000178 -0.000002125 25 6 -0.000000637 0.000000376 0.000004278 26 6 0.000000914 -0.000000767 -0.000002783 27 6 -0.000000435 0.000000748 -0.000002403 28 6 0.000000214 -0.000000477 -0.000002923 29 6 -0.000000667 0.000000943 -0.000002038 30 6 -0.000000187 0.000000620 -0.000003125 31 6 -0.000000947 0.000000773 -0.000002930 32 1 0.000000604 -0.000000718 -0.000000612 33 1 0.000000512 -0.000000753 0.000000899 34 1 0.000000933 -0.000001499 0.000001072 35 1 -0.000000658 0.000001152 -0.000001340 36 1 -0.000000567 0.000000888 -0.000000858 37 1 -0.000000284 0.000000434 -0.000002053 38 1 -0.000000641 0.000000913 0.000001342 39 1 -0.000001103 0.000001581 0.000001441 40 1 0.000000417 -0.000000706 0.000002025 41 1 -0.000001513 0.000002010 0.000002268 42 1 0.000000963 -0.000001411 0.000003177 43 1 0.000001634 -0.000002106 -0.000002292 44 1 -0.000000513 0.000000643 0.000004247 45 1 0.000001040 -0.000001473 -0.000003099 46 1 -0.000000583 0.000000945 -0.000001411 47 1 0.000000608 -0.000000750 -0.000003610 48 1 -0.000001206 0.000001692 -0.000002090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000097 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= 4.18D-11 DEPred=-2.63D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00160 0.00250 0.00299 0.00341 0.00620 Eigenvalues --- 0.00669 0.01012 0.01251 0.01503 0.01546 Eigenvalues --- 0.01817 0.01904 0.01941 0.02047 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02175 0.02178 Eigenvalues --- 0.02187 0.02197 0.02201 0.02222 0.02230 Eigenvalues --- 0.02245 0.02257 0.02270 0.02319 0.02439 Eigenvalues --- 0.02476 0.02511 0.02754 0.03587 0.04053 Eigenvalues --- 0.04941 0.05086 0.05433 0.05614 0.05667 Eigenvalues --- 0.05681 0.05951 0.06607 0.06705 0.06976 Eigenvalues --- 0.07863 0.08520 0.08780 0.09222 0.12626 Eigenvalues --- 0.13977 0.14907 0.15544 0.15964 0.15986 Eigenvalues --- 0.16001 0.16003 0.16010 0.16012 0.16024 Eigenvalues --- 0.16053 0.16096 0.16172 0.16377 0.17287 Eigenvalues --- 0.17917 0.19719 0.21282 0.21995 0.22145 Eigenvalues --- 0.22516 0.22776 0.22993 0.23841 0.24189 Eigenvalues --- 0.24527 0.24802 0.24971 0.25031 0.25188 Eigenvalues --- 0.25375 0.25829 0.25928 0.26456 0.27905 Eigenvalues --- 0.28372 0.29038 0.30724 0.32219 0.32300 Eigenvalues --- 0.33085 0.33693 0.34214 0.34452 0.34463 Eigenvalues --- 0.34606 0.34634 0.34913 0.35129 0.35340 Eigenvalues --- 0.35370 0.35419 0.35479 0.35562 0.35576 Eigenvalues --- 0.35722 0.35931 0.36042 0.36157 0.36258 Eigenvalues --- 0.37387 0.41117 0.41983 0.42288 0.42421 Eigenvalues --- 0.43358 0.44879 0.45410 0.45661 0.46103 Eigenvalues --- 0.46572 0.46773 0.47264 0.47482 0.47742 Eigenvalues --- 0.49318 0.49374 0.49872 0.50234 0.52438 Eigenvalues --- 0.53082 0.54004 0.55219 0.56561 0.61413 Eigenvalues --- 0.63484 0.67123 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.01227569D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51123 0.48877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.683436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632375 2.627217 2 9 0 -3.562716 -1.019390 1.751028 3 9 0 -6.953507 -0.906461 -1.481387 4 8 0 -0.769919 0.276128 -1.203121 5 7 0 -2.139452 1.986225 0.764316 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855721 2.696814 -0.348940 8 7 0 -3.727018 3.486209 0.631610 9 7 0 8.614126 0.926854 -1.746303 10 6 0 -1.497959 -0.215960 -0.101466 11 6 0 -0.872971 -1.582250 0.305328 12 6 0 -1.382472 0.793794 1.068545 13 6 0 -2.971774 -0.418662 -0.466349 14 6 0 -0.802244 -2.536018 -0.888551 15 6 0 0.489480 -1.405532 0.914392 16 6 0 -3.934363 -0.804112 0.467463 17 6 0 -3.417753 -0.207620 -1.772131 18 6 0 2.656132 -0.963918 1.077844 19 6 0 -5.274464 -0.974715 0.158354 20 6 0 -4.752260 -0.367604 -2.134343 21 6 0 -3.261640 2.458896 1.325457 22 6 0 2.412124 -1.233187 2.402277 23 6 0 -5.660249 -0.748764 -1.156405 24 6 0 3.943310 -0.572076 0.491431 25 6 0 -2.836584 3.584768 -0.383135 26 6 0 5.139768 -0.644754 1.221757 27 6 0 3.983327 -0.109714 -0.833257 28 6 0 6.342744 -0.258780 0.652452 29 6 0 5.180907 0.277418 -1.414436 30 6 0 6.368262 0.205829 -0.671541 31 6 0 7.606037 0.603041 -1.263877 32 1 0 -1.530802 -2.008694 1.069481 33 1 0 -0.332058 1.063930 1.199491 34 1 0 -1.766362 0.383442 2.001125 35 1 0 -0.133947 -2.135059 -1.652023 36 1 0 -1.794045 -2.674797 -1.326890 37 1 0 -0.424291 -3.510975 -0.570041 38 1 0 -0.985779 1.225713 -1.277564 39 1 0 -2.686396 0.084267 -2.517596 40 1 0 -5.988678 -1.270782 0.917954 41 1 0 -5.088639 -0.201824 -3.152056 42 1 0 -3.687838 2.036037 2.224126 43 1 0 3.095439 -1.208809 3.239825 44 1 0 -2.900925 4.328220 -1.165550 45 1 0 5.137316 -1.016738 2.241290 46 1 0 3.057955 -0.056538 -1.396692 47 1 0 7.264296 -0.319342 1.222358 48 1 0 5.204640 0.636847 -2.438255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545420 4.266741 6.301802 0.000000 5 N 4.998345 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332835 8.687362 3.058258 4.821424 7 N 5.869597 4.597158 6.344561 2.787168 1.350844 8 N 7.094659 4.645483 5.845557 4.734479 2.188133 9 N 9.345173 12.817748 15.677450 9.422250 11.093463 10 C 3.815709 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593714 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391006 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255424 9.944755 4.298645 5.639085 19 C 6.554955 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517134 5.730086 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040072 5.810712 23 C 7.506173 3.595282 1.342758 4.996791 4.854415 24 C 3.975696 7.624112 11.079009 5.079910 6.604496 25 C 7.016485 5.126421 6.190828 3.986299 2.087577 26 C 4.702662 8.726609 12.394466 6.453872 7.753603 27 C 4.966884 8.028001 10.984955 4.783202 6.665856 28 C 6.077045 9.995175 13.481953 7.370160 8.774977 29 C 6.285576 9.388972 12.192213 5.954576 7.826534 30 C 6.759459 10.295354 13.392631 7.158292 8.809807 31 C 8.183990 11.681736 14.639201 8.382553 10.049941 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241229 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292896 6.379516 3.357321 2.058593 35 H 4.400843 4.958016 6.931448 2.533732 5.181287 36 H 4.822373 3.916905 5.456275 3.126038 5.120310 37 H 3.893460 4.630882 7.088350 3.855179 5.911133 38 H 5.144991 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781118 3.094368 5.749237 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073368 6.613658 44 H 7.958093 6.127097 6.627598 4.578432 3.128764 45 H 4.435178 8.713834 12.651423 6.959231 8.009407 46 H 4.893489 7.393815 10.047831 3.847175 5.987978 47 H 6.780615 10.862492 14.484504 8.413450 9.693086 48 H 7.109493 9.856964 12.293004 6.111549 8.124837 6 7 8 9 10 6 N 0.000000 7 N 5.117239 0.000000 8 N 6.985539 2.255300 0.000000 9 N 7.603008 10.709952 12.826091 0.000000 10 C 3.191372 2.945079 4.383168 10.308530 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572410 2.419652 3.596792 10.386195 1.549796 13 C 4.631537 3.311427 4.126006 11.733787 1.531782 14 C 3.005301 5.365028 6.865305 10.069521 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501210 4.152559 4.298463 12.859299 2.570149 17 C 5.440898 3.591818 4.417917 12.085273 2.544956 18 C 1.375836 5.982766 7.794060 6.859192 4.382544 19 C 6.832320 5.042348 4.745356 14.146965 3.860726 20 C 6.783245 4.579111 4.853194 13.434525 3.840059 21 C 6.065887 2.199277 1.324150 12.361905 3.507354 22 C 2.314976 6.420950 7.943364 7.767967 4.753128 23 C 7.360893 5.196002 4.986921 14.384487 4.326827 24 C 2.449016 6.709740 8.678897 5.391732 5.485048 25 C 6.431131 1.323528 1.353623 11.833913 4.039405 26 C 3.734806 7.910122 9.799644 4.832235 6.781903 27 C 2.828079 6.496587 8.632840 4.832435 5.530941 28 C 4.870237 8.772294 10.743626 3.509834 7.876983 29 C 4.212189 7.516840 9.686783 3.509829 6.824556 30 C 5.063536 8.599009 10.694568 2.592083 7.898122 31 C 6.457914 9.733748 11.846673 1.163544 9.214375 32 H 3.327943 4.925372 5.933722 10.930034 2.141516 33 H 2.999948 2.717627 4.209000 9.419698 2.165626 34 H 4.023499 3.298860 3.917513 11.049572 2.202773 35 H 2.764488 5.292403 7.051510 9.268926 2.819166 36 H 4.039541 5.460255 6.747600 11.021698 2.763188 37 H 3.252042 6.374521 7.830234 10.137599 3.497063 38 H 3.752555 1.945065 4.033508 9.615987 1.929756 39 H 5.199207 3.495496 4.751169 11.358109 2.709281 40 H 7.576729 5.867552 5.275041 15.005658 4.724238 41 H 7.518902 5.168299 5.456347 13.820848 4.711611 42 H 6.403629 3.227065 2.154215 12.974317 3.908380 43 H 3.358867 7.255832 8.682851 7.738116 5.766219 44 H 7.142467 2.102567 2.149697 12.020939 4.873413 45 H 4.093907 8.330805 10.071942 5.636192 7.082134 46 H 2.452415 5.729130 7.918392 5.653347 4.739133 47 H 5.836997 9.733492 11.646467 3.491130 8.862297 48 H 4.845975 7.645743 9.864961 3.491060 7.149315 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404539 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528346 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154005 6.680756 8.288421 6.583144 4.722122 27 C 5.200805 5.764111 6.971621 5.365790 4.115870 28 C 7.344291 7.807689 9.382831 7.655805 5.970289 29 C 6.562422 7.036318 8.237086 6.632501 5.501385 30 C 7.522430 7.965392 9.363138 7.679907 6.298551 31 C 8.895587 9.288157 10.656922 8.982969 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187898 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728876 39 H 3.746290 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969634 2.862385 3.711732 6.238518 5.568643 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339661 6.867386 8.570084 6.883494 4.849144 46 H 4.547180 5.149548 6.111816 4.615968 3.709172 47 H 8.285589 8.719479 10.374908 8.627783 6.868244 48 H 7.027730 7.464069 8.476807 6.967877 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090200 6.840833 4.147683 4.709700 22 C 6.648722 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709850 1.467735 9.232574 9.085672 25 C 4.603357 4.080353 7.279763 5.198592 4.728403 26 C 9.106822 9.076653 2.508191 10.473583 10.449518 27 C 8.053811 7.461036 2.478592 9.350841 8.835712 28 C 10.293228 10.057263 3.777470 11.649730 11.440156 29 C 9.370133 8.619754 3.758572 10.646891 9.980086 30 C 10.414480 9.856385 4.267149 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054476 12.426880 32 H 2.755096 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909060 4.160999 4.714475 4.188935 5.155749 35 H 4.550472 3.809571 4.075327 5.572143 4.968434 36 H 3.361566 2.986910 5.339844 4.148439 3.837467 37 H 4.552376 4.617141 4.323429 5.521535 5.573072 38 H 3.982393 2.865928 4.858596 5.029569 4.178410 39 H 3.355178 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348594 4.590971 7.110531 3.981134 5.089867 43 H 7.567555 8.279116 2.219712 8.922194 9.548596 44 H 5.484118 4.605312 7.995025 5.958819 5.139724 45 H 9.245920 9.484273 2.740924 10.618171 10.833801 46 H 7.275057 6.488342 2.666108 8.525868 7.851137 47 H 11.234537 11.094396 4.655269 12.600878 12.476673 48 H 9.697470 8.689218 4.628206 10.915637 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711905 8.835275 0.000000 24 C 7.860896 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229774 8.000699 0.000000 26 C 8.956956 3.029839 11.059242 1.403627 9.169882 27 C 7.984194 3.768229 9.670128 1.403630 7.769363 28 C 10.004144 4.411477 12.148411 2.425153 10.005267 29 C 9.140156 4.951301 10.892671 2.426028 8.733974 30 C 10.089565 5.212499 12.076068 2.799649 9.809669 31 C 11.324983 6.617336 13.335414 4.228188 10.895629 32 H 4.797988 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632131 3.889984 34 H 2.645731 4.498239 5.139479 5.982686 4.132621 35 H 6.304941 4.871673 5.719044 4.864292 6.452190 36 H 5.961844 5.803169 4.322754 6.375340 6.415584 37 H 6.876251 4.697685 5.948856 5.370269 7.496910 38 H 3.670968 5.579710 5.075816 5.536904 3.128998 39 H 4.553991 7.206645 3.374994 7.310132 4.102681 40 H 4.638242 8.531009 2.164101 9.965666 5.933371 41 H 5.519554 9.390195 2.146743 9.746188 5.203552 42 H 1.080768 6.923084 4.803490 8.248569 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478627 5.778384 8.579162 1.081218 45 H 9.135713 2.738510 11.322701 2.164574 9.573116 46 H 7.326308 4.029114 8.748943 2.148171 7.002285 47 H 10.886899 5.076504 13.148641 3.409850 10.947487 48 H 9.442632 5.892870 11.027641 3.411086 8.807670 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732450 4.912439 6.826551 6.151747 7.009378 34 H 7.025612 6.429296 8.245542 7.742211 8.564274 35 H 6.188028 4.660939 7.125908 5.841590 6.979959 36 H 7.661229 6.340454 8.715633 7.574509 8.680480 37 H 6.510340 5.573595 7.606841 6.817857 7.743624 38 H 6.875142 5.164571 7.722430 6.240673 7.449117 39 H 8.704199 6.881848 9.575607 7.946617 9.241727 40 H 11.150181 10.190962 12.375727 11.515059 12.545949 41 H 11.133137 9.364074 12.047989 10.426532 11.729438 42 H 9.279979 8.532210 10.409078 9.746102 10.623544 43 H 2.927463 4.311189 4.259347 5.312268 5.292575 44 H 9.751023 8.197475 10.478125 9.043613 10.156573 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324298 3.300744 0.000000 34 H 9.927250 2.577938 1.778457 0.000000 35 H 8.219197 3.061658 4.289978 4.727908 0.000000 36 H 9.955386 2.501116 4.743215 4.519875 1.775655 37 H 9.049458 2.483797 4.906069 4.855773 1.774296 38 H 8.614360 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310801 4.507703 4.621126 3.491363 40 H 13.895606 4.521077 6.125969 4.662368 6.452103 41 H 12.859542 5.808990 6.569867 6.159167 5.525981 42 H 11.906773 4.727141 3.640896 2.544183 6.712132 43 H 6.626584 5.172264 4.590865 5.263720 5.934395 44 H 11.148222 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842580 5.943785 7.048329 6.647913 46 H 4.597579 5.563237 4.414499 5.917159 3.817550 47 H 2.673750 8.957177 7.721305 9.091378 8.142045 48 H 2.673390 8.041721 6.638571 8.268444 6.066477 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672884 2.394301 0.000000 40 H 4.960396 6.180210 6.006812 4.954214 0.000000 41 H 4.505683 6.274825 4.731283 2.501032 4.303223 42 H 6.195815 7.016228 4.496619 5.224579 4.234974 43 H 6.849164 5.674817 6.556679 8.261329 9.376359 44 H 7.091788 8.242652 3.647722 4.459281 6.724881 45 H 7.970246 6.712397 7.409670 9.223322 11.207297 46 H 5.513806 4.974186 4.243836 5.854384 9.416663 47 H 9.700534 8.515491 8.757884 10.637970 13.290569 48 H 7.822001 7.237370 6.325761 7.910757 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989458 0.000000 43 H 10.433086 7.587721 0.000000 44 H 5.408659 4.166922 9.274826 0.000000 45 H 11.589755 9.338258 2.281057 10.236623 0.000000 46 H 8.334831 7.936933 4.777700 7.401876 4.298911 47 H 13.105125 11.247248 4.716004 11.429508 2.459396 48 H 10.352027 10.137637 6.332122 8.997010 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356873813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814304619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2812 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2345 2236. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001321 -0.000001730 -0.000001414 2 9 0.000000852 -0.000001222 0.000001060 3 9 -0.000000692 0.000000877 0.000002715 4 8 -0.000000576 0.000000773 0.000000564 5 7 0.000000252 -0.000000505 0.000002415 6 7 0.000000127 -0.000000183 -0.000001492 7 7 -0.000000162 0.000000189 0.000002735 8 7 0.000000229 -0.000000510 0.000004157 9 7 -0.000000855 0.000001227 -0.000003425 10 6 -0.000000076 0.000000023 0.000000618 11 6 0.000000153 -0.000000255 -0.000000645 12 6 0.000000498 -0.000000736 0.000001216 13 6 -0.000000227 0.000000249 0.000001134 14 6 -0.000000379 0.000000582 -0.000001268 15 6 0.000000423 -0.000000604 -0.000001118 16 6 0.000000266 -0.000000350 0.000001256 17 6 -0.000000768 0.000001116 0.000001597 18 6 0.000000552 -0.000000686 -0.000001834 19 6 0.000000085 -0.000000190 0.000001863 20 6 -0.000000990 0.000001344 0.000002024 21 6 0.000000677 -0.000001000 0.000003192 22 6 0.000001132 -0.000001591 -0.000001852 23 6 -0.000000535 0.000000665 0.000002278 24 6 0.000000293 -0.000000279 -0.000002223 25 6 -0.000000184 0.000000223 0.000003674 26 6 0.000000586 -0.000000749 -0.000002825 27 6 -0.000000393 0.000000569 -0.000001913 28 6 0.000000314 -0.000000357 -0.000003148 29 6 -0.000000638 0.000000985 -0.000002255 30 6 -0.000000326 0.000000503 -0.000002845 31 6 -0.000000545 0.000000946 -0.000003201 32 1 0.000000550 -0.000000743 -0.000000572 33 1 0.000000565 -0.000000809 0.000000893 34 1 0.000000965 -0.000001347 0.000001097 35 1 -0.000000753 0.000001074 -0.000001316 36 1 -0.000000574 0.000000843 -0.000000891 37 1 -0.000000213 0.000000353 -0.000002099 38 1 -0.000000597 0.000000824 0.000001299 39 1 -0.000001190 0.000001622 0.000001355 40 1 0.000000467 -0.000000699 0.000002015 41 1 -0.000001489 0.000002015 0.000002287 42 1 0.000001047 -0.000001517 0.000003086 43 1 0.000001548 -0.000002123 -0.000002261 44 1 -0.000000602 0.000000743 0.000004253 45 1 0.000001083 -0.000001428 -0.000003079 46 1 -0.000000665 0.000000943 -0.000001470 47 1 0.000000596 -0.000000726 -0.000003620 48 1 -0.000001151 0.000001653 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= -3.59D-11 DEPred=-2.68D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00121 0.00204 0.00319 0.00377 0.00607 Eigenvalues --- 0.00671 0.01015 0.01230 0.01500 0.01547 Eigenvalues --- 0.01820 0.01902 0.01939 0.02044 0.02065 Eigenvalues --- 0.02123 0.02130 0.02166 0.02174 0.02177 Eigenvalues --- 0.02188 0.02197 0.02201 0.02222 0.02228 Eigenvalues --- 0.02245 0.02257 0.02270 0.02317 0.02447 Eigenvalues --- 0.02484 0.02511 0.02747 0.03548 0.04071 Eigenvalues --- 0.04948 0.05186 0.05412 0.05618 0.05668 Eigenvalues --- 0.05683 0.05951 0.06630 0.06711 0.07010 Eigenvalues --- 0.07883 0.08523 0.08803 0.09224 0.12724 Eigenvalues --- 0.14257 0.14939 0.15655 0.15966 0.15988 Eigenvalues --- 0.16001 0.16004 0.16011 0.16012 0.16026 Eigenvalues --- 0.16054 0.16103 0.16167 0.16379 0.17299 Eigenvalues --- 0.17923 0.19853 0.21120 0.22078 0.22263 Eigenvalues --- 0.22529 0.22793 0.23258 0.23925 0.24222 Eigenvalues --- 0.24656 0.24786 0.24968 0.25034 0.25211 Eigenvalues --- 0.25388 0.25843 0.25935 0.26497 0.27915 Eigenvalues --- 0.28574 0.29014 0.30778 0.32258 0.32364 Eigenvalues --- 0.33108 0.33751 0.34238 0.34455 0.34472 Eigenvalues --- 0.34632 0.34638 0.34908 0.35193 0.35341 Eigenvalues --- 0.35368 0.35426 0.35486 0.35563 0.35613 Eigenvalues --- 0.35718 0.35928 0.36057 0.36175 0.36270 Eigenvalues --- 0.37485 0.41221 0.42039 0.42355 0.42797 Eigenvalues --- 0.43342 0.44807 0.45377 0.45724 0.46199 Eigenvalues --- 0.46577 0.46815 0.47310 0.47477 0.47748 Eigenvalues --- 0.49380 0.49531 0.49881 0.50374 0.52438 Eigenvalues --- 0.53215 0.54080 0.55482 0.56632 0.61474 Eigenvalues --- 0.63480 0.67351 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.03053712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70136 0.29864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 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3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.443890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632364 2.627219 2 9 0 -3.562718 -1.019398 1.751024 3 9 0 -6.953503 -0.906466 -1.481398 4 8 0 -0.769918 0.276138 -1.203115 5 7 0 -2.139461 1.986225 0.764324 6 7 0 1.556498 -1.068162 0.257566 7 7 0 -1.855727 2.696818 -0.348929 8 7 0 -3.727032 3.486204 0.631618 9 7 0 8.614133 0.926832 -1.746312 10 6 0 -1.497960 -0.215956 -0.101462 11 6 0 -0.872969 -1.582245 0.305328 12 6 0 -1.382478 0.793795 1.068552 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802240 -2.536011 -0.888553 15 6 0 0.489482 -1.405526 0.914393 16 6 0 -3.934363 -0.804116 0.467459 17 6 0 -3.417751 -0.207615 -1.772132 18 6 0 2.656134 -0.963913 1.077845 19 6 0 -5.274463 -0.974722 0.158347 20 6 0 -4.752256 -0.367601 -2.134347 21 6 0 -3.261652 2.458890 1.325463 22 6 0 2.412125 -1.233177 2.402278 23 6 0 -5.660246 -0.748767 -1.156412 24 6 0 3.943313 -0.572075 0.491430 25 6 0 -2.836594 3.584770 -0.383124 26 6 0 5.139769 -0.644741 1.221760 27 6 0 3.983333 -0.109730 -0.833264 28 6 0 6.342746 -0.258773 0.652453 29 6 0 5.180913 0.277396 -1.414445 30 6 0 6.368266 0.205819 -0.671546 31 6 0 7.606042 0.603024 -1.263884 32 1 0 -1.530799 -2.008693 1.069480 33 1 0 -0.332065 1.063934 1.199501 34 1 0 -1.766369 0.383440 2.001129 35 1 0 -0.133946 -2.135048 -1.652025 36 1 0 -1.794041 -2.674791 -1.326891 37 1 0 -0.424284 -3.510967 -0.570046 38 1 0 -0.985780 1.225722 -1.277556 39 1 0 -2.686393 0.084277 -2.517594 40 1 0 -5.988678 -1.270793 0.917944 41 1 0 -5.088634 -0.201817 -3.152060 42 1 0 -3.687851 2.036027 2.224129 43 1 0 3.095440 -1.208798 3.239826 44 1 0 -2.900935 4.328223 -1.165537 45 1 0 5.137315 -1.016712 2.241298 46 1 0 3.057962 -0.056563 -1.396702 47 1 0 7.264296 -0.319327 1.222362 48 1 0 5.204648 0.636811 -2.438269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545415 4.266741 6.301803 0.000000 5 N 4.998339 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058259 4.821431 7 N 5.869590 4.597160 6.344562 2.787169 1.350844 8 N 7.094654 4.645484 5.845554 4.734478 2.188133 9 N 9.345173 12.817756 15.677451 9.422255 11.093484 10 C 3.815706 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593708 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952755 4.109467 6.391003 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255427 9.944755 4.298644 5.639091 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884148 3.517134 5.730083 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040068 5.810712 23 C 7.506174 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624117 11.079010 5.079911 6.604506 25 C 7.016478 5.126422 6.190827 3.986299 2.087577 26 C 4.702662 8.726613 12.394466 6.453870 7.753607 27 C 4.966884 8.028008 10.984956 4.783208 6.665877 28 C 6.077045 9.995180 13.481953 7.370160 8.774985 29 C 6.285576 9.388980 12.192214 5.954583 7.826558 30 C 6.759460 10.295361 13.392632 7.158295 8.809824 31 C 8.183991 11.681743 14.639202 8.382557 10.049960 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241221 3.883500 7.410340 2.566106 2.075254 34 H 3.293693 2.292897 6.379515 3.357321 2.058593 35 H 4.400846 4.958013 6.931442 2.533732 5.181286 36 H 4.822375 3.916900 5.456272 3.126041 5.120310 37 H 3.893465 4.630880 7.088349 3.855179 5.911134 38 H 5.144985 4.566560 6.340465 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781116 3.094367 5.749232 4.832964 2.128620 43 H 2.449356 6.825208 11.106872 6.073364 6.613657 44 H 7.958086 6.127099 6.627598 4.578432 3.128764 45 H 4.435178 8.713837 12.651423 6.959227 8.009404 46 H 4.893490 7.393824 10.047833 3.847185 5.988006 47 H 6.780615 10.862496 14.484505 8.413449 9.693091 48 H 7.109493 9.856973 12.293005 6.111558 8.124867 6 7 8 9 10 6 N 0.000000 7 N 5.117245 0.000000 8 N 6.985546 2.255300 0.000000 9 N 7.603008 10.709972 12.826117 0.000000 10 C 3.191375 2.945079 4.383167 10.308536 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572417 2.419652 3.596792 10.386211 1.549796 13 C 4.631539 3.311427 4.126004 11.733792 1.531782 14 C 3.005298 5.365028 6.865304 10.069514 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501212 4.152560 4.298462 12.859305 2.570148 17 C 5.440898 3.591818 4.417913 12.085274 2.544956 18 C 1.375836 5.982770 7.794066 6.859192 4.382546 19 C 6.832321 5.042350 4.745354 14.146969 3.860726 20 C 6.783245 4.579111 4.853190 13.434526 3.840059 21 C 6.065895 2.199277 1.324150 12.361928 3.507353 22 C 2.314976 6.420947 7.943365 7.767968 4.753127 23 C 7.360893 5.196003 4.986917 14.384489 4.326827 24 C 2.449016 6.709749 8.678909 5.391732 5.485052 25 C 6.431137 1.323528 1.353623 11.833937 4.039404 26 C 3.734807 7.910124 9.799650 4.832235 6.781904 27 C 2.828079 6.496608 8.632864 4.832435 5.530948 28 C 4.870237 8.772300 10.743636 3.509834 7.876985 29 C 4.212188 7.516864 9.686811 3.509829 6.824563 30 C 5.063535 8.599025 10.694588 2.592083 7.898127 31 C 6.457914 9.733766 11.846696 1.163544 9.214381 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999958 2.717626 4.209000 9.419717 2.165626 34 H 4.023506 3.298860 3.917513 11.049588 2.202773 35 H 2.764486 5.292403 7.051508 9.268920 2.819165 36 H 4.039539 5.460257 6.747597 11.021692 2.763189 37 H 3.252036 6.374521 7.830232 10.137586 3.497063 38 H 3.752557 1.945066 4.033507 9.615997 1.929756 39 H 5.199207 3.495495 4.751165 11.358109 2.709281 40 H 7.576731 5.867554 5.275040 15.005662 4.724237 41 H 7.518902 5.168299 5.456342 13.820846 4.711611 42 H 6.403636 3.227065 2.154215 12.974341 3.908379 43 H 3.358867 7.255829 8.682851 7.738117 5.766218 44 H 7.142472 2.102567 2.149697 12.020962 4.873413 45 H 4.093909 8.330800 10.071939 5.636192 7.082134 46 H 2.452413 5.729160 7.918422 5.653347 4.739143 47 H 5.836998 9.733494 11.646473 3.491130 8.862299 48 H 4.845974 7.645775 9.864996 3.491060 7.149324 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486853 17 C 3.561090 3.635195 1.395888 3.611514 4.890693 18 C 3.665200 4.404544 5.861329 4.277682 2.217233 19 C 4.445654 4.370776 2.449864 4.851227 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402193 5.991628 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183263 6.522172 24 C 4.924596 5.528355 6.982785 5.318051 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680761 8.288422 6.583145 4.722122 27 C 5.200804 5.764129 6.971625 5.365781 4.115870 28 C 7.344291 7.807696 9.382832 7.655804 5.970289 29 C 6.562421 7.036337 8.237091 6.632491 5.501385 30 C 7.522430 7.965406 9.363141 7.679901 6.298551 31 C 8.895586 9.288172 10.656926 8.982963 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077378 35 H 2.164019 4.187898 3.522084 1.090998 2.739957 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615206 4.907568 40 H 5.161664 5.049980 3.426969 5.635898 6.479562 41 H 5.624139 5.704419 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568645 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339663 6.867384 8.570084 6.883499 4.849145 46 H 4.547178 5.149572 6.111822 4.615954 3.709171 47 H 8.285590 8.719484 10.374909 8.627784 6.868244 48 H 7.027729 7.464092 8.476813 6.967864 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090196 6.840840 4.147681 4.709696 22 C 6.648724 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085672 25 C 4.603358 4.080351 7.279767 5.198592 4.728401 26 C 9.106824 9.076652 2.508191 10.473585 10.449518 27 C 8.053817 7.461038 2.478592 9.350844 8.835713 28 C 10.293230 10.057262 3.777470 11.649733 11.440156 29 C 9.370138 8.619756 3.758572 10.646895 9.980087 30 C 10.414484 9.856386 4.267150 11.731818 11.230967 31 C 11.754086 11.065237 5.695662 13.054480 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468656 3.613350 5.446781 5.718559 34 H 2.909061 4.160998 4.714483 4.188935 5.155749 35 H 4.550468 3.809567 4.075327 5.572138 4.968430 36 H 3.361562 2.986911 5.339843 4.148434 3.837467 37 H 4.552375 4.617141 4.323425 5.521534 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590967 7.110539 3.981130 5.089862 43 H 7.567557 8.279114 2.219712 8.922196 9.548595 44 H 5.484119 4.605310 7.995029 5.958820 5.139722 45 H 9.245921 9.484272 2.740925 10.618172 10.833800 46 H 7.275063 6.488345 2.666107 8.525873 7.851138 47 H 11.234539 11.094395 4.655269 12.600879 12.476672 48 H 9.697477 8.689221 4.628206 10.915642 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860908 2.536322 9.745509 0.000000 25 C 2.089868 7.649845 5.229773 8.000709 0.000000 26 C 8.956962 3.029838 11.059243 1.403628 9.169885 27 C 7.984217 3.768230 9.670130 1.403630 7.769386 28 C 10.004154 4.411477 12.148412 2.425153 10.005275 29 C 9.140182 4.951302 10.892673 2.426029 8.734000 30 C 10.089584 5.212500 12.076069 2.799649 9.809687 31 C 11.325005 6.617337 13.335415 4.228188 10.895650 32 H 4.797987 4.233724 4.857401 5.688929 5.924692 33 H 3.247191 3.775443 6.101289 4.632142 3.889984 34 H 2.645731 4.498242 5.139479 5.982697 4.132621 35 H 6.304939 4.871675 5.719039 4.864290 6.452188 36 H 5.961841 5.803170 4.322751 6.375338 6.415584 37 H 6.876250 4.697686 5.948855 5.370263 7.496910 38 H 3.670968 5.579706 5.075817 5.536907 3.128997 39 H 4.553987 7.206643 3.374994 7.310131 4.102678 40 H 4.638241 8.531011 2.164101 9.965669 5.933372 41 H 5.519550 9.390194 2.146743 9.746187 5.203549 42 H 1.080768 6.923088 4.803485 8.248582 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478625 5.778383 8.579172 1.081219 45 H 9.135711 2.738509 11.322701 2.164574 9.573111 46 H 7.326337 4.029115 8.748945 2.148171 7.002316 47 H 10.886905 5.076504 13.148642 3.409850 10.947490 48 H 9.442664 5.892871 11.027643 3.411086 8.807704 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512866 8.386326 33 H 5.732455 4.912461 6.826560 6.151770 7.009395 34 H 7.025618 6.429313 8.245550 7.742229 8.564288 35 H 6.188030 4.660930 7.125908 5.841580 6.979954 36 H 7.661230 6.340446 8.715632 7.574501 8.680476 37 H 6.510339 5.573579 7.606837 6.817840 7.743613 38 H 6.875141 5.164582 7.722432 6.240686 7.449124 39 H 8.704197 6.881849 9.575606 7.946617 9.241727 40 H 11.150183 10.190967 12.375730 11.515064 12.545953 41 H 11.133135 9.364073 12.047987 10.426531 11.729436 42 H 9.279986 8.532232 10.409090 9.746126 10.623564 43 H 2.927462 4.311191 4.259348 5.312269 5.292577 44 H 9.751025 8.197498 10.478132 9.043640 10.156591 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324317 3.300743 0.000000 34 H 9.927266 2.577937 1.778457 0.000000 35 H 8.219191 3.061658 4.289981 4.727908 0.000000 36 H 9.955381 2.501116 4.743216 4.519874 1.775655 37 H 9.049446 2.483797 4.906070 4.855774 1.774296 38 H 8.614369 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310803 4.507702 4.621126 3.491361 40 H 13.895610 4.521078 6.125969 4.662368 6.452098 41 H 12.859540 5.808992 6.569867 6.159166 5.525977 42 H 11.906795 4.727139 3.640897 2.544183 6.712129 43 H 6.626585 5.172264 4.590863 5.263722 5.934397 44 H 11.148244 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842582 5.943782 7.048330 6.647919 46 H 4.597579 5.563235 4.414529 5.917180 3.817534 47 H 2.673750 8.957178 7.721311 9.091384 8.142047 48 H 2.673390 8.041719 6.638599 8.268466 6.066463 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822040 0.000000 39 H 3.134729 4.672886 2.394300 0.000000 40 H 4.960391 6.180208 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501032 4.303223 42 H 6.195810 7.016226 4.496618 5.224575 4.234971 43 H 6.849165 5.674818 6.556674 8.261326 9.376363 44 H 7.091789 8.242652 3.647722 4.459278 6.724883 45 H 7.970251 6.712403 7.409665 9.223320 11.207299 46 H 5.513794 4.974164 4.243854 5.854387 9.416668 47 H 9.700535 8.515490 8.757883 10.637968 13.290571 48 H 7.821990 7.237348 6.325779 7.910759 11.840341 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433085 7.587725 0.000000 44 H 5.408656 4.166922 9.274822 0.000000 45 H 11.589754 9.338258 2.281055 10.236616 0.000000 46 H 8.334830 7.936961 4.777702 7.401907 4.298911 47 H 13.105123 11.247256 4.716003 11.429510 2.459396 48 H 10.352026 10.137668 6.332124 8.997046 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354353097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811783892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1302 818. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001360 -0.000001731 -0.000001458 2 9 0.000000855 -0.000001221 0.000001100 3 9 -0.000000721 0.000000880 0.000002710 4 8 -0.000000585 0.000000790 0.000000548 5 7 0.000000075 -0.000000471 0.000002492 6 7 0.000000159 -0.000000120 -0.000001593 7 7 -0.000000103 0.000000092 0.000002714 8 7 0.000000198 -0.000000548 0.000004288 9 7 -0.000000823 0.000001258 -0.000003440 10 6 -0.000000128 -0.000000012 0.000000643 11 6 0.000000078 -0.000000180 -0.000000686 12 6 0.000000494 -0.000000702 0.000001204 13 6 -0.000000289 0.000000250 0.000001082 14 6 -0.000000373 0.000000562 -0.000001290 15 6 0.000000434 -0.000000662 -0.000000999 16 6 0.000000307 -0.000000314 0.000001136 17 6 -0.000000687 0.000001093 0.000001719 18 6 0.000000474 -0.000000733 -0.000001792 19 6 0.000000132 -0.000000189 0.000001950 20 6 -0.000000950 0.000001354 0.000001982 21 6 0.000000820 -0.000001051 0.000003163 22 6 0.000001087 -0.000001616 -0.000001784 23 6 -0.000000579 0.000000663 0.000002261 24 6 0.000000364 -0.000000275 -0.000002221 25 6 -0.000000194 0.000000278 0.000003609 26 6 0.000000672 -0.000000770 -0.000002802 27 6 -0.000000391 0.000000626 -0.000002017 28 6 0.000000310 -0.000000325 -0.000003287 29 6 -0.000000470 0.000001003 -0.000002168 30 6 -0.000000237 0.000000549 -0.000002908 31 6 -0.000000813 0.000000844 -0.000003071 32 1 0.000000569 -0.000000745 -0.000000568 33 1 0.000000569 -0.000000812 0.000000896 34 1 0.000000978 -0.000001350 0.000001079 35 1 -0.000000754 0.000001068 -0.000001305 36 1 -0.000000557 0.000000847 -0.000000882 37 1 -0.000000215 0.000000351 -0.000002092 38 1 -0.000000585 0.000000806 0.000001302 39 1 -0.000001209 0.000001605 0.000001356 40 1 0.000000451 -0.000000693 0.000002016 41 1 -0.000001503 0.000002008 0.000002270 42 1 0.000001062 -0.000001468 0.000003039 43 1 0.000001555 -0.000002115 -0.000002275 44 1 -0.000000602 0.000000754 0.000004230 45 1 0.000001067 -0.000001455 -0.000003083 46 1 -0.000000691 0.000000956 -0.000001456 47 1 0.000000571 -0.000000750 -0.000003622 48 1 -0.000001183 0.000001671 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004288 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000044 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= 3.14D-11 DEPred=-4.44D-12 R=-7.06D+00 Trust test=-7.06D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00158 0.00255 0.00298 0.00330 0.00630 Eigenvalues --- 0.00666 0.01012 0.01261 0.01506 0.01547 Eigenvalues --- 0.01819 0.01904 0.01944 0.02047 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02176 0.02179 Eigenvalues --- 0.02187 0.02197 0.02202 0.02222 0.02230 Eigenvalues --- 0.02245 0.02257 0.02270 0.02324 0.02439 Eigenvalues --- 0.02477 0.02512 0.02757 0.03579 0.04056 Eigenvalues --- 0.04944 0.05107 0.05429 0.05617 0.05667 Eigenvalues --- 0.05682 0.05953 0.06602 0.06705 0.06999 Eigenvalues --- 0.07854 0.08523 0.08806 0.09218 0.12637 Eigenvalues --- 0.13948 0.14900 0.15499 0.15963 0.15990 Eigenvalues --- 0.16001 0.16003 0.16010 0.16012 0.16032 Eigenvalues --- 0.16061 0.16106 0.16165 0.16373 0.17290 Eigenvalues --- 0.17924 0.19725 0.21266 0.21952 0.22126 Eigenvalues --- 0.22523 0.22784 0.23003 0.23863 0.24176 Eigenvalues --- 0.24565 0.24773 0.24969 0.25030 0.25255 Eigenvalues --- 0.25374 0.25828 0.25937 0.26466 0.27903 Eigenvalues --- 0.28356 0.29054 0.30735 0.32153 0.32246 Eigenvalues --- 0.33088 0.33713 0.34202 0.34452 0.34474 Eigenvalues --- 0.34625 0.34636 0.34905 0.35144 0.35338 Eigenvalues --- 0.35367 0.35415 0.35484 0.35563 0.35627 Eigenvalues --- 0.35718 0.35950 0.36031 0.36186 0.36245 Eigenvalues --- 0.37558 0.41150 0.41978 0.42357 0.42634 Eigenvalues --- 0.43374 0.44576 0.45259 0.45643 0.46175 Eigenvalues --- 0.46562 0.46581 0.47252 0.47471 0.47772 Eigenvalues --- 0.49098 0.49411 0.50074 0.50144 0.52494 Eigenvalues --- 0.53059 0.54001 0.55223 0.56576 0.61391 Eigenvalues --- 0.63548 0.67083 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.41516690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57766873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 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0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.264950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632393 2.627216 2 9 0 -3.562711 -1.019373 1.751036 3 9 0 -6.953515 -0.906456 -1.481367 4 8 0 -0.769921 0.276109 -1.203134 5 7 0 -2.139437 1.986227 0.764297 6 7 0 1.556492 -1.068169 0.257568 7 7 0 -1.855706 2.696806 -0.348965 8 7 0 -3.726995 3.486219 0.631589 9 7 0 8.614115 0.926894 -1.746286 10 6 0 -1.497959 -0.215968 -0.101472 11 6 0 -0.872974 -1.582257 0.305330 12 6 0 -1.382461 0.793794 1.068532 13 6 0 -2.971775 -0.418667 -0.466348 14 6 0 -0.802250 -2.536033 -0.888543 15 6 0 0.489478 -1.405541 0.914393 16 6 0 -3.934362 -0.804104 0.467471 17 6 0 -3.417758 -0.207634 -1.772130 18 6 0 2.656129 -0.963925 1.077846 19 6 0 -5.274466 -0.974704 0.158369 20 6 0 -4.752267 -0.367615 -2.134336 21 6 0 -3.261619 2.458908 1.325440 22 6 0 2.412123 -1.233203 2.402276 23 6 0 -5.660254 -0.748763 -1.156391 24 6 0 3.943305 -0.572075 0.491434 25 6 0 -2.836565 3.584766 -0.383162 26 6 0 5.139769 -0.644793 1.221746 27 6 0 3.983315 -0.109665 -0.833237 28 6 0 6.342744 -0.258809 0.652445 29 6 0 5.180892 0.277478 -1.414412 30 6 0 6.368254 0.205850 -0.671531 31 6 0 7.606026 0.603072 -1.263863 32 1 0 -1.530806 -2.008695 1.069485 33 1 0 -0.332046 1.063926 1.199471 34 1 0 -1.766349 0.383450 2.001115 35 1 0 -0.133952 -2.135081 -1.652017 36 1 0 -1.794051 -2.674811 -1.326882 37 1 0 -0.424301 -3.510990 -0.570028 38 1 0 -0.985775 1.225695 -1.277582 39 1 0 -2.686402 0.084243 -2.517600 40 1 0 -5.988678 -1.270761 0.917974 41 1 0 -5.088649 -0.201842 -3.152049 42 1 0 -3.687815 2.036057 2.224114 43 1 0 3.095439 -1.208826 3.239824 44 1 0 -2.900905 4.328212 -1.165582 45 1 0 5.137322 -1.016818 2.241265 46 1 0 3.057938 -0.056459 -1.396661 47 1 0 7.264300 -0.319403 1.222339 48 1 0 5.204620 0.636945 -2.438218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771405 4.686014 0.000000 4 O 4.545431 4.266741 6.301802 0.000000 5 N 4.998357 3.468860 6.048633 2.944633 0.000000 6 N 2.562168 5.332830 8.687362 3.058257 4.821411 7 N 5.869610 4.597157 6.344563 2.787168 1.350844 8 N 7.094670 4.645482 5.845563 4.734480 2.188133 9 N 9.345171 12.817734 15.677450 9.422243 11.093426 10 C 3.815716 2.887983 5.669566 1.409198 2.451676 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593725 2.916655 6.358417 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423577 2.826798 14 C 3.952746 4.109475 6.391010 2.829869 4.997078 15 C 1.749150 4.155639 7.834978 2.982944 4.293927 16 C 5.235165 1.353516 3.594958 3.737843 3.331037 17 C 6.233384 3.618374 3.615863 2.751146 3.588954 18 C 2.536709 6.255417 9.944754 4.298648 5.639075 19 C 6.554954 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358434 4.140120 4.557359 21 C 5.884163 3.517133 5.730090 4.167356 1.340747 22 C 1.712500 6.014024 10.144191 5.040081 5.810714 23 C 7.506172 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624104 11.079009 5.079910 6.604477 25 C 7.016497 5.126420 6.190833 3.986299 2.087577 26 C 4.702662 8.726605 12.394467 6.453879 7.753604 27 C 4.966882 8.027985 10.984953 4.783189 6.665806 28 C 6.077045 9.995169 13.481954 7.370164 8.774970 29 C 6.285574 9.388956 12.192211 5.954563 7.826482 30 C 6.759458 10.295342 13.392631 7.158287 8.809776 31 C 8.183989 11.681723 14.639201 8.382547 10.049906 32 H 2.797386 2.360489 6.093237 3.311205 4.052526 33 H 3.241245 3.883498 7.410341 2.566106 2.075254 34 H 3.293704 2.292896 6.379517 3.357321 2.058593 35 H 4.400838 4.958021 6.931455 2.533731 5.181286 36 H 4.822368 3.916914 5.456281 3.126033 5.120312 37 H 3.893450 4.630887 7.088354 3.855178 5.911134 38 H 5.145003 4.566559 6.340466 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331852 3.832436 40 H 6.973146 2.577306 2.611602 5.841860 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368730 42 H 5.781126 3.094367 5.749241 4.832966 2.128620 43 H 2.449357 6.825199 11.106869 6.073378 6.613661 44 H 7.958106 6.127097 6.627603 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959244 8.009429 46 H 4.893487 7.393794 10.047828 3.847149 5.987906 47 H 6.780615 10.862489 14.484506 8.413458 9.693091 48 H 7.109490 9.856944 12.293001 6.111528 8.124767 6 7 8 9 10 6 N 0.000000 7 N 5.117227 0.000000 8 N 6.985526 2.255300 0.000000 9 N 7.603009 10.709913 12.826045 0.000000 10 C 3.191367 2.945079 4.383169 10.308520 0.000000 11 C 2.483722 4.438946 5.825919 10.025459 1.556547 12 C 3.572396 2.419651 3.596792 10.386166 1.549796 13 C 4.631534 3.311428 4.126009 11.733781 1.531782 14 C 3.005306 5.365027 6.865308 10.069534 2.546801 15 C 1.297598 4.891340 6.464358 8.861670 2.529223 16 C 5.501207 4.152559 4.298466 12.859291 2.570148 17 C 5.440897 3.591821 4.417923 12.085272 2.544956 18 C 1.375836 5.982759 7.794049 6.859192 4.382542 19 C 6.832317 5.042350 4.745359 14.146959 3.860726 20 C 6.783245 4.579115 4.853201 13.434526 3.840059 21 C 6.065873 2.199277 1.324150 12.361862 3.507355 22 C 2.314976 6.420955 7.943365 7.767966 4.753131 23 C 7.360892 5.196005 4.986926 14.384485 4.326827 24 C 2.449016 6.709723 8.678876 5.391731 5.485043 25 C 6.431118 1.323528 1.353623 11.833869 4.039405 26 C 3.734804 7.910126 9.799646 4.832235 6.781905 27 C 2.828083 6.496535 8.632784 4.832435 5.530926 28 C 4.870235 8.772289 10.743617 3.509833 7.876981 29 C 4.212192 7.516784 9.686723 3.509829 6.824541 30 C 5.063536 8.598978 10.694530 2.592083 7.898113 31 C 6.457915 9.733712 11.846630 1.163544 9.214365 32 H 3.327944 4.925373 5.933724 10.930036 2.141516 33 H 2.999931 2.717626 4.208999 9.419663 2.165625 34 H 4.023485 3.298860 3.917513 11.049542 2.202773 35 H 2.764492 5.292402 7.051512 9.268940 2.819166 36 H 4.039545 5.460255 6.747604 11.021710 2.763188 37 H 3.252050 6.374521 7.830236 10.137621 3.497063 38 H 3.752548 1.945065 4.033508 9.615969 1.929757 39 H 5.199208 3.495500 4.751175 11.358110 2.709281 40 H 7.576726 5.867553 5.275044 15.005650 4.724237 41 H 7.518903 5.168303 5.456355 13.820852 4.711611 42 H 6.403615 3.227065 2.154214 12.974275 3.908381 43 H 3.358868 7.255839 8.682853 7.738112 5.766222 44 H 7.142455 2.102568 2.149698 12.020893 4.873414 45 H 4.093902 8.330831 10.071967 5.636192 7.082142 46 H 2.452421 5.729051 7.918313 5.653346 4.739109 47 H 5.836995 9.733500 11.646472 3.491130 8.862300 48 H 4.845979 7.645666 9.864878 3.491060 7.149294 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520285 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892228 3.854949 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827334 4.486850 17 C 3.561089 3.635196 1.395887 3.611516 4.890693 18 C 3.665199 4.404529 5.861326 4.277686 2.217232 19 C 4.445654 4.370776 2.449864 4.851236 5.829257 20 C 4.740910 4.791954 2.440275 4.675111 6.152066 21 C 4.803880 2.523855 3.402198 5.991632 5.401264 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074385 5.062536 2.795182 5.183269 6.522170 24 C 4.924597 5.528329 6.982780 5.318060 3.578056 25 C 5.570264 3.465740 4.006579 6.469778 6.135908 26 C 6.154002 6.680756 8.288422 6.583138 4.722120 27 C 5.200808 5.764071 6.971611 5.365813 4.115872 28 C 7.344290 7.807681 9.382830 7.655804 5.970287 29 C 6.562426 7.036278 8.237076 6.632524 5.501387 30 C 7.522431 7.965367 9.363133 7.679918 6.298551 31 C 8.895588 9.288129 10.656916 8.982982 7.708735 32 H 1.094772 2.806412 2.638819 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188150 2.618098 34 H 2.745508 1.088790 2.860912 4.219360 3.077370 35 H 2.164018 4.187896 3.522092 1.090998 2.739955 36 H 2.169371 4.235402 2.686585 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418294 2.703002 3.786242 3.728878 39 H 3.746288 3.881245 2.131195 3.615204 4.907570 40 H 5.161665 5.049979 3.426969 5.635908 6.479559 41 H 5.624138 5.704421 3.426537 5.380067 7.007163 42 H 4.969634 2.862385 3.711734 6.238520 5.568639 43 H 4.949647 5.364381 7.153401 5.830684 3.498193 44 H 6.419481 4.448488 4.798626 7.183242 6.978317 45 H 6.339656 6.867401 8.570088 6.883475 4.849140 46 H 4.547187 5.149490 6.111801 4.616007 3.709175 47 H 8.285587 8.719481 10.374910 8.627775 6.868242 48 H 7.027735 7.464016 8.476793 6.967910 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620625 6.751774 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440340 4.090204 6.840821 4.147686 4.709704 22 C 6.648720 7.243271 1.373378 8.011591 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881120 7.709851 1.467735 9.232570 9.085672 25 C 4.603359 4.080358 7.279754 5.198594 4.728408 26 C 9.106821 9.076656 2.508191 10.473581 10.449521 27 C 8.053800 7.461032 2.478592 9.350833 8.835710 28 C 10.293225 10.057265 3.777470 11.649728 11.440159 29 C 9.370121 8.619750 3.758572 10.646883 9.980085 30 C 10.414472 9.856385 4.267149 11.731809 11.230968 31 C 11.754073 11.065234 5.695662 13.054470 12.426881 32 H 2.755094 3.857355 4.315326 3.989268 4.830675 33 H 4.123354 4.468657 3.613331 5.446781 5.718560 34 H 2.909061 4.160999 4.714463 4.188936 5.155750 35 H 4.550478 3.809575 4.075329 5.572150 4.968440 36 H 3.361574 2.986910 5.339845 4.148448 3.837469 37 H 4.552380 4.617141 4.323433 5.521540 5.573073 38 H 3.982394 2.865930 4.858595 5.029570 4.178412 39 H 3.355177 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846559 2.167045 8.857447 3.404513 1.084608 42 H 3.348596 4.590975 7.110518 3.981136 5.089871 43 H 7.567552 8.279118 2.219711 8.922190 9.548597 44 H 5.484119 4.605317 7.995018 5.958822 5.139730 45 H 9.245921 9.484278 2.740924 10.618171 10.833804 46 H 7.275041 6.488333 2.666108 8.525857 7.851132 47 H 11.234536 11.094400 4.655269 12.600877 12.476677 48 H 9.697456 8.689211 4.628206 10.915627 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711909 8.835274 0.000000 24 C 7.860875 2.536321 9.745507 0.000000 25 C 2.089868 7.649850 5.229778 8.000680 0.000000 26 C 8.956955 3.029840 11.059243 1.403627 9.169886 27 C 7.984142 3.768226 9.670124 1.403630 7.769308 28 C 10.004134 4.411477 12.148411 2.425153 10.005261 29 C 9.140100 4.951298 10.892668 2.426028 8.733914 30 C 10.089530 5.212498 12.076066 2.799648 9.809634 31 C 11.324943 6.617334 13.335412 4.228187 10.895588 32 H 4.797989 4.233723 4.857396 5.688929 5.924694 33 H 3.247190 3.775447 6.101289 4.632110 3.889984 34 H 2.645731 4.498236 5.139480 5.982668 4.132621 35 H 6.304942 4.871671 5.719051 4.864298 6.452190 36 H 5.961848 5.803168 4.322760 6.375345 6.415586 37 H 6.876252 4.697681 5.948859 5.370280 7.496911 38 H 3.670968 5.579718 5.075818 5.536897 3.128998 39 H 4.553995 7.206650 3.374994 7.310134 4.102686 40 H 4.638244 8.531004 2.164101 9.965661 5.933373 41 H 5.519560 9.390198 2.146743 9.746191 5.203558 42 H 1.080768 6.923081 4.803494 8.248547 3.149764 43 H 7.584809 1.081203 9.808186 2.945840 8.443531 44 H 3.135220 8.478633 5.778388 8.579145 1.081219 45 H 9.135734 2.738514 11.322702 2.164574 9.573143 46 H 7.326234 4.029111 8.748936 2.148172 7.002204 47 H 10.886901 5.076505 13.148643 3.409849 10.947495 48 H 9.442557 5.892867 11.027636 3.411086 8.807585 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810286 6.134509 8.076436 7.512871 8.386328 33 H 5.732449 4.912387 6.826542 6.151697 7.009347 34 H 7.025608 6.429257 8.245531 7.742172 8.564248 35 H 6.188021 4.660965 7.125905 5.841615 6.979971 36 H 7.661224 6.340474 8.715631 7.574530 8.680490 37 H 6.510332 5.573631 7.606840 6.817893 7.743643 38 H 6.875148 5.164541 7.722431 6.240643 7.449102 39 H 8.704204 6.881846 9.575612 7.946615 9.241729 40 H 11.150178 10.190953 12.375723 11.515050 12.545942 41 H 11.133141 9.364075 12.047994 10.426534 11.729442 42 H 9.279976 8.532160 10.409067 9.746048 10.623509 43 H 2.927466 4.311183 4.259348 5.312262 5.292572 44 H 9.751029 8.197419 10.478121 9.043551 10.156537 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324265 3.300746 0.000000 34 H 9.927222 2.577940 1.778456 0.000000 35 H 8.219210 3.061658 4.289973 4.727906 0.000000 36 H 9.955398 2.501117 4.743213 4.519878 1.775655 37 H 9.049479 2.483797 4.906067 4.855773 1.774296 38 H 8.614343 4.033245 2.566968 3.473979 3.487208 39 H 10.381480 4.310798 4.507703 4.621127 3.491366 40 H 13.895598 4.521076 6.125969 4.662368 6.452110 41 H 12.859546 5.808986 6.569868 6.159168 5.525987 42 H 11.906733 4.727143 3.640896 2.544184 6.712133 43 H 6.626580 5.172263 4.590870 5.263717 5.934393 44 H 11.148181 6.857776 4.779966 5.184239 7.047468 45 H 4.583063 6.842575 5.943805 7.048340 6.647893 46 H 4.597578 5.563244 4.414425 5.917106 3.817596 47 H 2.673749 8.957174 7.721308 9.091376 8.142036 48 H 2.673389 8.041726 6.638506 8.268394 6.066514 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822040 0.000000 39 H 3.134721 4.672883 2.394303 0.000000 40 H 4.960406 6.180215 6.006812 4.954214 0.000000 41 H 4.505683 6.274825 4.731285 2.501032 4.303223 42 H 6.195821 7.016230 4.496619 5.224582 4.234976 43 H 6.849163 5.674813 6.556688 8.261334 9.376354 44 H 7.091789 8.242653 3.647722 4.459287 6.724883 45 H 7.970229 6.712370 7.409688 9.223329 11.207296 46 H 5.513840 4.974243 4.243785 5.854378 9.416651 47 H 9.700526 8.515480 8.757892 10.637977 13.290567 48 H 7.822032 7.237420 6.325717 7.910753 11.840325 41 42 43 44 45 41 H 0.000000 42 H 5.989462 0.000000 43 H 10.433089 7.587718 0.000000 44 H 5.408666 4.166922 9.274833 0.000000 45 H 11.589759 9.338276 2.281069 10.236652 0.000000 46 H 8.334830 7.936865 4.777693 7.401793 4.298911 47 H 13.105130 11.247248 4.716007 11.429518 2.459397 48 H 10.352029 10.137567 6.332114 8.996921 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627991 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1360846578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0818277424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1538 434. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001116 -0.000001739 -0.000001375 2 9 0.000000853 -0.000001234 0.000001001 3 9 -0.000000554 0.000000890 0.000002754 4 8 -0.000000467 0.000000733 0.000000644 5 7 0.000000766 -0.000000697 0.000002126 6 7 0.000000093 -0.000000187 -0.000001171 7 7 -0.000000329 0.000000311 0.000002620 8 7 0.000000287 -0.000000445 0.000003859 9 7 -0.000000782 0.000001257 -0.000003468 10 6 0.000000136 0.000000127 0.000000521 11 6 0.000000292 -0.000000259 -0.000000504 12 6 0.000000539 -0.000000764 0.000001247 13 6 -0.000000095 0.000000270 0.000001267 14 6 -0.000000379 0.000000552 -0.000001287 15 6 0.000000524 -0.000000598 -0.000001284 16 6 0.000000065 -0.000000441 0.000001655 17 6 -0.000001066 0.000001140 0.000001162 18 6 0.000000583 -0.000000687 -0.000001988 19 6 0.000000133 -0.000000185 0.000001872 20 6 -0.000001038 0.000001330 0.000002110 21 6 0.000000300 -0.000000718 0.000003258 22 6 0.000001261 -0.000001527 -0.000002127 23 6 -0.000000560 0.000000705 0.000002051 24 6 0.000000115 -0.000000301 -0.000002188 25 6 -0.000000184 0.000000144 0.000003976 26 6 0.000000560 -0.000000745 -0.000002819 27 6 -0.000000369 0.000000571 -0.000001975 28 6 0.000000339 -0.000000413 -0.000002973 29 6 -0.000000881 0.000000945 -0.000002279 30 6 -0.000000315 0.000000508 -0.000002869 31 6 -0.000000513 0.000000943 -0.000003188 32 1 0.000000519 -0.000000740 -0.000000599 33 1 0.000000548 -0.000000828 0.000000882 34 1 0.000000926 -0.000001392 0.000001158 35 1 -0.000000731 0.000001087 -0.000001341 36 1 -0.000000619 0.000000842 -0.000000901 37 1 -0.000000232 0.000000381 -0.000002092 38 1 -0.000000666 0.000000839 0.000001318 39 1 -0.000001150 0.000001631 0.000001356 40 1 0.000000457 -0.000000704 0.000002027 41 1 -0.000001458 0.000002009 0.000002347 42 1 0.000000994 -0.000001611 0.000003251 43 1 0.000001587 -0.000002134 -0.000002177 44 1 -0.000000587 0.000000662 0.000004324 45 1 0.000001100 -0.000001402 -0.000003081 46 1 -0.000000589 0.000000931 -0.000001434 47 1 0.000000610 -0.000000716 -0.000003612 48 1 -0.000001137 0.000001658 -0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004324 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000063 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= -1.09D-11 DEPred=-1.26D-11 R= 8.63D-01 Trust test= 8.63D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00147 0.00198 0.00326 0.00377 0.00608 Eigenvalues --- 0.00671 0.01018 0.01227 0.01499 0.01549 Eigenvalues --- 0.01821 0.01906 0.01939 0.02044 0.02065 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02176 Eigenvalues --- 0.02187 0.02197 0.02200 0.02222 0.02229 Eigenvalues --- 0.02245 0.02257 0.02270 0.02320 0.02446 Eigenvalues --- 0.02477 0.02510 0.02746 0.03517 0.04067 Eigenvalues --- 0.04943 0.05168 0.05416 0.05619 0.05667 Eigenvalues --- 0.05682 0.05947 0.06628 0.06711 0.07008 Eigenvalues --- 0.07888 0.08509 0.08788 0.09225 0.12723 Eigenvalues --- 0.14190 0.14937 0.15510 0.15966 0.15986 Eigenvalues --- 0.16000 0.16002 0.16009 0.16012 0.16026 Eigenvalues --- 0.16037 0.16096 0.16164 0.16403 0.17270 Eigenvalues --- 0.17933 0.19871 0.21087 0.22065 0.22132 Eigenvalues --- 0.22486 0.22794 0.23232 0.23955 0.24203 Eigenvalues --- 0.24616 0.24774 0.24978 0.25028 0.25184 Eigenvalues --- 0.25397 0.25843 0.25956 0.26492 0.27895 Eigenvalues --- 0.28558 0.29019 0.30781 0.32118 0.32286 Eigenvalues --- 0.33199 0.33683 0.34268 0.34453 0.34471 Eigenvalues --- 0.34624 0.34637 0.34906 0.35202 0.35339 Eigenvalues --- 0.35370 0.35434 0.35481 0.35566 0.35572 Eigenvalues --- 0.35720 0.35921 0.36063 0.36151 0.36292 Eigenvalues --- 0.37598 0.41264 0.42140 0.42344 0.42623 Eigenvalues --- 0.43366 0.44672 0.45416 0.45632 0.46143 Eigenvalues --- 0.46574 0.46861 0.47291 0.47486 0.47793 Eigenvalues --- 0.49379 0.49484 0.49918 0.50576 0.52492 Eigenvalues --- 0.53167 0.54163 0.55469 0.56644 0.61526 Eigenvalues --- 0.63468 0.67408 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.90455243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41593 0.58407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.726712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632379 2.627217 2 9 0 -3.562715 -1.019384 1.751030 3 9 0 -6.953509 -0.906460 -1.481383 4 8 0 -0.769919 0.276125 -1.203124 5 7 0 -2.139449 1.986225 0.764313 6 7 0 1.556495 -1.068166 0.257567 7 7 0 -1.855718 2.696812 -0.348945 8 7 0 -3.727015 3.486210 0.631607 9 7 0 8.614124 0.926861 -1.746299 10 6 0 -1.497959 -0.215961 -0.101467 11 6 0 -0.872972 -1.582251 0.305328 12 6 0 -1.382469 0.793794 1.068542 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802245 -2.536021 -0.888550 15 6 0 0.489480 -1.405534 0.914392 16 6 0 -3.934363 -0.804109 0.467464 17 6 0 -3.417754 -0.207624 -1.772131 18 6 0 2.656132 -0.963919 1.077845 19 6 0 -5.274464 -0.974711 0.158357 20 6 0 -4.752261 -0.367607 -2.134342 21 6 0 -3.261636 2.458897 1.325454 22 6 0 2.412124 -1.233190 2.402277 23 6 0 -5.660250 -0.748764 -1.156402 24 6 0 3.943309 -0.572076 0.491432 25 6 0 -2.836582 3.584767 -0.383140 26 6 0 5.139768 -0.644761 1.221755 27 6 0 3.983325 -0.109705 -0.833253 28 6 0 6.342744 -0.258785 0.652451 29 6 0 5.180904 0.277429 -1.414431 30 6 0 6.368260 0.205833 -0.671539 31 6 0 7.606035 0.603046 -1.263874 32 1 0 -1.530803 -2.008694 1.069481 33 1 0 -0.332055 1.063930 1.199486 34 1 0 -1.766358 0.383444 2.001123 35 1 0 -0.133948 -2.135064 -1.652022 36 1 0 -1.794046 -2.674799 -1.326889 37 1 0 -0.424294 -3.510978 -0.570039 38 1 0 -0.985778 1.225710 -1.277568 39 1 0 -2.686397 0.084261 -2.517598 40 1 0 -5.988678 -1.270776 0.917958 41 1 0 -5.088641 -0.201828 -3.152055 42 1 0 -3.687833 2.036040 2.224124 43 1 0 3.095439 -1.208813 3.239824 44 1 0 -2.900923 4.328218 -1.165556 45 1 0 5.137317 -1.016753 2.241286 46 1 0 3.057952 -0.056523 -1.396686 47 1 0 7.264297 -0.319353 1.222355 48 1 0 5.204636 0.636865 -2.438248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545422 4.266741 6.301802 0.000000 5 N 4.998347 3.468859 6.048632 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058258 4.821421 7 N 5.869600 4.597156 6.344561 2.787169 1.350844 8 N 7.094661 4.645480 5.845557 4.734480 2.188133 9 N 9.345173 12.817745 15.677450 9.422249 11.093456 10 C 3.815710 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593716 2.916655 6.358417 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952751 4.109472 6.391007 2.829870 4.997078 15 C 1.749151 4.155641 7.834979 2.982941 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331036 17 C 6.233382 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255422 9.944754 4.298646 5.639083 19 C 6.554955 2.338523 2.347892 4.869204 4.354612 20 C 7.394582 4.115331 2.358433 4.140121 4.557358 21 C 5.884154 3.517131 5.730086 4.167356 1.340747 22 C 1.712500 6.014028 10.144192 5.040074 5.810713 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624111 11.079009 5.079910 6.604492 25 C 7.016487 5.126418 6.190827 3.986299 2.087577 26 C 4.702662 8.726608 12.394466 6.453873 7.753603 27 C 4.966883 8.027998 10.984954 4.783200 6.665846 28 C 6.077045 9.995174 13.481953 7.370161 8.774975 29 C 6.285576 9.388969 12.192213 5.954574 7.826525 30 C 6.759459 10.295352 13.392631 7.158291 8.809801 31 C 8.183990 11.681733 14.639202 8.382552 10.049935 32 H 2.797388 2.360489 6.093240 3.311205 4.052525 33 H 3.241232 3.883499 7.410340 2.566105 2.075254 34 H 3.293696 2.292896 6.379517 3.357321 2.058593 35 H 4.400842 4.958018 6.931450 2.533732 5.181287 36 H 4.822372 3.916908 5.456276 3.126036 5.120310 37 H 3.893458 4.630884 7.088350 3.855178 5.911133 38 H 5.144994 4.566559 6.340465 0.976652 2.465486 39 H 6.427117 4.495236 4.501501 2.331853 3.832435 40 H 6.973149 2.577306 2.611602 5.841861 5.044624 41 H 8.347285 5.199720 2.601035 4.762156 5.368729 42 H 5.781119 3.094364 5.749237 4.832965 2.128620 43 H 2.449357 6.825203 11.106870 6.073370 6.613659 44 H 7.958096 6.127095 6.627597 4.578432 3.128764 45 H 4.435178 8.713834 12.651423 6.959234 8.009411 46 H 4.893489 7.393811 10.047831 3.847170 5.987964 47 H 6.780615 10.862491 14.484505 8.413452 9.693087 48 H 7.109492 9.856960 12.293004 6.111545 8.124824 6 7 8 9 10 6 N 0.000000 7 N 5.117237 0.000000 8 N 6.985537 2.255300 0.000000 9 N 7.603008 10.709946 12.826084 0.000000 10 C 3.191371 2.945079 4.383168 10.308528 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572406 2.419651 3.596792 10.386189 1.549796 13 C 4.631536 3.311427 4.126006 11.733786 1.531782 14 C 3.005302 5.365028 6.865305 10.069523 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529222 16 C 5.501210 4.152558 4.298461 12.859298 2.570149 17 C 5.440897 3.591819 4.417919 12.085273 2.544956 18 C 1.375836 5.982765 7.794058 6.859192 4.382544 19 C 6.832319 5.042347 4.745354 14.146964 3.860726 20 C 6.783245 4.579112 4.853195 13.434526 3.840059 21 C 6.065884 2.199277 1.324150 12.361897 3.507354 22 C 2.314976 6.420951 7.943364 7.767967 4.753129 23 C 7.360893 5.196002 4.986920 14.384487 4.326827 24 C 2.449016 6.709738 8.678894 5.391731 5.485048 25 C 6.431129 1.323528 1.353623 11.833906 4.039404 26 C 3.734806 7.910123 9.799645 4.832235 6.781903 27 C 2.828080 6.496578 8.632830 4.832435 5.530938 28 C 4.870237 8.772294 10.743624 3.509833 7.876982 29 C 4.212190 7.516830 9.686773 3.509829 6.824553 30 C 5.063536 8.599004 10.694561 2.592083 7.898120 31 C 6.457914 9.733742 11.846666 1.163544 9.214373 32 H 3.327944 4.925372 5.933721 10.930034 2.141516 33 H 2.999944 2.717626 4.209000 9.419690 2.165626 34 H 4.023495 3.298860 3.917513 11.049565 2.202773 35 H 2.764489 5.292403 7.051511 9.268928 2.819167 36 H 4.039542 5.460255 6.747600 11.021700 2.763188 37 H 3.252044 6.374521 7.830233 10.137603 3.497063 38 H 3.752554 1.945066 4.033508 9.615984 1.929756 39 H 5.199207 3.495498 4.751172 11.358109 2.709281 40 H 7.576729 5.867551 5.275038 15.005656 4.724238 41 H 7.518902 5.168301 5.456349 13.820849 4.711611 42 H 6.403625 3.227065 2.154215 12.974309 3.908380 43 H 3.358867 7.255834 8.682852 7.738115 5.766220 44 H 7.142465 2.102567 2.149698 12.020932 4.873413 45 H 4.093906 8.330811 10.071947 5.636192 7.082136 46 H 2.452416 5.729116 7.918377 5.653346 4.739128 47 H 5.836997 9.733494 11.646468 3.491130 8.862298 48 H 4.845976 7.645730 9.864946 3.491060 7.149311 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827330 4.486852 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665200 4.404536 5.861328 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851232 5.829258 20 C 4.740911 4.791954 2.440275 4.675109 6.152066 21 C 4.803879 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504048 6.154577 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528342 6.982782 5.318055 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154004 6.680756 8.288422 6.583143 4.722121 27 C 5.200805 5.764103 6.971619 5.365794 4.115871 28 C 7.344291 7.807687 9.382831 7.655805 5.970288 29 C 6.562423 7.036310 8.237084 6.632505 5.501386 30 C 7.522430 7.965387 9.363137 7.679909 6.298551 31 C 8.895587 9.288151 10.656921 8.982971 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745508 1.088790 2.860913 4.219360 3.077373 35 H 2.164018 4.187897 3.522089 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615204 4.907569 40 H 5.161665 5.049979 3.426969 5.635904 6.479561 41 H 5.624138 5.704421 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711732 6.238517 5.568641 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339660 6.867388 8.570085 6.883490 4.849143 46 H 4.547181 5.149537 6.111813 4.615976 3.709172 47 H 8.285589 8.719479 10.374908 8.627782 6.868244 48 H 7.027731 7.464058 8.476804 6.967883 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090201 6.840831 4.147682 4.709701 22 C 6.648722 7.243269 1.373378 8.011593 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881125 7.709851 1.467735 9.232573 9.085672 25 C 4.603356 4.080354 7.279762 5.198590 4.728404 26 C 9.106822 9.076653 2.508191 10.473582 10.449519 27 C 8.053809 7.461036 2.478592 9.350839 8.835712 28 C 10.293227 10.057263 3.777470 11.649730 11.440157 29 C 9.370131 8.619754 3.758572 10.646889 9.980086 30 C 10.414478 9.856385 4.267149 11.731814 11.230967 31 C 11.754080 11.065235 5.695662 13.054475 12.426880 32 H 2.755096 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468657 3.613341 5.446781 5.718560 34 H 2.909061 4.160999 4.714472 4.188936 5.155751 35 H 4.550475 3.809572 4.075327 5.572145 4.968436 36 H 3.361569 2.986909 5.339844 4.148442 3.837467 37 H 4.552377 4.617140 4.323430 5.521537 5.573071 38 H 3.982393 2.865928 4.858596 5.029569 4.178410 39 H 3.355177 1.084343 6.524454 3.870433 2.149154 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590972 7.110527 3.981132 5.089868 43 H 7.567554 8.279116 2.219712 8.922193 9.548596 44 H 5.484116 4.605313 7.995025 5.958817 5.139725 45 H 9.245920 9.484274 2.740924 10.618171 10.833802 46 H 7.275054 6.488340 2.666108 8.525866 7.851136 47 H 11.234537 11.094397 4.655269 12.600877 12.476674 48 H 9.697468 8.689217 4.628206 10.915635 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711905 8.835275 0.000000 24 C 7.860892 2.536322 9.745508 0.000000 25 C 2.089868 7.649848 5.229773 8.000696 0.000000 26 C 8.956955 3.029839 11.059243 1.403627 9.169883 27 C 7.984184 3.768228 9.670127 1.403630 7.769354 28 C 10.004142 4.411477 12.148411 2.425153 10.005267 29 C 9.140146 4.951300 10.892671 2.426028 8.733964 30 C 10.089558 5.212499 12.076068 2.799649 9.809663 31 C 11.324976 6.617336 13.335413 4.228187 10.895623 32 H 4.797987 4.233724 4.857398 5.688929 5.924692 33 H 3.247191 3.775445 6.101289 4.632126 3.889984 34 H 2.645731 4.498237 5.139480 5.982681 4.132621 35 H 6.304941 4.871672 5.719046 4.864293 6.452190 36 H 5.961844 5.803169 4.322755 6.375341 6.415584 37 H 6.876250 4.697684 5.948856 5.370272 7.496910 38 H 3.670968 5.579712 5.075817 5.536903 3.128998 39 H 4.553993 7.206646 3.374994 7.310132 4.102684 40 H 4.638240 8.531008 2.164101 9.965665 5.933369 41 H 5.519556 9.390196 2.146743 9.746189 5.203554 42 H 1.080768 6.923083 4.803490 8.248564 3.149764 43 H 7.584808 1.081203 9.808187 2.945841 8.443527 44 H 3.135220 8.478629 5.778383 8.579160 1.081219 45 H 9.135716 2.738511 11.322701 2.164574 9.573122 46 H 7.326294 4.029114 8.748942 2.148172 7.002271 47 H 10.886899 5.076504 13.148642 3.409850 10.947489 48 H 9.442618 5.892870 11.027641 3.411086 8.807655 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732449 4.912428 6.826548 6.151737 7.009372 34 H 7.025610 6.429287 8.245538 7.742202 8.564267 35 H 6.188027 4.660944 7.125907 5.841594 6.979961 36 H 7.661228 6.340457 8.715633 7.574513 8.680482 37 H 6.510339 5.573602 7.606841 6.817864 7.743628 38 H 6.875144 5.164565 7.722431 6.240668 7.449114 39 H 8.704200 6.881848 9.575608 7.946616 9.241728 40 H 11.150180 10.190961 12.375726 11.515058 12.545948 41 H 11.133138 9.364075 12.047990 10.426532 11.729439 42 H 9.279977 8.532200 10.409075 9.746091 10.623537 43 H 2.927463 4.311188 4.259348 5.312267 5.292575 44 H 9.751025 8.197466 10.478126 9.043603 10.156568 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324291 3.300745 0.000000 34 H 9.927244 2.577938 1.778456 0.000000 35 H 8.219199 3.061658 4.289977 4.727907 0.000000 36 H 9.955388 2.501116 4.743214 4.519876 1.775655 37 H 9.049463 2.483797 4.906069 4.855773 1.774296 38 H 8.614357 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310800 4.507703 4.621127 3.491363 40 H 13.895604 4.521077 6.125969 4.662369 6.452105 41 H 12.859543 5.808988 6.569868 6.159168 5.525982 42 H 11.906765 4.727140 3.640896 2.544184 6.712132 43 H 6.626583 5.172264 4.590867 5.263718 5.934394 44 H 11.148216 6.857775 4.779966 5.184239 7.047468 45 H 4.583062 6.842579 5.943788 7.048330 6.647909 46 H 4.597579 5.563238 4.414484 5.917148 3.817558 47 H 2.673749 8.957177 7.721305 9.091376 8.142043 48 H 2.673390 8.041722 6.638557 8.268434 6.066483 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134723 4.672883 2.394302 0.000000 40 H 4.960400 6.180212 6.006812 4.954214 0.000000 41 H 4.505682 6.274823 4.731284 2.501032 4.303223 42 H 6.195815 7.016227 4.496619 5.224581 4.234972 43 H 6.849164 5.674816 6.556681 8.261330 9.376358 44 H 7.091787 8.242652 3.647723 4.459283 6.724878 45 H 7.970243 6.712393 7.409674 9.223324 11.207297 46 H 5.513812 4.974197 4.243826 5.854383 9.416661 47 H 9.700533 8.515489 8.757886 10.637972 13.290568 48 H 7.822007 7.237379 6.325753 7.910757 11.840334 41 42 43 44 45 41 H 0.000000 42 H 5.989459 0.000000 43 H 10.433087 7.587720 0.000000 44 H 5.408660 4.166922 9.274828 0.000000 45 H 11.589756 9.338260 2.281060 10.236630 0.000000 46 H 8.334831 7.936920 4.777699 7.401862 4.298911 47 H 13.105126 11.247247 4.716004 11.429511 2.459396 48 H 10.352028 10.137624 6.332120 8.996995 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358136722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815567482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2408 767. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001271 -0.000001748 -0.000001399 2 9 0.000000848 -0.000001220 0.000001028 3 9 -0.000000688 0.000000878 0.000002715 4 8 -0.000000550 0.000000787 0.000000581 5 7 0.000000399 -0.000000570 0.000002337 6 7 0.000000173 -0.000000164 -0.000001387 7 7 -0.000000211 0.000000203 0.000002702 8 7 0.000000296 -0.000000456 0.000004051 9 7 -0.000000842 0.000001250 -0.000003429 10 6 -0.000000047 0.000000042 0.000000569 11 6 0.000000186 -0.000000244 -0.000000596 12 6 0.000000512 -0.000000731 0.000001199 13 6 -0.000000206 0.000000252 0.000001175 14 6 -0.000000391 0.000000562 -0.000001258 15 6 0.000000454 -0.000000609 -0.000001149 16 6 0.000000247 -0.000000379 0.000001378 17 6 -0.000000833 0.000001117 0.000001495 18 6 0.000000551 -0.000000693 -0.000001847 19 6 0.000000093 -0.000000184 0.000001873 20 6 -0.000001006 0.000001338 0.000002036 21 6 0.000000584 -0.000000918 0.000003199 22 6 0.000001169 -0.000001564 -0.000001991 23 6 -0.000000505 0.000000686 0.000002211 24 6 0.000000212 -0.000000298 -0.000002221 25 6 -0.000000248 0.000000209 0.000003771 26 6 0.000000582 -0.000000760 -0.000002844 27 6 -0.000000387 0.000000582 -0.000001906 28 6 0.000000315 -0.000000396 -0.000003092 29 6 -0.000000742 0.000000988 -0.000002264 30 6 -0.000000356 0.000000488 -0.000002815 31 6 -0.000000470 0.000000956 -0.000003236 32 1 0.000000538 -0.000000741 -0.000000580 33 1 0.000000568 -0.000000814 0.000000891 34 1 0.000000943 -0.000001370 0.000001138 35 1 -0.000000738 0.000001086 -0.000001334 36 1 -0.000000590 0.000000841 -0.000000897 37 1 -0.000000214 0.000000357 -0.000002099 38 1 -0.000000616 0.000000810 0.000001306 39 1 -0.000001182 0.000001622 0.000001354 40 1 0.000000461 -0.000000698 0.000002025 41 1 -0.000001477 0.000002010 0.000002310 42 1 0.000001029 -0.000001548 0.000003142 43 1 0.000001555 -0.000002123 -0.000002240 44 1 -0.000000594 0.000000710 0.000004284 45 1 0.000001088 -0.000001435 -0.000003079 46 1 -0.000000639 0.000000951 -0.000001456 47 1 0.000000603 -0.000000733 -0.000003624 48 1 -0.000001144 0.000001672 -0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004284 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000013 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= -1.82D-12 DEPred=-1.73D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00162 0.00220 0.00298 0.00342 0.00617 Eigenvalues --- 0.00667 0.01009 0.01239 0.01504 0.01547 Eigenvalues --- 0.01819 0.01904 0.01943 0.02046 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02175 0.02177 Eigenvalues --- 0.02187 0.02197 0.02201 0.02222 0.02230 Eigenvalues --- 0.02245 0.02257 0.02271 0.02325 0.02446 Eigenvalues --- 0.02472 0.02511 0.02754 0.03576 0.04057 Eigenvalues --- 0.04940 0.05108 0.05428 0.05616 0.05667 Eigenvalues --- 0.05681 0.05955 0.06605 0.06708 0.07009 Eigenvalues --- 0.07858 0.08529 0.08821 0.09226 0.12676 Eigenvalues --- 0.13953 0.14918 0.15568 0.15964 0.15986 Eigenvalues --- 0.16001 0.16004 0.16010 0.16012 0.16031 Eigenvalues --- 0.16051 0.16096 0.16166 0.16376 0.17293 Eigenvalues --- 0.17930 0.19763 0.21274 0.22052 0.22137 Eigenvalues --- 0.22513 0.22787 0.23012 0.23847 0.24194 Eigenvalues --- 0.24581 0.24812 0.24976 0.25035 0.25204 Eigenvalues --- 0.25393 0.25845 0.25962 0.26472 0.27931 Eigenvalues --- 0.28439 0.29061 0.30766 0.32234 0.32279 Eigenvalues --- 0.33124 0.33725 0.34233 0.34453 0.34466 Eigenvalues --- 0.34631 0.34635 0.34936 0.35156 0.35341 Eigenvalues --- 0.35370 0.35430 0.35485 0.35565 0.35593 Eigenvalues --- 0.35727 0.35936 0.36054 0.36173 0.36291 Eigenvalues --- 0.37427 0.41122 0.42045 0.42333 0.42463 Eigenvalues --- 0.43374 0.44819 0.45436 0.45647 0.46173 Eigenvalues --- 0.46578 0.46803 0.47339 0.47505 0.47769 Eigenvalues --- 0.49408 0.49568 0.49910 0.50335 0.52512 Eigenvalues --- 0.53075 0.54005 0.55262 0.56608 0.61512 Eigenvalues --- 0.63495 0.67127 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.26910413D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61918319D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 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0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 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-3.13177 -0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.540625D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632376 2.627218 2 9 0 -3.562715 -1.019385 1.751030 3 9 0 -6.953508 -0.906463 -1.481385 4 8 0 -0.769919 0.276126 -1.203123 5 7 0 -2.139451 1.986226 0.764312 6 7 0 1.556496 -1.068165 0.257568 7 7 0 -1.855719 2.696813 -0.348945 8 7 0 -3.727017 3.486210 0.631604 9 7 0 8.614125 0.926859 -1.746300 10 6 0 -1.497959 -0.215961 -0.101466 11 6 0 -0.872971 -1.582250 0.305329 12 6 0 -1.382470 0.793795 1.068543 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802244 -2.536020 -0.888548 15 6 0 0.489480 -1.405532 0.914394 16 6 0 -3.934363 -0.804110 0.467464 17 6 0 -3.417754 -0.207624 -1.772131 18 6 0 2.656132 -0.963918 1.077845 19 6 0 -5.274464 -0.974713 0.158357 20 6 0 -4.752260 -0.367609 -2.134342 21 6 0 -3.261639 2.458898 1.325452 22 6 0 2.412125 -1.233188 2.402277 23 6 0 -5.660249 -0.748766 -1.156403 24 6 0 3.943310 -0.572075 0.491432 25 6 0 -2.836583 3.584768 -0.383142 26 6 0 5.139770 -0.644768 1.221752 27 6 0 3.983324 -0.109698 -0.833251 28 6 0 6.342746 -0.258794 0.652448 29 6 0 5.180903 0.277436 -1.414429 30 6 0 6.368261 0.205832 -0.671539 31 6 0 7.606035 0.603045 -1.263875 32 1 0 -1.530802 -2.008693 1.069483 33 1 0 -0.332057 1.063932 1.199487 34 1 0 -1.766360 0.383445 2.001123 35 1 0 -0.133948 -2.135063 -1.652020 36 1 0 -1.794045 -2.674799 -1.326886 37 1 0 -0.424292 -3.510977 -0.570037 38 1 0 -0.985778 1.225710 -1.277568 39 1 0 -2.686396 0.084261 -2.517597 40 1 0 -5.988678 -1.270778 0.917957 41 1 0 -5.088640 -0.201830 -3.152056 42 1 0 -3.687836 2.036040 2.224122 43 1 0 3.095440 -1.208810 3.239825 44 1 0 -2.900923 4.328218 -1.165558 45 1 0 5.137320 -1.016766 2.241281 46 1 0 3.057950 -0.056510 -1.396682 47 1 0 7.264299 -0.319368 1.222349 48 1 0 5.204635 0.636877 -2.438244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545422 4.266741 6.301802 0.000000 5 N 4.998347 3.468860 6.048632 2.944633 0.000000 6 N 2.562168 5.332835 8.687362 3.058258 4.821423 7 N 5.869600 4.597158 6.344562 2.787169 1.350844 8 N 7.094662 4.645481 5.845557 4.734479 2.188133 9 N 9.345172 12.817746 15.677450 9.422249 11.093459 10 C 3.815711 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593716 2.916655 6.358417 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952751 4.109471 6.391006 2.829871 4.997078 15 C 1.749151 4.155642 7.834979 2.982941 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331036 17 C 6.233382 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255423 9.944755 4.298646 5.639085 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557358 21 C 5.884155 3.517132 5.730086 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040074 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624112 11.079009 5.079910 6.604494 25 C 7.016487 5.126420 6.190829 3.986299 2.087577 26 C 4.702662 8.726610 12.394467 6.453874 7.753608 27 C 4.966883 8.027998 10.984954 4.783199 6.665845 28 C 6.077045 9.995176 13.481954 7.370162 8.774981 29 C 6.285575 9.388969 12.192212 5.954573 7.826523 30 C 6.759459 10.295353 13.392631 7.158292 8.809803 31 C 8.183990 11.681734 14.639202 8.382552 10.049937 32 H 2.797388 2.360488 6.093240 3.311205 4.052525 33 H 3.241232 3.883499 7.410340 2.566106 2.075254 34 H 3.293698 2.292896 6.379516 3.357321 2.058593 35 H 4.400842 4.958017 6.931448 2.533732 5.181287 36 H 4.822372 3.916907 5.456275 3.126037 5.120310 37 H 3.893458 4.630883 7.088350 3.855178 5.911133 38 H 5.144993 4.566559 6.340465 0.976652 2.465485 39 H 6.427117 4.495236 4.501501 2.331853 3.832434 40 H 6.973150 2.577306 2.611602 5.841861 5.044624 41 H 8.347286 5.199720 2.601035 4.762156 5.368728 42 H 5.781120 3.094365 5.749236 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073370 6.613660 44 H 7.958096 6.127096 6.627599 4.578432 3.128764 45 H 4.435178 8.713837 12.651423 6.959236 8.009419 46 H 4.893488 7.393810 10.047830 3.847167 5.987958 47 H 6.780615 10.862494 14.484505 8.413453 9.693095 48 H 7.109492 9.856959 12.293003 6.111543 8.124820 6 7 8 9 10 6 N 0.000000 7 N 5.117238 0.000000 8 N 6.985538 2.255300 0.000000 9 N 7.603009 10.709947 12.826086 0.000000 10 C 3.191372 2.945079 4.383168 10.308529 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572408 2.419651 3.596792 10.386191 1.549796 13 C 4.631537 3.311427 4.126006 11.733787 1.531782 14 C 3.005301 5.365028 6.865305 10.069523 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529223 16 C 5.501210 4.152559 4.298462 12.859299 2.570149 17 C 5.440897 3.591819 4.417918 12.085273 2.544956 18 C 1.375836 5.982766 7.794060 6.859192 4.382544 19 C 6.832320 5.042349 4.745355 14.146965 3.860726 20 C 6.783245 4.579113 4.853195 13.434526 3.840059 21 C 6.065885 2.199277 1.324150 12.361900 3.507354 22 C 2.314976 6.420952 7.943366 7.767967 4.753130 23 C 7.360892 5.196003 4.986920 14.384487 4.326827 24 C 2.449016 6.709739 8.678896 5.391731 5.485048 25 C 6.431129 1.323528 1.353623 11.833908 4.039405 26 C 3.734805 7.910128 9.799652 4.832235 6.781905 27 C 2.828081 6.496575 8.632828 4.832435 5.530938 28 C 4.870236 8.772299 10.743631 3.509834 7.876984 29 C 4.212190 7.516828 9.686771 3.509829 6.824553 30 C 5.063536 8.599006 10.694564 2.592083 7.898121 31 C 6.457914 9.733743 11.846669 1.163544 9.214374 32 H 3.327944 4.925373 5.933722 10.930034 2.141516 33 H 2.999946 2.717626 4.209000 9.419693 2.165626 34 H 4.023497 3.298860 3.917513 11.049568 2.202773 35 H 2.764489 5.292403 7.051510 9.268929 2.819166 36 H 4.039541 5.460256 6.747600 11.021700 2.763188 37 H 3.252043 6.374521 7.830233 10.137602 3.497063 38 H 3.752554 1.945065 4.033508 9.615985 1.929756 39 H 5.199207 3.495498 4.751170 11.358109 2.709281 40 H 7.576729 5.867552 5.275040 15.005657 4.724238 41 H 7.518902 5.168301 5.456348 13.820848 4.711611 42 H 6.403627 3.227065 2.154215 12.974313 3.908380 43 H 3.358867 7.255835 8.682854 7.738114 5.766220 44 H 7.142465 2.102567 2.149697 12.020933 4.873413 45 H 4.093905 8.330818 10.071957 5.636192 7.082138 46 H 2.452417 5.729109 7.918370 5.653347 4.739126 47 H 5.836996 9.733501 11.646477 3.491130 8.862300 48 H 4.845976 7.645725 9.864941 3.491060 7.149310 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827329 4.486852 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665200 4.404538 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851231 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528345 6.982783 5.318055 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154004 6.680760 8.288423 6.583140 4.722121 27 C 5.200806 5.764102 6.971618 5.365796 4.115871 28 C 7.344290 7.807691 9.382832 7.655803 5.970288 29 C 6.562423 7.036310 8.237084 6.632507 5.501386 30 C 7.522430 7.965389 9.363138 7.679909 6.298551 31 C 8.895587 9.288154 10.656922 8.982971 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618101 34 H 2.745508 1.088790 2.860912 4.219360 3.077374 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615204 4.907569 40 H 5.161665 5.049979 3.426969 5.635903 6.479561 41 H 5.624138 5.704421 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568642 43 H 4.949647 5.364380 7.153400 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978318 45 H 6.339659 6.867395 8.570086 6.883486 4.849142 46 H 4.547182 5.149533 6.111812 4.615980 3.709173 47 H 8.285588 8.719485 10.374910 8.627779 6.868243 48 H 7.027732 7.464056 8.476803 6.967886 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090200 6.840833 4.147682 4.709700 22 C 6.648723 7.243269 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881125 7.709851 1.467735 9.232573 9.085672 25 C 4.603357 4.080354 7.279763 5.198592 4.728404 26 C 9.106823 9.076654 2.508191 10.473583 10.449519 27 C 8.053809 7.461035 2.478592 9.350839 8.835711 28 C 10.293228 10.057264 3.777470 11.649731 11.440157 29 C 9.370130 8.619753 3.758572 10.646889 9.980085 30 C 10.414479 9.856385 4.267149 11.731814 11.230967 31 C 11.754081 11.065236 5.695662 13.054476 12.426880 32 H 2.755096 3.857357 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909061 4.160999 4.714474 4.188936 5.155750 35 H 4.550473 3.809571 4.075327 5.572144 4.968434 36 H 3.361567 2.986909 5.339844 4.148440 3.837467 37 H 4.552377 4.617140 4.323429 5.521536 5.573071 38 H 3.982393 2.865928 4.858596 5.029570 4.178410 39 H 3.355177 1.084343 6.524454 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590971 7.110530 3.981132 5.089866 43 H 7.567555 8.279116 2.219712 8.922194 9.548596 44 H 5.484118 4.605313 7.995025 5.958819 5.139725 45 H 9.245922 9.484275 2.740924 10.618172 10.833802 46 H 7.275052 6.488339 2.666108 8.525865 7.851135 47 H 11.234539 11.094398 4.655269 12.600879 12.476675 48 H 9.697467 8.689216 4.628206 10.915635 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711905 8.835275 0.000000 24 C 7.860895 2.536322 9.745508 0.000000 25 C 2.089868 7.649849 5.229774 8.000698 0.000000 26 C 8.956962 3.029839 11.059243 1.403627 9.169889 27 C 7.984183 3.768228 9.670127 1.403630 7.769350 28 C 10.004148 4.411477 12.148412 2.425153 10.005273 29 C 9.140145 4.951300 10.892670 2.426028 8.733962 30 C 10.089561 5.212499 12.076068 2.799649 9.809665 31 C 11.324979 6.617336 13.335414 4.228187 10.895625 32 H 4.797987 4.233724 4.857398 5.688929 5.924692 33 H 3.247191 3.775446 6.101289 4.632129 3.889984 34 H 2.645731 4.498240 5.139479 5.982684 4.132621 35 H 6.304940 4.871672 5.719044 4.864293 6.452190 36 H 5.961844 5.803169 4.322754 6.375341 6.415584 37 H 6.876250 4.697684 5.948856 5.370270 7.496910 38 H 3.670968 5.579712 5.075817 5.536904 3.128998 39 H 4.553991 7.206646 3.374994 7.310132 4.102683 40 H 4.638241 8.531009 2.164101 9.965666 5.933371 41 H 5.519555 9.390196 2.146743 9.746189 5.203554 42 H 1.080768 6.923086 4.803489 8.248568 3.149764 43 H 7.584811 1.081203 9.808188 2.945841 8.443528 44 H 3.135220 8.478630 5.778384 8.579162 1.081219 45 H 9.135726 2.738512 11.322702 2.164574 9.573130 46 H 7.326288 4.029113 8.748940 2.148172 7.002263 47 H 10.886908 5.076505 13.148643 3.409850 10.947497 48 H 9.442614 5.892869 11.027640 3.411086 8.807649 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732455 4.912427 6.826554 6.151737 7.009375 34 H 7.025615 6.429287 8.245543 7.742203 8.564270 35 H 6.188025 4.660946 7.125905 5.841596 6.979961 36 H 7.661226 6.340459 8.715631 7.574514 8.680482 37 H 6.510334 5.573604 7.606837 6.817865 7.743627 38 H 6.875146 5.164563 7.722434 6.240667 7.449115 39 H 8.704200 6.881847 9.575608 7.946616 9.241727 40 H 11.150181 10.190960 12.375727 11.515057 12.545949 41 H 11.133138 9.364074 12.047990 10.426532 11.729438 42 H 9.279984 8.532199 10.409082 9.746091 10.623540 43 H 2.927464 4.311187 4.259348 5.312265 5.292574 44 H 9.751030 8.197462 10.478131 9.043600 10.156569 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324294 3.300744 0.000000 34 H 9.927247 2.577938 1.778457 0.000000 35 H 8.219199 3.061658 4.289978 4.727907 0.000000 36 H 9.955388 2.501116 4.743215 4.519876 1.775655 37 H 9.049461 2.483797 4.906069 4.855773 1.774296 38 H 8.614358 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310800 4.507703 4.621127 3.491363 40 H 13.895605 4.521077 6.125969 4.662368 6.452104 41 H 12.859542 5.808989 6.569868 6.159167 5.525981 42 H 11.906768 4.727140 3.640897 2.544184 6.712131 43 H 6.626583 5.172264 4.590868 5.263721 5.934395 44 H 11.148218 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842578 5.943796 7.048337 6.647905 46 H 4.597579 5.563239 4.414479 5.917145 3.817564 47 H 2.673750 8.957176 7.721312 9.091383 8.142040 48 H 2.673390 8.041723 6.638555 8.268432 6.066487 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134724 4.672883 2.394302 0.000000 40 H 4.960398 6.180211 6.006812 4.954214 0.000000 41 H 4.505682 6.274824 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496619 5.224579 4.234972 43 H 6.849164 5.674816 6.556681 8.261330 9.376359 44 H 7.091788 8.242652 3.647722 4.459283 6.724881 45 H 7.970239 6.712385 7.409678 9.223324 11.207298 46 H 5.513816 4.974203 4.243821 5.854382 9.416660 47 H 9.700529 8.515483 8.757890 10.637972 13.290570 48 H 7.822010 7.237383 6.325750 7.910756 11.840333 41 42 43 44 45 41 H 0.000000 42 H 5.989458 0.000000 43 H 10.433087 7.587723 0.000000 44 H 5.408661 4.166922 9.274829 0.000000 45 H 11.589756 9.338271 2.281062 10.236638 0.000000 46 H 8.334830 7.936915 4.777697 7.401853 4.298911 47 H 13.105126 11.247256 4.716005 11.429519 2.459396 48 H 10.352027 10.137621 6.332119 8.996988 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357229105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814659873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3164. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2447 949. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001354 -0.000001734 -0.000001409 2 9 0.000000845 -0.000001215 0.000001028 3 9 -0.000000732 0.000000877 0.000002705 4 8 -0.000000565 0.000000785 0.000000587 5 7 0.000000263 -0.000000528 0.000002393 6 7 0.000000209 -0.000000138 -0.000001529 7 7 -0.000000163 0.000000133 0.000002739 8 7 0.000000264 -0.000000496 0.000004126 9 7 -0.000000760 0.000001269 -0.000003469 10 6 -0.000000123 0.000000028 0.000000573 11 6 0.000000112 -0.000000204 -0.000000645 12 6 0.000000478 -0.000000701 0.000001210 13 6 -0.000000285 0.000000233 0.000001154 14 6 -0.000000387 0.000000557 -0.000001281 15 6 0.000000381 -0.000000659 -0.000001064 16 6 0.000000322 -0.000000340 0.000001249 17 6 -0.000000740 0.000001103 0.000001638 18 6 0.000000537 -0.000000722 -0.000001710 19 6 0.000000136 -0.000000191 0.000001933 20 6 -0.000000966 0.000001357 0.000001991 21 6 0.000000701 -0.000000985 0.000003185 22 6 0.000001123 -0.000001582 -0.000001945 23 6 -0.000000537 0.000000670 0.000002245 24 6 0.000000230 -0.000000292 -0.000002225 25 6 -0.000000244 0.000000251 0.000003718 26 6 0.000000687 -0.000000736 -0.000002815 27 6 -0.000000337 0.000000605 -0.000002013 28 6 0.000000339 -0.000000285 -0.000003306 29 6 -0.000000499 0.000000969 -0.000002176 30 6 -0.000000212 0.000000537 -0.000002887 31 6 -0.000000929 0.000000814 -0.000003016 32 1 0.000000558 -0.000000743 -0.000000576 33 1 0.000000578 -0.000000815 0.000000894 34 1 0.000000969 -0.000001355 0.000001105 35 1 -0.000000740 0.000001080 -0.000001326 36 1 -0.000000571 0.000000846 -0.000000887 37 1 -0.000000211 0.000000351 -0.000002093 38 1 -0.000000598 0.000000814 0.000001295 39 1 -0.000001201 0.000001619 0.000001349 40 1 0.000000449 -0.000000699 0.000002018 41 1 -0.000001494 0.000002013 0.000002286 42 1 0.000001047 -0.000001518 0.000003097 43 1 0.000001534 -0.000002121 -0.000002267 44 1 -0.000000595 0.000000725 0.000004263 45 1 0.000001071 -0.000001422 -0.000003062 46 1 -0.000000671 0.000000930 -0.000001467 47 1 0.000000547 -0.000000723 -0.000003618 48 1 -0.000001172 0.000001635 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004263 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000041 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00213 0.00320 0.00370 0.00626 Eigenvalues --- 0.00670 0.01020 0.01246 0.01498 0.01550 Eigenvalues --- 0.01821 0.01904 0.01945 0.02047 0.02065 Eigenvalues --- 0.02123 0.02130 0.02166 0.02175 0.02178 Eigenvalues --- 0.02189 0.02197 0.02200 0.02222 0.02229 Eigenvalues --- 0.02245 0.02257 0.02271 0.02323 0.02436 Eigenvalues --- 0.02489 0.02511 0.02746 0.03525 0.04070 Eigenvalues --- 0.04948 0.05155 0.05408 0.05619 0.05668 Eigenvalues --- 0.05683 0.05951 0.06631 0.06712 0.07045 Eigenvalues --- 0.07882 0.08510 0.08849 0.09228 0.12704 Eigenvalues --- 0.14106 0.14929 0.15534 0.15965 0.15987 Eigenvalues --- 0.16001 0.16003 0.16009 0.16011 0.16034 Eigenvalues --- 0.16052 0.16105 0.16162 0.16373 0.17269 Eigenvalues --- 0.17933 0.19826 0.21080 0.22089 0.22158 Eigenvalues --- 0.22486 0.22793 0.23201 0.23923 0.24195 Eigenvalues --- 0.24651 0.24785 0.24973 0.25040 0.25223 Eigenvalues --- 0.25376 0.25842 0.25969 0.26511 0.27922 Eigenvalues --- 0.28537 0.29058 0.30823 0.32146 0.32280 Eigenvalues --- 0.33156 0.33706 0.34235 0.34452 0.34478 Eigenvalues --- 0.34635 0.34659 0.34924 0.35189 0.35340 Eigenvalues --- 0.35369 0.35426 0.35487 0.35565 0.35612 Eigenvalues --- 0.35716 0.35940 0.36054 0.36181 0.36286 Eigenvalues --- 0.37593 0.41233 0.42160 0.42359 0.42970 Eigenvalues --- 0.43407 0.44731 0.45346 0.45752 0.46153 Eigenvalues --- 0.46579 0.46721 0.47243 0.47495 0.47774 Eigenvalues --- 0.49273 0.49411 0.49962 0.50183 0.52479 Eigenvalues --- 0.53203 0.54084 0.55417 0.56681 0.61538 Eigenvalues --- 0.63579 0.67293 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.55651576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27282312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23615 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17843 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05818 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 -0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 -0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00000 -0.00000 -1.01153 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0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.191606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632350 2.627217 2 9 0 -3.562722 -1.019425 1.751012 3 9 0 -6.953497 -0.906468 -1.481422 4 8 0 -0.769918 0.276157 -1.203099 5 7 0 -2.139475 1.986222 0.764348 6 7 0 1.556502 -1.068163 0.257563 7 7 0 -1.855735 2.696827 -0.348895 8 7 0 -3.727045 3.486201 0.631649 9 7 0 8.614143 0.926790 -1.746331 10 6 0 -1.497963 -0.215950 -0.101455 11 6 0 -0.872967 -1.582241 0.305323 12 6 0 -1.382490 0.793791 1.068569 13 6 0 -2.971773 -0.418656 -0.466351 14 6 0 -0.802236 -2.535996 -0.888566 15 6 0 0.489484 -1.405522 0.914388 16 6 0 -3.934364 -0.804129 0.467448 17 6 0 -3.417746 -0.207595 -1.772132 18 6 0 2.656137 -0.963906 1.077843 19 6 0 -5.274463 -0.974738 0.158329 20 6 0 -4.752249 -0.367583 -2.134354 21 6 0 -3.261669 2.458880 1.325485 22 6 0 2.412123 -1.233163 2.402277 23 6 0 -5.660241 -0.748768 -1.156428 24 6 0 3.943316 -0.572075 0.491427 25 6 0 -2.836602 3.584778 -0.383088 26 6 0 5.139763 -0.644675 1.221778 27 6 0 3.983348 -0.109804 -0.833292 28 6 0 6.342741 -0.258717 0.652467 29 6 0 5.180930 0.277311 -1.414478 30 6 0 6.368273 0.205799 -0.671559 31 6 0 7.606050 0.602992 -1.263901 32 1 0 -1.530795 -2.008697 1.069473 33 1 0 -0.332079 1.063931 1.199526 34 1 0 -1.766385 0.383427 2.001141 35 1 0 -0.133952 -2.135020 -1.652039 36 1 0 -1.794039 -2.674784 -1.326898 37 1 0 -0.424267 -3.510951 -0.570071 38 1 0 -0.985781 1.225742 -1.277531 39 1 0 -2.686387 0.084311 -2.517589 40 1 0 -5.988678 -1.270823 0.917920 41 1 0 -5.088623 -0.201787 -3.152066 42 1 0 -3.687873 2.036005 2.224143 43 1 0 3.095435 -1.208782 3.239827 44 1 0 -2.900939 4.328240 -1.165493 45 1 0 5.137302 -1.016582 2.241340 46 1 0 3.057984 -0.056686 -1.396747 47 1 0 7.264283 -0.319218 1.222394 48 1 0 5.204673 0.636668 -2.438322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771411 4.686015 0.000000 4 O 4.545402 4.266738 6.301802 0.000000 5 N 4.998325 3.468869 6.048631 2.944631 0.000000 6 N 2.562168 5.332844 8.687364 3.058261 4.821446 7 N 5.869572 4.597167 6.344567 2.787168 1.350844 8 N 7.094641 4.645497 5.845562 4.734478 2.188133 9 N 9.345176 12.817769 15.677450 9.422263 11.093521 10 C 3.815698 2.887981 5.669565 1.409198 2.451675 11 C 2.840250 3.105086 6.373536 2.395747 3.814272 12 C 3.593695 2.916657 6.358415 2.409079 1.444807 13 C 4.998473 2.372097 4.137929 2.423577 2.826797 14 C 3.952763 4.109457 6.390997 2.829873 4.997077 15 C 1.749152 4.155645 7.834980 2.982933 4.293933 16 C 5.235166 1.353516 3.594958 3.737842 3.331041 17 C 6.233377 3.618373 3.615863 2.751146 3.588947 18 C 2.536710 6.255433 9.944757 4.298640 5.639098 19 C 6.554958 2.338523 2.347892 4.869204 4.354617 20 C 7.394580 4.115330 2.358434 4.140120 4.557353 21 C 5.884138 3.517145 5.730086 4.167354 1.340746 22 C 1.712499 6.014034 10.144194 5.040056 5.810705 23 C 7.506175 3.595281 1.342758 4.996790 4.854415 24 C 3.975697 7.624125 11.079010 5.079911 6.604522 25 C 7.016462 5.126433 6.190836 3.986297 2.087577 26 C 4.702663 8.726613 12.394465 6.453859 7.753590 27 C 4.966886 8.028027 10.984958 4.783227 6.665939 28 C 6.077047 9.995183 13.481951 7.370152 8.774979 29 C 6.285579 9.388999 12.192215 5.954601 7.826620 30 C 6.759462 10.295372 13.392631 7.158300 8.809853 31 C 8.183993 11.681756 14.639201 8.382563 10.049994 32 H 2.797390 2.360484 6.093248 3.311205 4.052527 33 H 3.241200 3.883499 7.410339 2.566106 2.075254 34 H 3.293686 2.292898 6.379514 3.357321 2.058593 35 H 4.400858 4.958001 6.931424 2.533728 5.181282 36 H 4.822379 3.916884 5.456264 3.126052 5.120313 37 H 3.893477 4.630877 7.088351 3.855177 5.911135 38 H 5.144969 4.566561 6.340467 0.976651 2.465484 39 H 6.427110 4.495236 4.501500 2.331854 3.832425 40 H 6.973154 2.577306 2.611603 5.841860 5.044630 41 H 8.347283 5.199719 2.601035 4.762155 5.368721 42 H 5.781108 3.094376 5.749231 4.832961 2.128619 43 H 2.449354 6.825209 11.106872 6.073351 6.613647 44 H 7.958069 6.127110 6.627610 4.578432 3.128764 45 H 4.435178 8.713831 12.651423 6.959209 8.009358 46 H 4.893492 7.393849 10.047838 3.847223 5.988104 47 H 6.780615 10.862494 14.484500 8.413435 9.693066 48 H 7.109496 9.856997 12.293007 6.111586 8.124955 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985559 2.255300 0.000000 9 N 7.603008 10.710005 12.826157 0.000000 10 C 3.191382 2.945080 4.383169 10.308548 0.000000 11 C 2.483723 4.438948 5.825921 10.025457 1.556548 12 C 3.572433 2.419651 3.596792 10.386243 1.549796 13 C 4.631542 3.311431 4.126009 11.733798 1.531781 14 C 3.005294 5.365029 6.865305 10.069501 2.546800 15 C 1.297597 4.891339 6.464365 8.861670 2.529222 16 C 5.501216 4.152566 4.298473 12.859313 2.570147 17 C 5.440899 3.591817 4.417913 12.085274 2.544955 18 C 1.375837 5.982770 7.794072 6.859193 4.382548 19 C 6.832324 5.042357 4.745367 14.146975 3.860725 20 C 6.783245 4.579112 4.853191 13.434523 3.840058 21 C 6.065910 2.199277 1.324150 12.361969 3.507354 22 C 2.314975 6.420933 7.943356 7.767972 4.753122 23 C 7.360894 5.196008 4.986925 14.384490 4.326826 24 C 2.449015 6.709758 8.678923 5.391733 5.485057 25 C 6.431147 1.323528 1.353624 11.833972 4.039406 26 C 3.734811 7.910097 9.799627 4.832234 6.781900 27 C 2.828073 6.496669 8.632929 4.832435 5.530970 28 C 4.870240 8.772284 10.743623 3.509833 7.876984 29 C 4.212184 7.516926 9.686879 3.509830 6.824584 30 C 5.063535 8.599049 10.694618 2.592083 7.898137 31 C 6.457913 9.733795 11.846732 1.163544 9.214392 32 H 3.327943 4.925374 5.933727 10.930032 2.141517 33 H 2.999976 2.717625 4.208999 9.419754 2.165625 34 H 4.023525 3.298859 3.917513 11.049623 2.202774 35 H 2.764489 5.292397 7.051501 9.268913 2.819161 36 H 4.039538 5.460265 6.747603 11.021684 2.763193 37 H 3.252021 6.374522 7.830237 10.137554 3.497064 38 H 3.752561 1.945065 4.033506 9.616012 1.929757 39 H 5.199209 3.495491 4.751159 11.358107 2.709282 40 H 7.576733 5.867562 5.275055 15.005670 4.724236 41 H 7.518901 5.168298 5.456340 13.820839 4.711610 42 H 6.403652 3.227064 2.154215 12.974384 3.908377 43 H 3.358867 7.255811 8.682839 7.738125 5.766211 44 H 7.142481 2.102568 2.149697 12.020996 4.873416 45 H 4.093918 8.330743 10.071882 5.636190 7.082122 46 H 2.452402 5.729264 7.918527 5.653347 4.739178 47 H 5.837001 9.733458 11.646437 3.491129 8.862291 48 H 4.845967 7.645870 9.865098 3.491062 7.149352 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489409 0.000000 16 C 3.162893 3.070302 1.395404 3.827318 4.486854 17 C 3.561091 3.635192 1.395887 3.611513 4.890691 18 C 3.665201 4.404554 5.861331 4.277683 2.217234 19 C 4.445653 4.370775 2.449864 4.851219 5.829261 20 C 4.740912 4.791949 2.440274 4.675104 6.152065 21 C 4.803883 2.523855 3.402195 5.991629 5.401273 22 C 3.912913 4.504043 6.154574 4.781122 2.437224 23 C 5.074386 5.062534 2.795182 5.183257 6.522172 24 C 4.924597 5.528372 6.982788 5.318047 3.578056 25 C 5.570265 3.465740 4.006581 6.469777 6.135909 26 C 6.154011 6.680752 8.288418 6.583161 4.722126 27 C 5.200799 5.764181 6.971638 5.365750 4.115866 28 C 7.344295 7.807696 9.382830 7.655814 5.970292 29 C 6.562417 7.036388 8.237103 6.632462 5.501382 30 C 7.522430 7.965433 9.363146 7.679892 6.298551 31 C 8.895586 9.288201 10.656932 8.982951 7.708734 32 H 1.094772 2.806409 2.638826 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188156 2.618104 34 H 2.745513 1.088790 2.860911 4.219362 3.077388 35 H 2.164019 4.187898 3.522071 1.090998 2.739961 36 H 2.169371 4.235403 2.686579 1.093192 3.442218 37 H 2.165079 4.704692 4.007846 1.093086 2.733385 38 H 3.225357 2.418294 2.703003 3.786245 3.728869 39 H 3.746294 3.881241 2.131196 3.615211 4.907568 40 H 5.161662 5.049979 3.426969 5.635888 6.479563 41 H 5.624140 5.704416 3.426537 5.380063 7.007161 42 H 4.969635 2.862383 3.711728 6.238513 5.568651 43 H 4.949646 5.364371 7.153395 5.830692 3.498193 44 H 6.419483 4.448489 4.798630 7.183243 6.978316 45 H 6.339674 6.867353 8.570076 6.883535 4.849154 46 H 4.547169 5.149651 6.111843 4.615899 3.709164 47 H 8.285595 8.719469 10.374902 8.627803 6.868248 48 H 7.027721 7.464161 8.476830 6.967819 6.135488 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620635 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762043 1.392013 8.096789 2.428527 0.000000 21 C 3.440345 4.090193 6.840849 4.147689 4.709693 22 C 6.648724 7.243262 1.373378 8.011597 8.523994 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709849 1.467735 9.232580 9.085669 25 C 4.603368 4.080351 7.279768 5.198604 4.728403 26 C 9.106823 9.076646 2.508192 10.473584 10.449512 27 C 8.053830 7.461044 2.478592 9.350854 8.835715 28 C 10.293231 10.057256 3.777471 11.649733 11.440150 29 C 9.370151 8.619761 3.758572 10.646904 9.980087 30 C 10.414491 9.856385 4.267151 11.731823 11.230964 31 C 11.754094 11.065236 5.695663 13.054485 12.426877 32 H 2.755098 3.857366 4.315328 3.989274 4.830686 33 H 4.123353 4.468654 3.613359 5.446780 5.718557 34 H 2.909061 4.160996 4.714497 4.188935 5.155746 35 H 4.550454 3.809553 4.075336 5.572121 4.968413 36 H 3.361550 2.986918 5.339845 4.148422 3.837469 37 H 4.552374 4.617145 4.323419 5.521534 5.573075 38 H 3.982395 2.865928 4.858591 5.029573 4.178411 39 H 3.355177 1.084343 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414818 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348596 4.590961 7.110551 3.981133 5.089856 43 H 7.567556 8.279108 2.219712 8.922197 9.548591 44 H 5.484130 4.605313 7.995027 5.958834 5.139728 45 H 9.245916 9.484264 2.740927 10.618170 10.833795 46 H 7.275083 6.488357 2.666107 8.525887 7.851144 47 H 11.234535 11.094386 4.655269 12.600877 12.476664 48 H 9.697494 8.689229 4.628206 10.915654 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860926 2.536323 9.745510 0.000000 25 C 2.089868 7.649831 5.229781 8.000718 0.000000 26 C 8.956946 3.029837 11.059241 1.403628 9.169856 27 C 7.984280 3.768234 9.670135 1.403630 7.769449 28 C 10.004148 4.411478 12.148409 2.425153 10.005257 29 C 9.140247 4.951307 10.892677 2.426029 8.734066 30 C 10.089616 5.212504 12.076070 2.799650 9.809712 31 C 11.325042 6.617341 13.335416 4.228189 10.895681 32 H 4.797991 4.233724 4.857405 5.688928 5.924696 33 H 3.247191 3.775433 6.101288 4.632162 3.889983 34 H 2.645731 4.498245 5.139477 5.982717 4.132621 35 H 6.304933 4.871686 5.719021 4.864294 6.452181 36 H 5.961843 5.803173 4.322745 6.375337 6.415592 37 H 6.876253 4.697689 5.948857 5.370247 7.496912 38 H 3.670966 5.579691 5.075819 5.536908 3.128996 39 H 4.553981 7.206637 3.374994 7.310129 4.102673 40 H 4.638251 8.531014 2.164101 9.965674 5.933385 41 H 5.519545 9.390190 2.146744 9.746183 5.203548 42 H 1.080768 6.923088 4.803483 8.248602 3.149764 43 H 7.584802 1.081203 9.808187 2.945845 8.443506 44 H 3.135220 8.478609 5.778395 8.579178 1.081219 45 H 9.135663 2.738505 11.322698 2.164575 9.573049 46 H 7.326434 4.029121 8.748954 2.148171 7.002422 47 H 10.886879 5.076502 13.148637 3.409850 10.947449 48 H 9.442757 5.892877 11.027650 3.411086 8.807806 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411147 1.403378 1.402437 0.000000 31 C 3.717236 3.717187 2.451725 2.451521 1.428539 32 H 6.810293 6.134499 8.076440 7.512861 8.386326 33 H 5.732442 4.912526 6.826558 6.151833 7.009427 34 H 7.025616 6.429364 8.245556 7.742280 8.564318 35 H 6.188055 4.660902 7.125926 5.841553 6.979951 36 H 7.661247 6.340423 8.715644 7.574478 8.680470 37 H 6.510353 5.573523 7.606841 6.817784 7.743587 38 H 6.875122 5.164617 7.722418 6.240720 7.449134 39 H 8.704190 6.881853 9.575598 7.946620 9.241724 40 H 11.150184 10.190977 12.375731 11.515074 12.545960 41 H 11.133129 9.364072 12.047979 10.426527 11.729430 42 H 9.279975 8.532294 10.409089 9.746191 10.623598 43 H 2.927459 4.311200 4.259349 5.312280 5.292584 44 H 9.750992 8.197561 10.478109 9.043706 10.156613 45 H 1.085277 3.406937 2.133532 3.878281 3.390351 46 H 3.396500 1.084712 3.876818 2.149131 3.398943 47 H 2.149304 3.877401 1.085227 3.413108 2.159984 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324352 3.300739 0.000000 34 H 9.927298 2.577938 1.778456 0.000000 35 H 8.219185 3.061659 4.289985 4.727910 0.000000 36 H 9.955374 2.501112 4.743220 4.519874 1.775655 37 H 9.049416 2.483802 4.906069 4.855779 1.774296 38 H 8.614381 4.033245 2.566968 3.473979 3.487204 39 H 10.381476 4.310811 4.507700 4.621124 3.491351 40 H 13.895617 4.521079 6.125969 4.662367 6.452081 41 H 12.859533 5.808998 6.569864 6.159163 5.525960 42 H 11.906834 4.727141 3.640896 2.544182 6.712123 43 H 6.626593 5.172263 4.590850 5.263722 5.934409 44 H 11.148273 6.857780 4.779965 5.184239 7.047459 45 H 4.583061 6.842593 5.943740 7.048306 6.647964 46 H 4.597579 5.563226 4.414629 5.917253 3.817474 47 H 2.673749 8.957183 7.721292 9.091377 8.142075 48 H 2.673390 8.041711 6.638684 8.268532 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983694 4.822039 0.000000 39 H 3.134746 4.672892 2.394299 0.000000 40 H 4.960375 6.180207 6.006815 4.954214 0.000000 41 H 4.505689 6.274829 4.731283 2.501030 4.303223 42 H 6.195807 7.016229 4.496616 5.224567 4.234977 43 H 6.849168 5.674822 6.556658 8.261319 9.376365 44 H 7.091800 8.242654 3.647722 4.459275 6.724898 45 H 7.970285 6.712449 7.409630 9.223312 11.207298 46 H 5.513750 4.974074 4.243922 5.854398 9.416683 47 H 9.700556 8.515509 8.757859 10.637958 13.290570 48 H 7.821953 7.237270 6.325833 7.910766 11.840355 41 42 43 44 45 41 H 0.000000 42 H 5.989444 0.000000 43 H 10.433080 7.587722 0.000000 44 H 5.408659 4.166922 9.274802 0.000000 45 H 11.589749 9.338217 2.281039 10.236550 0.000000 46 H 8.334831 7.937052 4.777714 7.402015 4.298911 47 H 13.105113 11.247236 4.716000 11.429462 2.459393 48 H 10.352023 10.137757 6.332136 8.997152 4.963568 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627986 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349148768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0806580007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2305 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3366 452. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000714 -0.000001649 -0.000001897 2 9 0.000000711 -0.000001270 0.000000894 3 9 -0.000000486 0.000000869 0.000002842 4 8 -0.000000312 0.000000675 0.000000315 5 7 0.000001007 -0.000000810 0.000002202 6 7 0.000000322 0.000000057 -0.000001127 7 7 -0.000000160 0.000000281 0.000002245 8 7 0.000000419 -0.000000467 0.000003666 9 7 -0.000000842 0.000001285 -0.000003499 10 6 0.000000492 -0.000000209 0.000000879 11 6 0.000000242 0.000000148 -0.000000458 12 6 0.000000667 -0.000000602 0.000001307 13 6 -0.000000020 0.000000427 0.000000722 14 6 -0.000000341 0.000000219 -0.000001445 15 6 0.000000574 -0.000000821 -0.000000548 16 6 -0.000000415 -0.000000614 0.000002320 17 6 -0.000001265 0.000001109 0.000000912 18 6 -0.000000047 -0.000000915 -0.000002497 19 6 0.000000375 -0.000000172 0.000002052 20 6 -0.000001264 0.000001263 0.000002329 21 6 0.000000205 -0.000000837 0.000003317 22 6 0.000001525 -0.000001542 -0.000001730 23 6 -0.000000439 0.000000859 0.000001572 24 6 0.000000485 -0.000000162 -0.000002086 25 6 -0.000000570 0.000000243 0.000004465 26 6 0.000000798 -0.000000788 -0.000002767 27 6 -0.000000509 0.000000743 -0.000002412 28 6 0.000000175 -0.000000628 -0.000002555 29 6 -0.000000988 0.000000940 -0.000002134 30 6 -0.000000273 0.000000630 -0.000003189 31 6 -0.000000516 0.000000902 -0.000003088 32 1 0.000000575 -0.000000717 -0.000000632 33 1 0.000000458 -0.000000766 0.000000880 34 1 0.000000899 -0.000001523 0.000001083 35 1 -0.000000671 0.000001146 -0.000001328 36 1 -0.000000597 0.000000885 -0.000000868 37 1 -0.000000313 0.000000477 -0.000002053 38 1 -0.000000697 0.000000945 0.000001385 39 1 -0.000001058 0.000001577 0.000001477 40 1 0.000000418 -0.000000711 0.000002040 41 1 -0.000001480 0.000002000 0.000002330 42 1 0.000000927 -0.000001437 0.000003273 43 1 0.000001741 -0.000002112 -0.000002188 44 1 -0.000000503 0.000000622 0.000004247 45 1 0.000001051 -0.000001479 -0.000003133 46 1 -0.000000522 0.000000957 -0.000001374 47 1 0.000000691 -0.000000756 -0.000003604 48 1 -0.000001180 0.000001727 -0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004465 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000943 RMS 0.000000149 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= 1.23D-11 DEPred=-2.19D-11 R=-5.60D-01 Trust test=-5.60D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00247 0.00289 0.00334 0.00616 Eigenvalues --- 0.00671 0.01011 0.01250 0.01512 0.01553 Eigenvalues --- 0.01817 0.01906 0.01946 0.02049 0.02065 Eigenvalues --- 0.02123 0.02130 0.02162 0.02175 0.02178 Eigenvalues --- 0.02187 0.02197 0.02201 0.02222 0.02231 Eigenvalues --- 0.02245 0.02258 0.02271 0.02332 0.02443 Eigenvalues --- 0.02473 0.02512 0.02756 0.03608 0.04047 Eigenvalues --- 0.04941 0.05092 0.05435 0.05614 0.05669 Eigenvalues --- 0.05681 0.05958 0.06601 0.06705 0.06993 Eigenvalues --- 0.07859 0.08511 0.08793 0.09233 0.12616 Eigenvalues --- 0.13815 0.14902 0.15576 0.15959 0.15987 Eigenvalues --- 0.16001 0.16003 0.16010 0.16011 0.16031 Eigenvalues --- 0.16054 0.16093 0.16172 0.16402 0.17281 Eigenvalues --- 0.17933 0.19798 0.21383 0.22044 0.22154 Eigenvalues --- 0.22519 0.22775 0.22973 0.23854 0.24195 Eigenvalues --- 0.24550 0.24786 0.24982 0.25032 0.25202 Eigenvalues --- 0.25397 0.25843 0.25972 0.26471 0.27883 Eigenvalues --- 0.28445 0.29060 0.30781 0.32133 0.32289 Eigenvalues --- 0.33159 0.33684 0.34240 0.34451 0.34471 Eigenvalues --- 0.34628 0.34630 0.34920 0.35167 0.35340 Eigenvalues --- 0.35370 0.35425 0.35481 0.35564 0.35580 Eigenvalues --- 0.35736 0.35927 0.36056 0.36164 0.36273 Eigenvalues --- 0.37570 0.41105 0.42067 0.42342 0.42465 Eigenvalues --- 0.43386 0.44810 0.45535 0.45807 0.46130 Eigenvalues --- 0.46577 0.46830 0.47283 0.47486 0.47782 Eigenvalues --- 0.49346 0.49388 0.49918 0.50422 0.52483 Eigenvalues --- 0.53037 0.54027 0.55205 0.56598 0.61479 Eigenvalues --- 0.63502 0.67065 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.09518385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37228 0.62772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23615 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.864407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632378 2.627215 2 9 0 -3.562716 -1.019392 1.751026 3 9 0 -6.953508 -0.906457 -1.481389 4 8 0 -0.769919 0.276131 -1.203121 5 7 0 -2.139453 1.986224 0.764321 6 7 0 1.556496 -1.068166 0.257565 7 7 0 -1.855722 2.696814 -0.348935 8 7 0 -3.727018 3.486209 0.631620 9 7 0 8.614127 0.926851 -1.746303 10 6 0 -1.497960 -0.215960 -0.101466 11 6 0 -0.872971 -1.582250 0.305324 12 6 0 -1.382472 0.793792 1.068547 13 6 0 -2.971774 -0.418661 -0.466350 14 6 0 -0.802243 -2.536016 -0.888557 15 6 0 0.489480 -1.405533 0.914390 16 6 0 -3.934363 -0.804112 0.467461 17 6 0 -3.417754 -0.207617 -1.772132 18 6 0 2.656132 -0.963919 1.077844 19 6 0 -5.274464 -0.974714 0.158353 20 6 0 -4.752260 -0.367600 -2.134344 21 6 0 -3.261639 2.458894 1.325465 22 6 0 2.412123 -1.233189 2.402275 23 6 0 -5.660249 -0.748762 -1.156406 24 6 0 3.943310 -0.572076 0.491431 25 6 0 -2.836586 3.584769 -0.383126 26 6 0 5.139765 -0.644733 1.221764 27 6 0 3.983331 -0.109735 -0.833265 28 6 0 6.342741 -0.258760 0.652459 29 6 0 5.180911 0.277396 -1.414444 30 6 0 6.368262 0.205828 -0.671542 31 6 0 7.606037 0.603038 -1.263877 32 1 0 -1.530802 -2.008696 1.069476 33 1 0 -0.332058 1.063929 1.199492 34 1 0 -1.766361 0.383438 2.001125 35 1 0 -0.133946 -2.135056 -1.652027 36 1 0 -1.794044 -2.674794 -1.326896 37 1 0 -0.424291 -3.510974 -0.570049 38 1 0 -0.985780 1.225716 -1.277563 39 1 0 -2.686396 0.084271 -2.517597 40 1 0 -5.988679 -1.270782 0.917952 41 1 0 -5.088639 -0.201818 -3.152057 42 1 0 -3.687835 2.036033 2.224133 43 1 0 3.095437 -1.208813 3.239824 44 1 0 -2.900927 4.328222 -1.165540 45 1 0 5.137310 -1.016700 2.241304 46 1 0 3.057961 -0.056574 -1.396705 47 1 0 7.264290 -0.319306 1.222370 48 1 0 5.204647 0.636808 -2.438269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545419 4.266741 6.301802 0.000000 5 N 4.998343 3.468860 6.048631 2.944633 0.000000 6 N 2.562168 5.332836 8.687363 3.058259 4.821425 7 N 5.869596 4.597157 6.344559 2.787169 1.350844 8 N 7.094656 4.645482 5.845559 4.734481 2.188133 9 N 9.345173 12.817748 15.677450 9.422251 11.093466 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593711 2.916656 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952753 4.109471 6.391007 2.829870 4.997078 15 C 1.749151 4.155641 7.834979 2.982940 4.293929 16 C 5.235165 1.353516 3.594958 3.737844 3.331036 17 C 6.233381 3.618374 3.615863 2.751148 3.588953 18 C 2.536710 6.255423 9.944755 4.298645 5.639084 19 C 6.554955 2.338523 2.347892 4.869204 4.354612 20 C 7.394581 4.115331 2.358433 4.140121 4.557357 21 C 5.884149 3.517133 5.730088 4.167357 1.340747 22 C 1.712500 6.014028 10.144192 5.040071 5.810710 23 C 7.506172 3.595282 1.342758 4.996791 4.854415 24 C 3.975696 7.624112 11.079010 5.079910 6.604496 25 C 7.016482 5.126419 6.190827 3.986300 2.087577 26 C 4.702662 8.726606 12.394465 6.453869 7.753593 27 C 4.966884 8.028004 10.984956 4.783207 6.665868 28 C 6.077045 9.995173 13.481952 7.370157 8.774969 29 C 6.285577 9.388975 12.192214 5.954581 7.826546 30 C 6.759460 10.295354 13.392632 7.158293 8.809809 31 C 8.183990 11.681736 14.639202 8.382553 10.049943 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241227 3.883499 7.410340 2.566105 2.075254 34 H 3.293693 2.292896 6.379516 3.357321 2.058593 35 H 4.400843 4.958017 6.931449 2.533732 5.181287 36 H 4.822374 3.916906 5.456276 3.126037 5.120310 37 H 3.893462 4.630883 7.088351 3.855178 5.911133 38 H 5.144991 4.566559 6.340464 0.976652 2.465486 39 H 6.427115 4.495236 4.501501 2.331853 3.832434 40 H 6.973149 2.577306 2.611602 5.841861 5.044624 41 H 8.347285 5.199720 2.601035 4.762156 5.368728 42 H 5.781115 3.094368 5.749240 4.832966 2.128620 43 H 2.449356 6.825203 11.106870 6.073368 6.613656 44 H 7.958091 6.127096 6.627597 4.578433 3.128764 45 H 4.435178 8.713830 12.651422 6.959226 8.009389 46 H 4.893490 7.393821 10.047834 3.847185 5.988002 47 H 6.780615 10.862488 14.484503 8.413446 9.693073 48 H 7.109493 9.856968 12.293006 6.111556 8.124857 6 7 8 9 10 6 N 0.000000 7 N 5.117241 0.000000 8 N 6.985540 2.255300 0.000000 9 N 7.603008 10.709956 12.826094 0.000000 10 C 3.191373 2.945078 4.383169 10.308530 0.000000 11 C 2.483722 4.438946 5.825919 10.025457 1.556547 12 C 3.572410 2.419651 3.596792 10.386196 1.549796 13 C 4.631537 3.311426 4.126008 11.733788 1.531782 14 C 3.005300 5.365028 6.865307 10.069518 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529222 16 C 5.501211 4.152557 4.298463 12.859300 2.570149 17 C 5.440898 3.591817 4.417920 12.085273 2.544956 18 C 1.375836 5.982766 7.794059 6.859192 4.382544 19 C 6.832320 5.042346 4.745356 14.146966 3.860726 20 C 6.783246 4.579110 4.853197 13.434526 3.840059 21 C 6.065887 2.199277 1.324150 12.361907 3.507355 22 C 2.314976 6.420949 7.943361 7.767968 4.753128 23 C 7.360893 5.196001 4.986922 14.384487 4.326827 24 C 2.449016 6.709742 8.678897 5.391731 5.485049 25 C 6.431132 1.323528 1.353623 11.833917 4.039405 26 C 3.734808 7.910112 9.799632 4.832235 6.781900 27 C 2.828078 6.496602 8.632855 4.832434 5.530945 28 C 4.870238 8.772287 10.743616 3.509833 7.876980 29 C 4.212188 7.516854 9.686798 3.509829 6.824560 30 C 5.063535 8.599012 10.694570 2.592083 7.898123 31 C 6.457914 9.733751 11.846676 1.163544 9.214375 32 H 3.327943 4.925372 5.933722 10.930033 2.141516 33 H 2.999948 2.717627 4.208999 9.419699 2.165626 34 H 4.023498 3.298860 3.917513 11.049572 2.202773 35 H 2.764488 5.292403 7.051512 9.268924 2.819166 36 H 4.039541 5.460255 6.747601 11.021695 2.763188 37 H 3.252041 6.374521 7.830235 10.137596 3.497063 38 H 3.752556 1.945066 4.033509 9.615989 1.929756 39 H 5.199208 3.495496 4.751173 11.358109 2.709281 40 H 7.576729 5.867550 5.275041 15.005658 4.724238 41 H 7.518903 5.168299 5.456351 13.820848 4.711611 42 H 6.403629 3.227065 2.154215 12.974318 3.908381 43 H 3.358867 7.255832 8.682848 7.738117 5.766218 44 H 7.142468 2.102567 2.149697 12.020944 4.873413 45 H 4.093910 8.330788 10.071921 5.636191 7.082130 46 H 2.452411 5.729158 7.918419 5.653346 4.739141 47 H 5.836998 9.733479 11.646450 3.491130 8.862293 48 H 4.845973 7.645767 9.864985 3.491060 7.149321 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827330 4.486852 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665200 4.404538 5.861328 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851231 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402197 5.991631 5.401266 22 C 3.912913 4.504046 6.154576 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528346 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006577 6.469778 6.135909 26 C 6.154006 6.680749 8.288420 6.583150 4.722123 27 C 5.200803 5.764120 6.971624 5.365782 4.115869 28 C 7.344292 7.807682 9.382829 7.655809 5.970289 29 C 6.562421 7.036326 8.237089 6.632493 5.501385 30 C 7.522430 7.965393 9.363139 7.679906 6.298551 31 C 8.895586 9.288158 10.656922 8.982967 7.708734 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618100 34 H 2.745508 1.088790 2.860912 4.219360 3.077374 35 H 2.164019 4.187898 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635903 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711734 6.238519 5.568642 43 H 4.949647 5.364377 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183242 6.978318 45 H 6.339664 6.867372 8.570081 6.883505 4.849146 46 H 4.547177 5.149566 6.111822 4.615953 3.709170 47 H 8.285591 8.719469 10.374905 8.627791 6.868245 48 H 7.027728 7.464082 8.476811 6.967865 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440339 4.090202 6.840832 4.147684 4.709702 22 C 6.648721 7.243268 1.373378 8.011593 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603357 4.080354 7.279763 5.198591 4.728403 26 C 9.106820 9.076652 2.508191 10.473581 10.449518 27 C 8.053814 7.461039 2.478592 9.350843 8.835714 28 C 10.293226 10.057261 3.777471 11.649729 11.440156 29 C 9.370135 8.619756 3.758572 10.646893 9.980088 30 C 10.414480 9.856386 4.267150 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054476 12.426880 32 H 2.755096 3.857358 4.315327 3.989270 4.830678 33 H 4.123354 4.468657 3.613342 5.446781 5.718560 34 H 2.909061 4.160999 4.714474 4.188935 5.155750 35 H 4.550474 3.809571 4.075327 5.572144 4.968435 36 H 3.361567 2.986909 5.339844 4.148441 3.837467 37 H 4.552377 4.617140 4.323430 5.521536 5.573072 38 H 3.982393 2.865927 4.858596 5.029569 4.178409 39 H 3.355177 1.084343 6.524454 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348596 4.590975 7.110529 3.981136 5.089870 43 H 7.567554 8.279115 2.219712 8.922193 9.548595 44 H 5.484117 4.605312 7.995025 5.958818 5.139724 45 H 9.245916 9.484271 2.740925 10.618168 10.833800 46 H 7.275062 6.488346 2.666108 8.525872 7.851140 47 H 11.234534 11.094394 4.655269 12.600875 12.476672 48 H 9.697474 8.689222 4.628206 10.915641 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711907 8.835274 0.000000 24 C 7.860896 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229773 8.000700 0.000000 26 C 8.956944 3.029838 11.059241 1.403628 9.169871 27 C 7.984207 3.768230 9.670130 1.403630 7.769379 28 C 10.004134 4.411477 12.148410 2.425153 10.005258 29 C 9.140168 4.951302 10.892673 2.426029 8.733990 30 C 10.089566 5.212500 12.076068 2.799649 9.809672 31 C 11.324985 6.617337 13.335414 4.228187 10.895633 32 H 4.797988 4.233724 4.857399 5.688929 5.924692 33 H 3.247190 3.775442 6.101289 4.632130 3.889984 34 H 2.645731 4.498236 5.139479 5.982685 4.132621 35 H 6.304942 4.871673 5.719045 4.864292 6.452191 36 H 5.961845 5.803170 4.322755 6.375340 6.415584 37 H 6.876251 4.697686 5.948856 5.370269 7.496911 38 H 3.670969 5.579710 5.075816 5.536905 3.128999 39 H 4.553994 7.206645 3.374994 7.310132 4.102683 40 H 4.638243 8.531008 2.164101 9.965666 5.933369 41 H 5.519557 9.390195 2.146743 9.746189 5.203553 42 H 1.080768 6.923080 4.803493 8.248568 3.149764 43 H 7.584805 1.081203 9.808187 2.945842 8.443524 44 H 3.135220 8.478626 5.778383 8.579164 1.081219 45 H 9.135692 2.738508 11.322699 2.164574 9.573096 46 H 7.326332 4.029116 8.748946 2.148171 7.002314 47 H 10.886883 5.076503 13.148640 3.409850 10.947471 48 H 9.442652 5.892872 11.027644 3.411086 8.807695 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451725 2.451520 1.428539 32 H 6.810290 6.134504 8.076438 7.512866 8.386327 33 H 5.732440 4.912450 6.826543 6.151757 7.009379 34 H 7.025604 6.429303 8.245535 7.742218 8.564274 35 H 6.188034 4.660930 7.125912 5.841581 6.979957 36 H 7.661235 6.340446 8.715637 7.574502 8.680479 37 H 6.510349 5.573584 7.606848 6.817846 7.743623 38 H 6.875137 5.164580 7.722426 6.240682 7.449118 39 H 8.704198 6.881851 9.575606 7.946619 9.241728 40 H 11.150179 10.190965 12.375725 11.515062 12.545950 41 H 11.133137 9.364076 12.047989 10.426533 11.729438 42 H 9.279967 8.532221 10.409068 9.746112 10.623544 43 H 2.927461 4.311192 4.259347 5.312271 5.292577 44 H 9.751012 8.197492 10.478117 9.043630 10.156577 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324299 3.300744 0.000000 34 H 9.927251 2.577938 1.778457 0.000000 35 H 8.219194 3.061658 4.289978 4.727908 0.000000 36 H 9.955384 2.501116 4.743214 4.519875 1.775655 37 H 9.049456 2.483797 4.906069 4.855773 1.774296 38 H 8.614362 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310800 4.507703 4.621127 3.491363 40 H 13.895606 4.521078 6.125969 4.662368 6.452104 41 H 12.859542 5.808989 6.569867 6.159167 5.525982 42 H 11.906773 4.727141 3.640895 2.544183 6.712133 43 H 6.626586 5.172264 4.590864 5.263717 5.934396 44 H 11.148227 6.857775 4.779966 5.184239 7.047468 45 H 4.583062 6.842584 5.943768 7.048315 6.647924 46 H 4.597578 5.563234 4.414521 5.917173 3.817531 47 H 2.673749 8.957179 7.721293 9.091368 8.142052 48 H 2.673390 8.041718 6.638586 8.268455 6.066463 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134724 4.672884 2.394301 0.000000 40 H 4.960398 6.180211 6.006811 4.954214 0.000000 41 H 4.505683 6.274824 4.731283 2.501032 4.303223 42 H 6.195817 7.016228 4.496620 5.224582 4.234976 43 H 6.849165 5.674818 6.556679 8.261329 9.376358 44 H 7.091788 8.242653 3.647723 4.459283 6.724879 45 H 7.970257 6.712415 7.409661 9.223321 11.207294 46 H 5.513791 4.974164 4.243855 5.854389 9.416667 47 H 9.700541 8.515502 8.757877 10.637969 13.290566 48 H 7.821990 7.237353 6.325775 7.910761 11.840340 41 42 43 44 45 41 H 0.000000 42 H 5.989462 0.000000 43 H 10.433086 7.587716 0.000000 44 H 5.408659 4.166922 9.274825 0.000000 45 H 11.589755 9.338237 2.281051 10.236603 0.000000 46 H 8.334834 7.936954 4.777704 7.401907 4.298911 47 H 13.105124 11.247231 4.716002 11.429492 2.459395 48 H 10.352030 10.137655 6.332125 8.997038 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356590612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814021520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001268 -0.000001742 -0.000001396 2 9 0.000000862 -0.000001228 0.000001085 3 9 -0.000000681 0.000000876 0.000002716 4 8 -0.000000563 0.000000764 0.000000556 5 7 0.000000290 -0.000000549 0.000002451 6 7 0.000000115 -0.000000192 -0.000001422 7 7 -0.000000143 0.000000250 0.000002645 8 7 0.000000295 -0.000000531 0.000004119 9 7 -0.000000877 0.000001220 -0.000003414 10 6 -0.000000055 0.000000024 0.000000608 11 6 0.000000190 -0.000000264 -0.000000632 12 6 0.000000523 -0.000000784 0.000001199 13 6 -0.000000182 0.000000266 0.000001154 14 6 -0.000000377 0.000000586 -0.000001263 15 6 0.000000494 -0.000000579 -0.000001158 16 6 0.000000223 -0.000000362 0.000001291 17 6 -0.000000807 0.000001124 0.000001531 18 6 0.000000526 -0.000000678 -0.000001930 19 6 0.000000057 -0.000000189 0.000001834 20 6 -0.000001018 0.000001334 0.000002040 21 6 0.000000573 -0.000000918 0.000003183 22 6 0.000001156 -0.000001580 -0.000001867 23 6 -0.000000504 0.000000672 0.000002275 24 6 0.000000273 -0.000000284 -0.000002220 25 6 -0.000000241 0.000000217 0.000003737 26 6 0.000000559 -0.000000754 -0.000002830 27 6 -0.000000413 0.000000563 -0.000001883 28 6 0.000000313 -0.000000369 -0.000003129 29 6 -0.000000669 0.000000984 -0.000002262 30 6 -0.000000355 0.000000492 -0.000002830 31 6 -0.000000453 0.000000977 -0.000003248 32 1 0.000000537 -0.000000744 -0.000000567 33 1 0.000000571 -0.000000805 0.000000889 34 1 0.000000951 -0.000001353 0.000001117 35 1 -0.000000758 0.000001073 -0.000001311 36 1 -0.000000583 0.000000839 -0.000000895 37 1 -0.000000214 0.000000356 -0.000002100 38 1 -0.000000607 0.000000827 0.000001310 39 1 -0.000001182 0.000001625 0.000001355 40 1 0.000000474 -0.000000700 0.000002018 41 1 -0.000001479 0.000002014 0.000002298 42 1 0.000001049 -0.000001531 0.000003097 43 1 0.000001565 -0.000002121 -0.000002237 44 1 -0.000000593 0.000000725 0.000004266 45 1 0.000001084 -0.000001430 -0.000003074 46 1 -0.000000656 0.000000944 -0.000001466 47 1 0.000000607 -0.000000726 -0.000003615 48 1 -0.000001147 0.000001658 -0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004266 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000021 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= -4.91D-11 DEPred=-4.86D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00208 0.00317 0.00380 0.00614 Eigenvalues --- 0.00670 0.01015 0.01226 0.01503 0.01551 Eigenvalues --- 0.01822 0.01903 0.01944 0.02047 0.02065 Eigenvalues --- 0.02123 0.02130 0.02166 0.02175 0.02178 Eigenvalues --- 0.02188 0.02197 0.02200 0.02222 0.02230 Eigenvalues --- 0.02245 0.02257 0.02271 0.02325 0.02450 Eigenvalues --- 0.02488 0.02511 0.02746 0.03569 0.04072 Eigenvalues --- 0.04948 0.05175 0.05410 0.05619 0.05669 Eigenvalues --- 0.05683 0.05957 0.06632 0.06712 0.07030 Eigenvalues --- 0.07883 0.08522 0.08834 0.09236 0.12716 Eigenvalues --- 0.14263 0.14922 0.15702 0.15968 0.15986 Eigenvalues --- 0.16001 0.16003 0.16010 0.16011 0.16035 Eigenvalues --- 0.16070 0.16103 0.16166 0.16389 0.17291 Eigenvalues --- 0.17935 0.19858 0.21161 0.22087 0.22304 Eigenvalues --- 0.22529 0.22800 0.23275 0.23915 0.24234 Eigenvalues --- 0.24653 0.24799 0.24979 0.25037 0.25250 Eigenvalues --- 0.25398 0.25860 0.25994 0.26521 0.27934 Eigenvalues --- 0.28642 0.29060 0.30835 0.32255 0.32423 Eigenvalues --- 0.33164 0.33762 0.34255 0.34457 0.34475 Eigenvalues --- 0.34637 0.34659 0.34920 0.35202 0.35342 Eigenvalues --- 0.35369 0.35434 0.35488 0.35565 0.35613 Eigenvalues --- 0.35733 0.35931 0.36078 0.36190 0.36286 Eigenvalues --- 0.37547 0.41251 0.42183 0.42356 0.42973 Eigenvalues --- 0.43412 0.44970 0.45532 0.45835 0.46196 Eigenvalues --- 0.46581 0.46897 0.47376 0.47505 0.47781 Eigenvalues --- 0.49415 0.49620 0.49892 0.50713 0.52487 Eigenvalues --- 0.53249 0.54126 0.55533 0.56693 0.61561 Eigenvalues --- 0.63539 0.67352 1.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.02004691D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79161 0.20839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 0.00000 -0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 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3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13909 -0.00000 0.00000 -0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D124 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.133709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632359 2.627219 2 9 0 -3.562719 -1.019404 1.751021 3 9 0 -6.953501 -0.906466 -1.481404 4 8 0 -0.769918 0.276144 -1.203111 5 7 0 -2.139465 1.986225 0.764331 6 7 0 1.556499 -1.068161 0.257566 7 7 0 -1.855731 2.696821 -0.348920 8 7 0 -3.727038 3.486201 0.631626 9 7 0 8.614136 0.926820 -1.746317 10 6 0 -1.497961 -0.215954 -0.101461 11 6 0 -0.872968 -1.582243 0.305327 12 6 0 -1.382481 0.793795 1.068556 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802238 -2.536006 -0.888556 15 6 0 0.489483 -1.405524 0.914392 16 6 0 -3.934364 -0.804118 0.467456 17 6 0 -3.417749 -0.207610 -1.772132 18 6 0 2.656135 -0.963911 1.077844 19 6 0 -5.274463 -0.974725 0.158342 20 6 0 -4.752254 -0.367596 -2.134349 21 6 0 -3.261658 2.458887 1.325469 22 6 0 2.412125 -1.233174 2.402277 23 6 0 -5.660245 -0.748767 -1.156416 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836599 3.584771 -0.383114 26 6 0 5.139768 -0.644725 1.221764 27 6 0 3.983337 -0.109749 -0.833271 28 6 0 6.342745 -0.258760 0.652457 29 6 0 5.180918 0.277374 -1.414453 30 6 0 6.368269 0.205813 -0.671550 31 6 0 7.606045 0.603015 -1.263888 32 1 0 -1.530798 -2.008693 1.069479 33 1 0 -0.332069 1.063935 1.199507 34 1 0 -1.766373 0.383436 2.001132 35 1 0 -0.133945 -2.135041 -1.652027 36 1 0 -1.794039 -2.674788 -1.326894 37 1 0 -0.424281 -3.510963 -0.570051 38 1 0 -0.985781 1.225728 -1.277550 39 1 0 -2.686390 0.084285 -2.517593 40 1 0 -5.988678 -1.270800 0.917938 41 1 0 -5.088631 -0.201810 -3.152062 42 1 0 -3.687858 2.036020 2.224133 43 1 0 3.095440 -1.208795 3.239826 44 1 0 -2.900939 4.328227 -1.165525 45 1 0 5.137312 -1.016680 2.241308 46 1 0 3.057968 -0.056594 -1.396714 47 1 0 7.264293 -0.319300 1.222370 48 1 0 5.204655 0.636774 -2.438283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545412 4.266741 6.301803 0.000000 5 N 4.998336 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058259 4.821435 7 N 5.869586 4.597161 6.344561 2.787169 1.350844 8 N 7.094651 4.645484 5.845553 4.734479 2.188133 9 N 9.345174 12.817760 15.677450 9.422256 11.093495 10 C 3.815704 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593705 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255430 9.944756 4.298643 5.639093 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557355 21 C 5.884145 3.517135 5.730082 4.167355 1.340747 22 C 1.712500 6.014034 10.144194 5.040065 5.810712 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975697 7.624120 11.079010 5.079911 6.604512 25 C 7.016474 5.126423 6.190827 3.986299 2.087577 26 C 4.702662 8.726613 12.394466 6.453867 7.753604 27 C 4.966885 8.028014 10.984956 4.783213 6.665894 28 C 6.077046 9.995181 13.481953 7.370158 8.774985 29 C 6.285577 9.388986 12.192214 5.954587 7.826575 30 C 6.759460 10.295364 13.392632 7.158297 8.809833 31 C 8.183991 11.681747 14.639202 8.382558 10.049970 32 H 2.797389 2.360487 6.093244 3.311205 4.052525 33 H 3.241216 3.883500 7.410340 2.566106 2.075254 34 H 3.293691 2.292898 6.379515 3.357321 2.058593 35 H 4.400848 4.958011 6.931440 2.533732 5.181286 36 H 4.822376 3.916897 5.456270 3.126043 5.120310 37 H 3.893468 4.630879 7.088349 3.855179 5.911134 38 H 5.144981 4.566560 6.340465 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331854 3.832431 40 H 6.973153 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781113 3.094368 5.749231 4.832964 2.128620 43 H 2.449356 6.825210 11.106873 6.073361 6.613656 44 H 7.958082 6.127100 6.627598 4.578433 3.128764 45 H 4.435178 8.713836 12.651423 6.959223 8.009393 46 H 4.893491 7.393831 10.047834 3.847195 5.988032 47 H 6.780615 10.862496 14.484504 8.413445 9.693086 48 H 7.109494 9.856980 12.293005 6.111565 8.124891 6 7 8 9 10 6 N 0.000000 7 N 5.117249 0.000000 8 N 6.985550 2.255300 0.000000 9 N 7.603008 10.709983 12.826130 0.000000 10 C 3.191376 2.945079 4.383167 10.308539 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572421 2.419652 3.596792 10.386219 1.549796 13 C 4.631539 3.311428 4.126004 11.733793 1.531782 14 C 3.005296 5.365029 6.865303 10.069509 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298463 12.859307 2.570148 17 C 5.440898 3.591817 4.417913 12.085274 2.544956 18 C 1.375836 5.982771 7.794069 6.859192 4.382546 19 C 6.832322 5.042350 4.745354 14.146971 3.860726 20 C 6.783245 4.579111 4.853189 13.434525 3.840059 21 C 6.065898 2.199277 1.324150 12.361941 3.507353 22 C 2.314976 6.420946 7.943364 7.767969 4.753127 23 C 7.360893 5.196003 4.986917 14.384489 4.326827 24 C 2.449016 6.709754 8.678915 5.391732 5.485053 25 C 6.431140 1.323528 1.353623 11.833949 4.039405 26 C 3.734808 7.910119 9.799646 4.832235 6.781903 27 C 2.828077 6.496626 8.632883 4.832435 5.530954 28 C 4.870238 8.772299 10.743635 3.509834 7.876985 29 C 4.212187 7.516882 9.686831 3.509829 6.824569 30 C 5.063535 8.599034 10.694598 2.592083 7.898130 31 C 6.457914 9.733776 11.846708 1.163544 9.214383 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999963 2.717626 4.209000 9.419727 2.165626 34 H 4.023510 3.298860 3.917513 11.049597 2.202773 35 H 2.764485 5.292403 7.051507 9.268916 2.819165 36 H 4.039538 5.460258 6.747597 11.021688 2.763189 37 H 3.252033 6.374522 7.830232 10.137578 3.497063 38 H 3.752559 1.945066 4.033507 9.616002 1.929756 39 H 5.199207 3.495494 4.751164 11.358108 2.709281 40 H 7.576732 5.867554 5.275041 15.005665 4.724237 41 H 7.518901 5.168298 5.456341 13.820844 4.711611 42 H 6.403641 3.227065 2.154215 12.974353 3.908379 43 H 3.358867 7.255827 8.682850 7.738119 5.766217 44 H 7.142475 2.102567 2.149697 12.020975 4.873414 45 H 4.093911 8.330788 10.071927 5.636191 7.082130 46 H 2.452410 5.729189 7.918451 5.653347 4.739152 47 H 5.836999 9.733488 11.646467 3.491131 8.862297 48 H 4.845972 7.645802 9.865025 3.491060 7.149332 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060767 0.000000 15 C 1.502818 2.892234 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486854 17 C 3.561090 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404547 5.861330 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791952 2.440275 4.675107 6.152066 21 C 4.803880 2.523855 3.402193 5.991628 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528360 6.982786 5.318049 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135910 26 C 6.154006 6.680759 8.288421 6.583148 4.722123 27 C 5.200802 5.764143 6.971629 5.365772 4.115869 28 C 7.344292 7.807697 9.382832 7.655805 5.970290 29 C 6.562420 7.036351 8.237094 6.632483 5.501384 30 C 7.522430 7.965413 9.363143 7.679898 6.298551 31 C 8.895586 9.288180 10.656927 8.982959 7.708734 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745510 1.088790 2.860912 4.219360 3.077380 35 H 2.164018 4.187898 3.522082 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786245 3.728873 39 H 3.746291 3.881244 2.131195 3.615207 4.907568 40 H 5.161664 5.049979 3.426969 5.635896 6.479563 41 H 5.624140 5.704419 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711729 6.238514 5.568646 43 H 4.949647 5.364378 7.153399 5.830688 3.498193 44 H 6.419481 4.448488 4.798623 7.183241 6.978318 45 H 6.339665 6.867377 8.570082 6.883506 4.849147 46 H 4.547176 5.149592 6.111828 4.615940 3.709169 47 H 8.285591 8.719481 10.374907 8.627788 6.868245 48 H 7.027727 7.464110 8.476817 6.967852 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751772 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090196 6.840843 4.147681 4.709695 22 C 6.648725 7.243267 1.373378 8.011597 8.523997 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881131 7.709850 1.467735 9.232577 9.085671 25 C 4.603358 4.080350 7.279769 5.198592 4.728400 26 C 9.106824 9.076651 2.508191 10.473585 10.449517 27 C 8.053820 7.461040 2.478592 9.350847 8.835714 28 C 10.293231 10.057261 3.777471 11.649733 11.440154 29 C 9.370142 8.619757 3.758572 10.646897 9.980087 30 C 10.414486 9.856386 4.267150 11.731820 11.230966 31 C 11.754089 11.065236 5.695662 13.054481 12.426879 32 H 2.755097 3.857361 4.315327 3.989272 4.830682 33 H 4.123354 4.468656 3.613353 5.446781 5.718559 34 H 2.909061 4.160998 4.714486 4.188935 5.155749 35 H 4.550466 3.809565 4.075327 5.572136 4.968427 36 H 3.361559 2.986911 5.339842 4.148432 3.837467 37 H 4.552374 4.617141 4.323424 5.521533 5.573072 38 H 3.982394 2.865927 4.858596 5.029570 4.178410 39 H 3.355178 1.084343 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857443 3.404513 1.084608 42 H 3.348592 4.590966 7.110542 3.981130 5.089861 43 H 7.567558 8.279114 2.219712 8.922197 9.548595 44 H 5.484119 4.605310 7.995030 5.958820 5.139722 45 H 9.245920 9.484270 2.740925 10.618172 10.833799 46 H 7.275068 6.488348 2.666107 8.525876 7.851140 47 H 11.234539 11.094393 4.655269 12.600879 12.476670 48 H 9.697482 8.689223 4.628206 10.915645 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711901 8.835276 0.000000 24 C 7.860914 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229773 8.000713 0.000000 26 C 8.956959 3.029838 11.059242 1.403628 9.169880 27 C 7.984235 3.768231 9.670131 1.403630 7.769405 28 C 10.004154 4.411477 12.148411 2.425153 10.005273 29 C 9.140200 4.951303 10.892674 2.426029 8.734020 30 C 10.089594 5.212501 12.076069 2.799649 9.809696 31 C 11.325016 6.617338 13.335415 4.228188 10.895661 32 H 4.797987 4.233725 4.857402 5.688928 5.924693 33 H 3.247191 3.775442 6.101288 4.632148 3.889984 34 H 2.645731 4.498243 5.139478 5.982702 4.132621 35 H 6.304938 4.871676 5.719036 4.864289 6.452188 36 H 5.961841 5.803170 4.322750 6.375337 6.415585 37 H 6.876250 4.697686 5.948855 5.370259 7.496910 38 H 3.670968 5.579703 5.075817 5.536908 3.128998 39 H 4.553986 7.206642 3.374994 7.310130 4.102678 40 H 4.638241 8.531013 2.164101 9.965671 5.933373 41 H 5.519549 9.390194 2.146743 9.746186 5.203548 42 H 1.080768 6.923089 4.803485 8.248588 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443521 44 H 3.135220 8.478623 5.778383 8.579176 1.081219 45 H 9.135700 2.738507 11.322700 2.164575 9.573097 46 H 7.326363 4.029117 8.748947 2.148171 7.002345 47 H 10.886901 5.076503 13.148641 3.409850 10.947483 48 H 9.442689 5.892873 11.027645 3.411086 8.807733 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134503 8.076438 7.512865 8.386326 33 H 5.732452 4.912479 6.826560 6.151787 7.009404 34 H 7.025618 6.429326 8.245552 7.742242 8.564296 35 H 6.188034 4.660920 7.125910 5.841571 6.979951 36 H 7.661233 6.340439 8.715634 7.574493 8.680473 37 H 6.510342 5.573565 7.606838 6.817826 7.743607 38 H 6.875137 5.164592 7.722430 6.240696 7.449128 39 H 8.704195 6.881850 9.575604 7.946618 9.241726 40 H 11.150184 10.190970 12.375731 11.515067 12.545955 41 H 11.133134 9.364073 12.047985 10.426530 11.729435 42 H 9.279985 8.532249 10.409091 9.746144 10.623574 43 H 2.927461 4.311193 4.259347 5.312272 5.292578 44 H 9.751019 8.197517 10.478130 9.043660 10.156600 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324326 3.300742 0.000000 34 H 9.927274 2.577937 1.778457 0.000000 35 H 8.219187 3.061659 4.289982 4.727909 0.000000 36 H 9.955377 2.501115 4.743216 4.519873 1.775655 37 H 9.049439 2.483798 4.906070 4.855774 1.774296 38 H 8.614373 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310805 4.507702 4.621126 3.491360 40 H 13.895612 4.521079 6.125969 4.662368 6.452095 41 H 12.859538 5.808994 6.569866 6.159166 5.525975 42 H 11.906806 4.727139 3.640897 2.544183 6.712128 43 H 6.626587 5.172264 4.590862 5.263723 5.934398 44 H 11.148255 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842584 5.943772 7.048324 6.647928 46 H 4.597579 5.563233 4.414555 5.917199 3.817517 47 H 2.673750 8.957179 7.721307 9.091383 8.142052 48 H 2.673390 8.041717 6.638621 8.268483 6.066450 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822040 0.000000 39 H 3.134731 4.672887 2.394300 0.000000 40 H 4.960388 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195809 7.016226 4.496618 5.224574 4.234971 43 H 6.849165 5.674819 6.556672 8.261325 9.376364 44 H 7.091790 8.242653 3.647723 4.459278 6.724883 45 H 7.970258 6.712414 7.409657 9.223318 11.207299 46 H 5.513781 4.974142 4.243872 5.854389 9.416672 47 H 9.700539 8.515495 8.757878 10.637966 13.290572 48 H 7.821979 7.237329 6.325794 7.910761 11.840345 41 42 43 44 45 41 H 0.000000 42 H 5.989451 0.000000 43 H 10.433085 7.587725 0.000000 44 H 5.408655 4.166922 9.274820 0.000000 45 H 11.589752 9.338249 2.281050 10.236602 0.000000 46 H 8.334831 7.936985 4.777705 7.401937 4.298911 47 H 13.105121 11.247252 4.716002 11.429502 2.459395 48 H 10.352026 10.137692 6.332127 8.997077 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352897047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810327894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001234 -0.000001754 -0.000001488 2 9 0.000000839 -0.000001199 0.000000966 3 9 -0.000000683 0.000000878 0.000002731 4 8 -0.000000607 0.000000778 0.000000536 5 7 0.000000420 -0.000000566 0.000002275 6 7 0.000000212 -0.000000149 -0.000001378 7 7 -0.000000200 0.000000187 0.000002716 8 7 0.000000264 -0.000000384 0.000004036 9 7 -0.000000831 0.000001258 -0.000003435 10 6 0.000000049 0.000000000 0.000000628 11 6 0.000000171 -0.000000148 -0.000000540 12 6 0.000000479 -0.000000714 0.000001208 13 6 -0.000000198 0.000000279 0.000001128 14 6 -0.000000361 0.000000529 -0.000001293 15 6 0.000000440 -0.000000650 -0.000001082 16 6 0.000000230 -0.000000421 0.000001527 17 6 -0.000000892 0.000001115 0.000001444 18 6 0.000000491 -0.000000716 -0.000001914 19 6 0.000000115 -0.000000178 0.000001889 20 6 -0.000001002 0.000001331 0.000002060 21 6 0.000000620 -0.000000955 0.000003227 22 6 0.000001223 -0.000001551 -0.000001942 23 6 -0.000000516 0.000000704 0.000002128 24 6 0.000000253 -0.000000284 -0.000002208 25 6 -0.000000246 0.000000133 0.000003803 26 6 0.000000575 -0.000000772 -0.000002854 27 6 -0.000000397 0.000000584 -0.000001892 28 6 0.000000313 -0.000000410 -0.000003032 29 6 -0.000000755 0.000000993 -0.000002288 30 6 -0.000000360 0.000000501 -0.000002836 31 6 -0.000000484 0.000000946 -0.000003230 32 1 0.000000532 -0.000000738 -0.000000589 33 1 0.000000551 -0.000000804 0.000000888 34 1 0.000000949 -0.000001382 0.000001120 35 1 -0.000000740 0.000001081 -0.000001324 36 1 -0.000000597 0.000000845 -0.000000899 37 1 -0.000000221 0.000000356 -0.000002091 38 1 -0.000000596 0.000000831 0.000001312 39 1 -0.000001164 0.000001615 0.000001368 40 1 0.000000452 -0.000000698 0.000002027 41 1 -0.000001473 0.000002005 0.000002317 42 1 0.000001016 -0.000001544 0.000003158 43 1 0.000001557 -0.000002113 -0.000002240 44 1 -0.000000587 0.000000713 0.000004264 45 1 0.000001086 -0.000001436 -0.000003090 46 1 -0.000000636 0.000000955 -0.000001454 47 1 0.000000609 -0.000000731 -0.000003638 48 1 -0.000001135 0.000001679 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000023 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= -4.09D-12 DEPred=-4.13D-12 R= 9.90D-01 Trust test= 9.90D-01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00225 0.00292 0.00337 0.00613 Eigenvalues --- 0.00665 0.01015 0.01273 0.01505 0.01552 Eigenvalues --- 0.01816 0.01905 0.01947 0.02049 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02177 0.02178 Eigenvalues --- 0.02188 0.02197 0.02200 0.02222 0.02230 Eigenvalues --- 0.02245 0.02257 0.02271 0.02332 0.02444 Eigenvalues --- 0.02479 0.02512 0.02750 0.03561 0.04060 Eigenvalues --- 0.04941 0.05112 0.05422 0.05615 0.05667 Eigenvalues --- 0.05682 0.05957 0.06609 0.06708 0.07043 Eigenvalues --- 0.07851 0.08524 0.08821 0.09234 0.12666 Eigenvalues --- 0.13897 0.14890 0.15619 0.15961 0.15987 Eigenvalues --- 0.16001 0.16005 0.16011 0.16011 0.16029 Eigenvalues --- 0.16066 0.16097 0.16165 0.16385 0.17285 Eigenvalues --- 0.17940 0.19784 0.21268 0.22077 0.22251 Eigenvalues --- 0.22531 0.22781 0.23037 0.23880 0.24215 Eigenvalues --- 0.24593 0.24788 0.24982 0.25036 0.25248 Eigenvalues --- 0.25394 0.25856 0.25999 0.26490 0.27904 Eigenvalues --- 0.28504 0.29084 0.30825 0.32243 0.32300 Eigenvalues --- 0.33134 0.33755 0.34241 0.34455 0.34471 Eigenvalues --- 0.34633 0.34667 0.34936 0.35173 0.35342 Eigenvalues --- 0.35370 0.35429 0.35486 0.35565 0.35606 Eigenvalues --- 0.35736 0.35933 0.36065 0.36163 0.36288 Eigenvalues --- 0.37596 0.41102 0.42068 0.42352 0.42532 Eigenvalues --- 0.43384 0.44939 0.45539 0.45781 0.46201 Eigenvalues --- 0.46582 0.46857 0.47383 0.47505 0.47785 Eigenvalues --- 0.49378 0.49533 0.49958 0.50484 0.52504 Eigenvalues --- 0.53069 0.54042 0.55256 0.56640 0.61528 Eigenvalues --- 0.63496 0.67083 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-7.19529905D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34713058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 0.00000 0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 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0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.395524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632382 2.627217 2 9 0 -3.562714 -1.019385 1.751031 3 9 0 -6.953510 -0.906457 -1.481380 4 8 0 -0.769919 0.276122 -1.203126 5 7 0 -2.139447 1.986225 0.764310 6 7 0 1.556495 -1.068167 0.257567 7 7 0 -1.855715 2.696811 -0.348948 8 7 0 -3.727011 3.486211 0.631603 9 7 0 8.614122 0.926869 -1.746297 10 6 0 -1.497959 -0.215963 -0.101468 11 6 0 -0.872972 -1.582253 0.305328 12 6 0 -1.382467 0.793793 1.068541 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802246 -2.536023 -0.888549 15 6 0 0.489479 -1.405536 0.914392 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417755 -0.207624 -1.772131 18 6 0 2.656131 -0.963921 1.077845 19 6 0 -5.274465 -0.974710 0.158359 20 6 0 -4.752262 -0.367606 -2.134340 21 6 0 -3.261633 2.458899 1.325452 22 6 0 2.412124 -1.233193 2.402276 23 6 0 -5.660251 -0.748762 -1.156400 24 6 0 3.943308 -0.572076 0.491432 25 6 0 -2.836578 3.584766 -0.383144 26 6 0 5.139768 -0.644764 1.221754 27 6 0 3.983323 -0.109701 -0.833251 28 6 0 6.342743 -0.258787 0.652451 29 6 0 5.180902 0.277435 -1.414429 30 6 0 6.368259 0.205837 -0.671538 31 6 0 7.606033 0.603052 -1.263872 32 1 0 -1.530804 -2.008695 1.069482 33 1 0 -0.332053 1.063928 1.199484 34 1 0 -1.766357 0.383444 2.001122 35 1 0 -0.133948 -2.135067 -1.652021 36 1 0 -1.794047 -2.674801 -1.326888 37 1 0 -0.424295 -3.510980 -0.570038 38 1 0 -0.985777 1.225707 -1.277570 39 1 0 -2.686398 0.084260 -2.517598 40 1 0 -5.988678 -1.270773 0.917961 41 1 0 -5.088643 -0.201827 -3.152053 42 1 0 -3.687830 2.036042 2.224122 43 1 0 3.095439 -1.208815 3.239824 44 1 0 -2.900918 4.328216 -1.165561 45 1 0 5.137317 -1.016760 2.241284 46 1 0 3.057950 -0.056517 -1.396683 47 1 0 7.264296 -0.319357 1.222354 48 1 0 5.204634 0.636875 -2.438244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545423 4.266741 6.301802 0.000000 5 N 4.998348 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332833 8.687363 3.058257 4.821419 7 N 5.869601 4.597158 6.344561 2.787168 1.350844 8 N 7.094662 4.645482 5.845555 4.734479 2.188133 9 N 9.345172 12.817743 15.677450 9.422247 11.093450 10 C 3.815711 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593717 2.916656 6.358417 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109472 6.391009 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235165 1.353516 3.594958 3.737844 3.331036 17 C 6.233382 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255421 9.944754 4.298646 5.639081 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884155 3.517132 5.730085 4.167356 1.340747 22 C 1.712500 6.014027 10.144192 5.040075 5.810712 23 C 7.506173 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624109 11.079009 5.079909 6.604489 25 C 7.016488 5.126420 6.190827 3.986299 2.087577 26 C 4.702662 8.726607 12.394466 6.453873 7.753601 27 C 4.966883 8.027996 10.984954 4.783198 6.665840 28 C 6.077045 9.995172 13.481953 7.370160 8.774972 29 C 6.285575 9.388967 12.192212 5.954572 7.826517 30 C 6.759459 10.295350 13.392631 7.158290 8.809795 31 C 8.183990 11.681731 14.639201 8.382550 10.049928 32 H 2.797388 2.360488 6.093240 3.311205 4.052525 33 H 3.241233 3.883499 7.410340 2.566106 2.075254 34 H 3.293698 2.292896 6.379516 3.357321 2.058593 35 H 4.400841 4.958018 6.931452 2.533732 5.181287 36 H 4.822372 3.916909 5.456278 3.126036 5.120310 37 H 3.893457 4.630883 7.088352 3.855178 5.911133 38 H 5.144995 4.566559 6.340465 0.976652 2.465485 39 H 6.427117 4.495236 4.501501 2.331853 3.832434 40 H 6.973148 2.577306 2.611601 5.841861 5.044624 41 H 8.347286 5.199720 2.601035 4.762156 5.368728 42 H 5.781120 3.094366 5.749236 4.832965 2.128620 43 H 2.449357 6.825203 11.106870 6.073371 6.613658 44 H 7.958097 6.127096 6.627597 4.578431 3.128764 45 H 4.435178 8.713833 12.651422 6.959234 8.009411 46 H 4.893488 7.393809 10.047831 3.847167 5.987956 47 H 6.780615 10.862490 14.484505 8.413451 9.693085 48 H 7.109492 9.856957 12.293003 6.111542 8.124815 6 7 8 9 10 6 N 0.000000 7 N 5.117235 0.000000 8 N 6.985534 2.255300 0.000000 9 N 7.603009 10.709938 12.826075 0.000000 10 C 3.191370 2.945079 4.383167 10.308526 0.000000 11 C 2.483722 4.438946 5.825917 10.025458 1.556547 12 C 3.572405 2.419651 3.596792 10.386184 1.549796 13 C 4.631536 3.311427 4.126006 11.733785 1.531782 14 C 3.005302 5.365028 6.865305 10.069525 2.546801 15 C 1.297597 4.891340 6.464359 8.861670 2.529222 16 C 5.501209 4.152559 4.298462 12.859296 2.570149 17 C 5.440898 3.591819 4.417917 12.085273 2.544956 18 C 1.375835 5.982763 7.794056 6.859192 4.382543 19 C 6.832319 5.042348 4.745354 14.146963 3.860726 20 C 6.783246 4.579112 4.853193 13.434526 3.840060 21 C 6.065882 2.199277 1.324150 12.361890 3.507354 22 C 2.314976 6.420951 7.943363 7.767967 4.753129 23 C 7.360893 5.196002 4.986919 14.384486 4.326827 24 C 2.449016 6.709734 8.678890 5.391731 5.485046 25 C 6.431126 1.323528 1.353623 11.833898 4.039404 26 C 3.734806 7.910121 9.799643 4.832235 6.781903 27 C 2.828080 6.496570 8.632823 4.832435 5.530936 28 C 4.870236 8.772290 10.743621 3.509834 7.876981 29 C 4.212190 7.516822 9.686764 3.509829 6.824551 30 C 5.063536 8.598998 10.694555 2.592083 7.898118 31 C 6.457914 9.733734 11.846658 1.163544 9.214371 32 H 3.327944 4.925372 5.933722 10.930035 2.141516 33 H 2.999942 2.717626 4.209000 9.419685 2.165626 34 H 4.023493 3.298860 3.917513 11.049561 2.202773 35 H 2.764489 5.292403 7.051511 9.268930 2.819167 36 H 4.039542 5.460255 6.747600 11.021702 2.763188 37 H 3.252045 6.374521 7.830233 10.137607 3.497063 38 H 3.752552 1.945065 4.033507 9.615980 1.929756 39 H 5.199208 3.495497 4.751169 11.358109 2.709281 40 H 7.576728 5.867552 5.275039 15.005655 4.724238 41 H 7.518903 5.168300 5.456347 13.820849 4.711611 42 H 6.403624 3.227065 2.154215 12.974302 3.908380 43 H 3.358867 7.255834 8.682851 7.738114 5.766220 44 H 7.142463 2.102567 2.149697 12.020922 4.873413 45 H 4.093906 8.330810 10.071947 5.636192 7.082136 46 H 2.452417 5.729107 7.918368 5.653346 4.739125 47 H 5.836996 9.733492 11.646466 3.491131 8.862297 48 H 4.845976 7.645719 9.864936 3.491060 7.149308 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561090 3.635196 1.395888 3.611516 4.890693 18 C 3.665199 4.404535 5.861327 4.277684 2.217233 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740911 4.791953 2.440275 4.675111 6.152067 21 C 4.803879 2.523855 3.402195 5.991630 5.401265 22 C 3.912913 4.504047 6.154577 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183268 6.522171 24 C 4.924596 5.528340 6.982782 5.318056 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135908 26 C 6.154004 6.680754 8.288421 6.583143 4.722121 27 C 5.200805 5.764098 6.971618 5.365796 4.115871 28 C 7.344291 7.807684 9.382830 7.655805 5.970288 29 C 6.562423 7.036305 8.237083 6.632508 5.501386 30 C 7.522430 7.965383 9.363136 7.679911 6.298551 31 C 8.895587 9.288147 10.656920 8.982973 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860912 4.219360 3.077373 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786243 3.728876 39 H 3.746290 3.881245 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624139 5.704420 3.426537 5.380067 7.007164 42 H 4.969633 2.862385 3.711732 6.238518 5.568641 43 H 4.949647 5.364378 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339659 6.867388 8.570085 6.883489 4.849142 46 H 4.547182 5.149530 6.111811 4.615979 3.709173 47 H 8.285589 8.719477 10.374908 8.627782 6.868243 48 H 7.027732 7.464052 8.476802 6.967886 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440337 4.090200 6.840829 4.147682 4.709699 22 C 6.648721 7.243269 1.373378 8.011593 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709850 1.467735 9.232572 9.085672 25 C 4.603357 4.080353 7.279759 5.198590 4.728402 26 C 9.106821 9.076654 2.508191 10.473582 10.449519 27 C 8.053808 7.461035 2.478592 9.350838 8.835712 28 C 10.293226 10.057263 3.777470 11.649729 11.440157 29 C 9.370129 8.619753 3.758572 10.646888 9.980086 30 C 10.414477 9.856385 4.267149 11.731813 11.230967 31 C 11.754078 11.065235 5.695662 13.054474 12.426880 32 H 2.755095 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468657 3.613338 5.446781 5.718560 34 H 2.909060 4.160999 4.714470 4.188935 5.155750 35 H 4.550475 3.809574 4.075327 5.572147 4.968438 36 H 3.361569 2.986910 5.339844 4.148443 3.837469 37 H 4.552377 4.617141 4.323431 5.521537 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348594 4.590971 7.110526 3.981132 5.089866 43 H 7.567554 8.279117 2.219712 8.922192 9.548596 44 H 5.484117 4.605311 7.995022 5.958818 5.139723 45 H 9.245919 9.484274 2.740924 10.618170 10.833802 46 H 7.275052 6.488339 2.666108 8.525865 7.851135 47 H 11.234536 11.094397 4.655269 12.600877 12.476674 48 H 9.697466 8.689216 4.628206 10.915634 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860889 2.536322 9.745507 0.000000 25 C 2.089868 7.649847 5.229773 8.000692 0.000000 26 C 8.956953 3.029839 11.059242 1.403627 9.169881 27 C 7.984178 3.768228 9.670127 1.403630 7.769346 28 C 10.004138 4.411477 12.148411 2.425153 10.005263 29 C 9.140138 4.951300 10.892670 2.426028 8.733955 30 C 10.089553 5.212499 12.076067 2.799649 9.809656 31 C 11.324969 6.617336 13.335413 4.228187 10.895615 32 H 4.797987 4.233724 4.857398 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632123 3.889984 34 H 2.645731 4.498237 5.139479 5.982679 4.132621 35 H 6.304941 4.871672 5.719048 4.864293 6.452190 36 H 5.961844 5.803169 4.322757 6.375342 6.415583 37 H 6.876250 4.697685 5.948857 5.370274 7.496910 38 H 3.670968 5.579712 5.075817 5.536901 3.128997 39 H 4.553991 7.206647 3.374994 7.310132 4.102681 40 H 4.638241 8.531007 2.164101 9.965664 5.933370 41 H 5.519554 9.390196 2.146743 9.746189 5.203551 42 H 1.080768 6.923083 4.803489 8.248561 3.149764 43 H 7.584808 1.081203 9.808187 2.945841 8.443526 44 H 3.135220 8.478628 5.778382 8.579156 1.081219 45 H 9.135716 2.738511 11.322701 2.164574 9.573122 46 H 7.326286 4.029113 8.748941 2.148172 7.002261 47 H 10.886897 5.076504 13.148642 3.409850 10.947486 48 H 9.442608 5.892869 11.027640 3.411086 8.807644 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134506 8.076437 7.512869 8.386327 33 H 5.732447 4.912422 6.826546 6.151730 7.009367 34 H 7.025609 6.429283 8.245536 7.742198 8.564264 35 H 6.188026 4.660946 7.125907 5.841596 6.979962 36 H 7.661228 6.340459 8.715633 7.574515 8.680483 37 H 6.510339 5.573606 7.606842 6.817868 7.743631 38 H 6.875143 5.164561 7.722429 6.240663 7.449111 39 H 8.704200 6.881847 9.575608 7.946616 9.241727 40 H 11.150179 10.190959 12.375725 11.515056 12.545947 41 H 11.133138 9.364075 12.047991 10.426533 11.729439 42 H 9.279976 8.532194 10.409073 9.746085 10.623532 43 H 2.927463 4.311187 4.259347 5.312266 5.292574 44 H 9.751022 8.197458 10.478122 9.043593 10.156560 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324286 3.300745 0.000000 34 H 9.927240 2.577938 1.778457 0.000000 35 H 8.219201 3.061658 4.289976 4.727907 0.000000 36 H 9.955390 2.501117 4.743214 4.519876 1.775655 37 H 9.049466 2.483797 4.906068 4.855773 1.774296 38 H 8.614353 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310800 4.507703 4.621126 3.491366 40 H 13.895603 4.521077 6.125969 4.662368 6.452106 41 H 12.859543 5.808989 6.569867 6.159167 5.525985 42 H 11.906759 4.727141 3.640897 2.544184 6.712132 43 H 6.626583 5.172264 4.590866 5.263718 5.934394 44 H 11.148208 6.857774 4.779966 5.184239 7.047467 45 H 4.583062 6.842579 5.943788 7.048330 6.647907 46 H 4.597579 5.563239 4.414476 5.917143 3.817562 47 H 2.673750 8.957177 7.721303 9.091375 8.142042 48 H 2.673390 8.041722 6.638550 8.268428 6.066487 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134724 4.672885 2.394302 0.000000 40 H 4.960401 6.180212 6.006812 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195816 7.016228 4.496619 5.224579 4.234972 43 H 6.849164 5.674817 6.556681 8.261331 9.376357 44 H 7.091787 8.242652 3.647722 4.459281 6.724880 45 H 7.970242 6.712391 7.409674 9.223324 11.207296 46 H 5.513815 4.974203 4.243820 5.854383 9.416660 47 H 9.700532 8.515490 8.757885 10.637972 13.290568 48 H 7.822010 7.237385 6.325747 7.910756 11.840333 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433087 7.587720 0.000000 44 H 5.408658 4.166922 9.274827 0.000000 45 H 11.589756 9.338261 2.281060 10.236629 0.000000 46 H 8.334831 7.936913 4.777698 7.401852 4.298911 47 H 13.105127 11.247245 4.716004 11.429508 2.459396 48 H 10.352028 10.137616 6.332119 8.996983 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359250293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816681017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3084 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1302 818. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001348 -0.000001732 -0.000001253 2 9 0.000000865 -0.000001236 0.000001093 3 9 -0.000000693 0.000000878 0.000002701 4 8 -0.000000570 0.000000752 0.000000663 5 7 0.000000161 -0.000000562 0.000002526 6 7 0.000000135 -0.000000177 -0.000001464 7 7 -0.000000117 0.000000143 0.000002667 8 7 0.000000299 -0.000000678 0.000004193 9 7 -0.000000898 0.000001216 -0.000003402 10 6 -0.000000126 0.000000095 0.000000485 11 6 0.000000111 -0.000000318 -0.000000657 12 6 0.000000519 -0.000000748 0.000001192 13 6 -0.000000291 0.000000209 0.000001243 14 6 -0.000000399 0.000000609 -0.000001266 15 6 0.000000514 -0.000000577 -0.000001256 16 6 0.000000298 -0.000000293 0.000001077 17 6 -0.000000709 0.000001106 0.000001659 18 6 0.000000521 -0.000000675 -0.000001819 19 6 0.000000150 -0.000000193 0.000001914 20 6 -0.000000939 0.000001367 0.000001977 21 6 0.000000622 -0.000000838 0.000003139 22 6 0.000001107 -0.000001599 -0.000001939 23 6 -0.000000603 0.000000634 0.000002335 24 6 0.000000248 -0.000000296 -0.000002209 25 6 -0.000000255 0.000000377 0.000003691 26 6 0.000000569 -0.000000745 -0.000002815 27 6 -0.000000379 0.000000560 -0.000001927 28 6 0.000000332 -0.000000363 -0.000003122 29 6 -0.000000697 0.000000984 -0.000002294 30 6 -0.000000402 0.000000469 -0.000002792 31 6 -0.000000386 0.000000990 -0.000003273 32 1 0.000000565 -0.000000749 -0.000000575 33 1 0.000000594 -0.000000815 0.000000903 34 1 0.000000968 -0.000001339 0.000001114 35 1 -0.000000752 0.000001071 -0.000001318 36 1 -0.000000568 0.000000844 -0.000000884 37 1 -0.000000209 0.000000351 -0.000002095 38 1 -0.000000613 0.000000810 0.000001291 39 1 -0.000001208 0.000001629 0.000001340 40 1 0.000000458 -0.000000700 0.000002006 41 1 -0.000001497 0.000002017 0.000002276 42 1 0.000001088 -0.000001530 0.000003036 43 1 0.000001529 -0.000002135 -0.000002243 44 1 -0.000000592 0.000000727 0.000004265 45 1 0.000001093 -0.000001404 -0.000003080 46 1 -0.000000659 0.000000931 -0.000001462 47 1 0.000000602 -0.000000713 -0.000003621 48 1 -0.000001135 0.000001645 -0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000044 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= -2.27D-12 DEPred=-5.40D-12 R= 4.21D-01 Trust test= 4.21D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00204 0.00327 0.00380 0.00607 Eigenvalues --- 0.00668 0.01022 0.01240 0.01503 0.01553 Eigenvalues --- 0.01821 0.01905 0.01948 0.02046 0.02065 Eigenvalues --- 0.02123 0.02130 0.02165 0.02173 0.02177 Eigenvalues --- 0.02188 0.02197 0.02200 0.02222 0.02229 Eigenvalues --- 0.02245 0.02258 0.02271 0.02333 0.02453 Eigenvalues --- 0.02487 0.02511 0.02744 0.03541 0.04078 Eigenvalues --- 0.04950 0.05196 0.05408 0.05619 0.05669 Eigenvalues --- 0.05684 0.05959 0.06642 0.06715 0.07080 Eigenvalues --- 0.07877 0.08523 0.08858 0.09232 0.12742 Eigenvalues --- 0.14148 0.14905 0.15658 0.15966 0.15980 Eigenvalues --- 0.16001 0.16005 0.16009 0.16012 0.16029 Eigenvalues --- 0.16049 0.16098 0.16165 0.16390 0.17299 Eigenvalues --- 0.17952 0.19845 0.21098 0.22088 0.22245 Eigenvalues --- 0.22488 0.22786 0.23247 0.23940 0.24234 Eigenvalues --- 0.24680 0.24795 0.24979 0.25036 0.25287 Eigenvalues --- 0.25388 0.25856 0.26019 0.26516 0.27931 Eigenvalues --- 0.28582 0.29154 0.30843 0.32299 0.32315 Eigenvalues --- 0.33170 0.33713 0.34254 0.34455 0.34477 Eigenvalues --- 0.34639 0.34679 0.34928 0.35212 0.35342 Eigenvalues --- 0.35368 0.35440 0.35496 0.35566 0.35628 Eigenvalues --- 0.35730 0.35927 0.36055 0.36209 0.36297 Eigenvalues --- 0.37680 0.41037 0.42000 0.42359 0.42757 Eigenvalues --- 0.43366 0.44954 0.45448 0.45859 0.46299 Eigenvalues --- 0.46588 0.47012 0.47345 0.47549 0.47786 Eigenvalues --- 0.49365 0.49649 0.49937 0.50513 0.52531 Eigenvalues --- 0.53378 0.54231 0.55613 0.56838 0.61708 Eigenvalues --- 0.63517 0.67484 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.93898979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28248 0.71752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 0.00000 2.65248 R42 2.04321 0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 -0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.684417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632369 2.627217 2 9 0 -3.562717 -1.019398 1.751024 3 9 0 -6.953505 -0.906462 -1.481395 4 8 0 -0.769919 0.276136 -1.203116 5 7 0 -2.139458 1.986224 0.764324 6 7 0 1.556498 -1.068164 0.257566 7 7 0 -1.855725 2.696817 -0.348929 8 7 0 -3.727027 3.486205 0.631620 9 7 0 8.614131 0.926838 -1.746310 10 6 0 -1.497960 -0.215957 -0.101464 11 6 0 -0.872970 -1.582247 0.305327 12 6 0 -1.382476 0.793793 1.068551 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802241 -2.536012 -0.888555 15 6 0 0.489481 -1.405529 0.914391 16 6 0 -3.934363 -0.804115 0.467459 17 6 0 -3.417752 -0.207614 -1.772131 18 6 0 2.656134 -0.963915 1.077844 19 6 0 -5.274464 -0.974720 0.158348 20 6 0 -4.752257 -0.367599 -2.134346 21 6 0 -3.261648 2.458891 1.325464 22 6 0 2.412124 -1.233181 2.402277 23 6 0 -5.660247 -0.748764 -1.156410 24 6 0 3.943312 -0.572076 0.491430 25 6 0 -2.836591 3.584770 -0.383123 26 6 0 5.139767 -0.644734 1.221762 27 6 0 3.983333 -0.109737 -0.833266 28 6 0 6.342743 -0.258765 0.652456 29 6 0 5.180913 0.277391 -1.414446 30 6 0 6.368265 0.205821 -0.671545 31 6 0 7.606040 0.603028 -1.263882 32 1 0 -1.530800 -2.008694 1.069478 33 1 0 -0.332063 1.063931 1.199499 34 1 0 -1.766366 0.383438 2.001128 35 1 0 -0.133946 -2.135050 -1.652026 36 1 0 -1.794042 -2.674792 -1.326893 37 1 0 -0.424287 -3.510969 -0.570048 38 1 0 -0.985779 1.225721 -1.277557 39 1 0 -2.686393 0.084277 -2.517595 40 1 0 -5.988678 -1.270791 0.917946 41 1 0 -5.088635 -0.201814 -3.152059 42 1 0 -3.687847 2.036028 2.224131 43 1 0 3.095439 -1.208803 3.239825 44 1 0 -2.900931 4.328223 -1.165536 45 1 0 5.137312 -1.016700 2.241303 46 1 0 3.057963 -0.056575 -1.396706 47 1 0 7.264293 -0.319312 1.222367 48 1 0 5.204649 0.636802 -2.438272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998340 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058259 4.821429 7 N 5.869591 4.597160 6.344561 2.787169 1.350844 8 N 7.094654 4.645484 5.845555 4.734479 2.188133 9 N 9.345174 12.817753 15.677450 9.422253 11.093478 10 C 3.815706 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814271 12 C 3.593709 2.916656 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557356 21 C 5.884148 3.517135 5.730084 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040069 5.810711 23 C 7.506173 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624116 11.079010 5.079910 6.604503 25 C 7.016479 5.126422 6.190827 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453869 7.753600 27 C 4.966884 8.028008 10.984956 4.783209 6.665877 28 C 6.077045 9.995177 13.481953 7.370158 8.774978 29 C 6.285577 9.388979 12.192214 5.954583 7.826556 30 C 6.759460 10.295359 13.392632 7.158294 8.809819 31 C 8.183991 11.681741 14.639202 8.382556 10.049955 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241222 3.883499 7.410340 2.566106 2.075254 34 H 3.293692 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958014 6.931445 2.533732 5.181287 36 H 4.822375 3.916901 5.456273 3.126040 5.120310 37 H 3.893465 4.630880 7.088350 3.855179 5.911134 38 H 5.144986 4.566560 6.340465 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832432 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781115 3.094368 5.749234 4.832965 2.128620 43 H 2.449356 6.825206 11.106871 6.073365 6.613656 44 H 7.958087 6.127099 6.627598 4.578432 3.128764 45 H 4.435178 8.713833 12.651422 6.959226 8.009395 46 H 4.893490 7.393824 10.047833 3.847187 5.988010 47 H 6.780615 10.862493 14.484504 8.413446 9.693082 48 H 7.109493 9.856972 12.293005 6.111558 8.124867 6 7 8 9 10 6 N 0.000000 7 N 5.117244 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709967 12.826109 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572415 2.419651 3.596792 10.386207 1.549796 13 C 4.631538 3.311427 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865305 10.069515 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152560 4.298463 12.859303 2.570149 17 C 5.440898 3.591817 4.417915 12.085274 2.544956 18 C 1.375836 5.982768 7.794063 6.859193 4.382545 19 C 6.832321 5.042349 4.745355 14.146968 3.860726 20 C 6.783246 4.579111 4.853192 13.434525 3.840059 21 C 6.065892 2.199277 1.324150 12.361922 3.507354 22 C 2.314976 6.420947 7.943362 7.767969 4.753127 23 C 7.360893 5.196003 4.986919 14.384488 4.326827 24 C 2.449016 6.709746 8.678905 5.391732 5.485051 25 C 6.431135 1.323528 1.353623 11.833930 4.039404 26 C 3.734808 7.910117 9.799641 4.832235 6.781902 27 C 2.828078 6.496608 8.632863 4.832435 5.530948 28 C 4.870238 8.772293 10.743626 3.509834 7.876983 29 C 4.212188 7.516862 9.686809 3.509829 6.824563 30 C 5.063535 8.599021 10.694582 2.592083 7.898126 31 C 6.457914 9.733761 11.846690 1.163544 9.214379 32 H 3.327943 4.925372 5.933722 10.930034 2.141516 33 H 2.999955 2.717626 4.209000 9.419711 2.165626 34 H 4.023504 3.298860 3.917513 11.049584 2.202773 35 H 2.764487 5.292403 7.051509 9.268921 2.819166 36 H 4.039540 5.460256 6.747599 11.021693 2.763188 37 H 3.252038 6.374521 7.830233 10.137589 3.497063 38 H 3.752556 1.945065 4.033508 9.615994 1.929756 39 H 5.199208 3.495495 4.751167 11.358109 2.709281 40 H 7.576730 5.867554 5.275041 15.005661 4.724238 41 H 7.518902 5.168298 5.456344 13.820846 4.711611 42 H 6.403634 3.227065 2.154215 12.974334 3.908379 43 H 3.358867 7.255828 8.682849 7.738118 5.766217 44 H 7.142471 2.102567 2.149697 12.020955 4.873413 45 H 4.093909 8.330791 10.071928 5.636192 7.082131 46 H 2.452412 5.729165 7.918426 5.653347 4.739144 47 H 5.836998 9.733485 11.646461 3.491131 8.862296 48 H 4.845973 7.645776 9.864997 3.491060 7.149324 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504047 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528352 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154006 6.680755 8.288421 6.583148 4.722123 27 C 5.200803 5.764128 6.971625 5.365779 4.115869 28 C 7.344292 7.807690 9.382831 7.655807 5.970289 29 C 6.562421 7.036335 8.237091 6.632490 5.501385 30 C 7.522430 7.965402 9.363140 7.679903 6.298551 31 C 8.895587 9.288168 10.656925 8.982964 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164019 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624139 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711731 6.238516 5.568644 43 H 4.949647 5.364377 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339664 6.867377 8.570082 6.883503 4.849146 46 H 4.547177 5.149574 6.111823 4.615951 3.709170 47 H 8.285591 8.719477 10.374907 8.627788 6.868245 48 H 7.027728 7.464092 8.476813 6.967862 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090198 6.840837 4.147682 4.709697 22 C 6.648723 7.243267 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709851 1.467735 9.232575 9.085672 25 C 4.603358 4.080351 7.279765 5.198592 4.728401 26 C 9.106822 9.076651 2.508191 10.473583 10.449517 27 C 8.053816 7.461039 2.478592 9.350844 8.835713 28 C 10.293228 10.057261 3.777471 11.649731 11.440155 29 C 9.370138 8.619756 3.758572 10.646894 9.980087 30 C 10.414483 9.856386 4.267150 11.731817 11.230967 31 C 11.754085 11.065236 5.695662 13.054479 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909061 4.160998 4.714480 4.188935 5.155749 35 H 4.550470 3.809569 4.075327 5.572140 4.968432 36 H 3.361563 2.986911 5.339843 4.148436 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348594 4.590969 7.110536 3.981132 5.089864 43 H 7.567556 8.279114 2.219712 8.922195 9.548595 44 H 5.484119 4.605311 7.995027 5.958820 5.139723 45 H 9.245919 9.484271 2.740925 10.618170 10.833800 46 H 7.275063 6.488346 2.666107 8.525873 7.851139 47 H 11.234537 11.094394 4.655269 12.600877 12.476671 48 H 9.697477 8.689222 4.628207 10.915642 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711903 8.835275 0.000000 24 C 7.860904 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229773 8.000705 0.000000 26 C 8.956954 3.029838 11.059242 1.403628 9.169877 27 C 7.984216 3.768230 9.670130 1.403630 7.769386 28 C 10.004145 4.411477 12.148411 2.425153 10.005266 29 C 9.140179 4.951302 10.892673 2.426029 8.733999 30 C 10.089578 5.212500 12.076069 2.799649 9.809681 31 C 11.324999 6.617337 13.335415 4.228188 10.895644 32 H 4.797987 4.233724 4.857400 5.688929 5.924692 33 H 3.247191 3.775442 6.101289 4.632138 3.889984 34 H 2.645731 4.498240 5.139479 5.982693 4.132621 35 H 6.304940 4.871674 5.719041 4.864290 6.452189 36 H 5.961843 5.803170 4.322752 6.375339 6.415584 37 H 6.876250 4.697687 5.948855 5.370265 7.496910 38 H 3.670968 5.579706 5.075817 5.536906 3.128997 39 H 4.553988 7.206643 3.374994 7.310131 4.102679 40 H 4.638242 8.531010 2.164101 9.965668 5.933372 41 H 5.519552 9.390194 2.146743 9.746187 5.203550 42 H 1.080768 6.923085 4.803487 8.248578 3.149764 43 H 7.584807 1.081203 9.808188 2.945842 8.443522 44 H 3.135220 8.478624 5.778383 8.579168 1.081218 45 H 9.135700 2.738508 11.322700 2.164574 9.573101 46 H 7.326340 4.029116 8.748946 2.148171 7.002321 47 H 10.886895 5.076503 13.148641 3.409850 10.947479 48 H 9.442664 5.892872 11.027644 3.411086 8.807706 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076438 7.512866 8.386326 33 H 5.732448 4.912460 6.826553 6.151768 7.009390 34 H 7.025612 6.429312 8.245544 7.742227 8.564284 35 H 6.188033 4.660928 7.125910 5.841578 6.979955 36 H 7.661233 6.340444 8.715635 7.574499 8.680476 37 H 6.510344 5.573578 7.606842 6.817840 7.743616 38 H 6.875138 5.164583 7.722428 6.240686 7.449122 39 H 8.704196 6.881849 9.575605 7.946618 9.241727 40 H 11.150182 10.190966 12.375728 11.515063 12.545952 41 H 11.133135 9.364074 12.047987 10.426531 11.729436 42 H 9.279978 8.532231 10.409081 9.746124 10.623558 43 H 2.927461 4.311191 4.259347 5.312270 5.292577 44 H 9.751017 8.197498 10.478124 9.043638 10.156585 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324312 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219192 3.061658 4.289980 4.727908 0.000000 36 H 9.955382 2.501116 4.743215 4.519874 1.775655 37 H 9.049449 2.483797 4.906069 4.855773 1.774296 38 H 8.614366 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621126 3.491362 40 H 13.895609 4.521078 6.125969 4.662368 6.452100 41 H 12.859540 5.808992 6.569867 6.159166 5.525979 42 H 11.906788 4.727140 3.640896 2.544183 6.712130 43 H 6.626586 5.172264 4.590862 5.263720 5.934397 44 H 11.148238 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842583 5.943774 7.048322 6.647923 46 H 4.597579 5.563234 4.414531 5.917182 3.817529 47 H 2.673750 8.957178 7.721302 9.091377 8.142050 48 H 2.673390 8.041718 6.638599 8.268465 6.066460 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822040 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501032 4.303223 42 H 6.195812 7.016227 4.496619 5.224577 4.234973 43 H 6.849165 5.674819 6.556675 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459279 6.724882 45 H 7.970255 6.712411 7.409661 9.223320 11.207297 46 H 5.513790 4.974160 4.243858 5.854388 9.416668 47 H 9.700538 8.515497 8.757879 10.637968 13.290569 48 H 7.821987 7.237346 6.325780 7.910760 11.840341 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433085 7.587722 0.000000 44 H 5.408657 4.166922 9.274822 0.000000 45 H 11.589754 9.338248 2.281052 10.236606 0.000000 46 H 8.334831 7.936963 4.777704 7.401912 4.298911 47 H 13.105123 11.247245 4.716002 11.429499 2.459395 48 H 10.352027 10.137668 6.332125 8.997048 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355186825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812617659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2983 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2983 210. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001244 -0.000001743 -0.000001433 2 9 0.000000846 -0.000001218 0.000001025 3 9 -0.000000660 0.000000880 0.000002730 4 8 -0.000000576 0.000000762 0.000000563 5 7 0.000000434 -0.000000542 0.000002272 6 7 0.000000148 -0.000000168 -0.000001380 7 7 -0.000000250 0.000000208 0.000002717 8 7 0.000000242 -0.000000416 0.000004046 9 7 -0.000000834 0.000001250 -0.000003435 10 6 0.000000020 0.000000042 0.000000604 11 6 0.000000212 -0.000000230 -0.000000584 12 6 0.000000505 -0.000000729 0.000001217 13 6 -0.000000168 0.000000267 0.000001135 14 6 -0.000000377 0.000000558 -0.000001271 15 6 0.000000438 -0.000000614 -0.000001132 16 6 0.000000222 -0.000000393 0.000001463 17 6 -0.000000872 0.000001121 0.000001442 18 6 0.000000555 -0.000000684 -0.000001893 19 6 0.000000069 -0.000000183 0.000001854 20 6 -0.000001010 0.000001331 0.000002061 21 6 0.000000585 -0.000000956 0.000003238 22 6 0.000001188 -0.000001570 -0.000001955 23 6 -0.000000518 0.000000692 0.000002176 24 6 0.000000246 -0.000000290 -0.000002221 25 6 -0.000000172 0.000000160 0.000003767 26 6 0.000000551 -0.000000764 -0.000002861 27 6 -0.000000384 0.000000577 -0.000001881 28 6 0.000000322 -0.000000398 -0.000003079 29 6 -0.000000734 0.000000996 -0.000002271 30 6 -0.000000346 0.000000501 -0.000002835 31 6 -0.000000514 0.000000942 -0.000003212 32 1 0.000000539 -0.000000742 -0.000000579 33 1 0.000000555 -0.000000817 0.000000890 34 1 0.000000946 -0.000001371 0.000001122 35 1 -0.000000745 0.000001080 -0.000001324 36 1 -0.000000593 0.000000841 -0.000000898 37 1 -0.000000219 0.000000360 -0.000002096 38 1 -0.000000612 0.000000820 0.000001316 39 1 -0.000001173 0.000001617 0.000001363 40 1 0.000000462 -0.000000697 0.000002027 41 1 -0.000001473 0.000002007 0.000002314 42 1 0.000001020 -0.000001544 0.000003154 43 1 0.000001562 -0.000002123 -0.000002233 44 1 -0.000000602 0.000000720 0.000004271 45 1 0.000001093 -0.000001445 -0.000003083 46 1 -0.000000640 0.000000961 -0.000001459 47 1 0.000000608 -0.000000739 -0.000003632 48 1 -0.000001140 0.000001681 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= -1.59D-11 DEPred=-1.68D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00215 0.00278 0.00332 0.00608 Eigenvalues --- 0.00663 0.01011 0.01257 0.01507 0.01551 Eigenvalues --- 0.01816 0.01907 0.01949 0.02048 0.02065 Eigenvalues --- 0.02123 0.02130 0.02163 0.02176 0.02178 Eigenvalues --- 0.02187 0.02197 0.02201 0.02222 0.02231 Eigenvalues --- 0.02245 0.02257 0.02271 0.02339 0.02446 Eigenvalues --- 0.02470 0.02512 0.02754 0.03588 0.04049 Eigenvalues --- 0.04932 0.05076 0.05433 0.05615 0.05667 Eigenvalues --- 0.05681 0.05960 0.06600 0.06709 0.07036 Eigenvalues --- 0.07833 0.08527 0.08828 0.09237 0.12673 Eigenvalues --- 0.13786 0.14875 0.15612 0.15960 0.15982 Eigenvalues --- 0.16001 0.16005 0.16009 0.16012 0.16024 Eigenvalues --- 0.16052 0.16092 0.16167 0.16395 0.17301 Eigenvalues --- 0.17956 0.19702 0.21353 0.22068 0.22200 Eigenvalues --- 0.22532 0.22772 0.22945 0.23855 0.24214 Eigenvalues --- 0.24572 0.24798 0.24988 0.25037 0.25249 Eigenvalues --- 0.25412 0.25848 0.26025 0.26477 0.27936 Eigenvalues --- 0.28463 0.29215 0.30791 0.32219 0.32300 Eigenvalues --- 0.33137 0.33740 0.34242 0.34453 0.34470 Eigenvalues --- 0.34634 0.34660 0.34941 0.35153 0.35342 Eigenvalues --- 0.35370 0.35432 0.35489 0.35565 0.35602 Eigenvalues --- 0.35742 0.35929 0.36054 0.36163 0.36293 Eigenvalues --- 0.37599 0.40894 0.41930 0.42292 0.42413 Eigenvalues --- 0.43372 0.44927 0.45536 0.45820 0.46230 Eigenvalues --- 0.46591 0.46856 0.47387 0.47528 0.47792 Eigenvalues --- 0.49400 0.49524 0.49949 0.50515 0.52521 Eigenvalues --- 0.52994 0.54024 0.55248 0.56654 0.61553 Eigenvalues --- 0.63502 0.67102 1.26169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.75753515D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52435671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 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D85 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96802 0.00000 0.00000 0.00003 0.00003 -2.96799 D90 0.17559 0.00000 0.00000 0.00004 0.00004 0.17563 D91 0.18808 0.00000 0.00000 0.00004 0.00004 0.18812 D92 -2.95149 0.00000 0.00000 0.00004 0.00004 -2.95145 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 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 0.000027 0.000004 NO Predicted change in Energy=-5.386068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632379 2.627219 2 9 0 -3.562714 -1.019384 1.751031 3 9 0 -6.953509 -0.906460 -1.481381 4 8 0 -0.769919 0.276121 -1.203125 5 7 0 -2.139448 1.986226 0.764309 6 7 0 1.556495 -1.068166 0.257568 7 7 0 -1.855714 2.696812 -0.348950 8 7 0 -3.727013 3.486210 0.631596 9 7 0 8.614122 0.926868 -1.746298 10 6 0 -1.497959 -0.215963 -0.101467 11 6 0 -0.872972 -1.582252 0.305331 12 6 0 -1.382469 0.793795 1.068541 13 6 0 -2.971774 -0.418664 -0.466348 14 6 0 -0.802246 -2.536024 -0.888545 15 6 0 0.489480 -1.405534 0.914395 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417755 -0.207625 -1.772130 18 6 0 2.656132 -0.963920 1.077846 19 6 0 -5.274465 -0.974712 0.158359 20 6 0 -4.752261 -0.367608 -2.134340 21 6 0 -3.261636 2.458899 1.325447 22 6 0 2.412125 -1.233191 2.402277 23 6 0 -5.660250 -0.748764 -1.156400 24 6 0 3.943309 -0.572075 0.491432 25 6 0 -2.836578 3.584766 -0.383148 26 6 0 5.139770 -0.644776 1.221750 27 6 0 3.983321 -0.109689 -0.833247 28 6 0 6.342745 -0.258799 0.652446 29 6 0 5.180900 0.277447 -1.414425 30 6 0 6.368259 0.205837 -0.671538 31 6 0 7.606033 0.603051 -1.263873 32 1 0 -1.530803 -2.008693 1.069485 33 1 0 -0.332055 1.063930 1.199485 34 1 0 -1.766359 0.383447 2.001122 35 1 0 -0.133949 -2.135067 -1.652018 36 1 0 -1.794047 -2.674803 -1.326884 37 1 0 -0.424294 -3.510980 -0.570033 38 1 0 -0.985777 1.225707 -1.277570 39 1 0 -2.686397 0.084259 -2.517597 40 1 0 -5.988678 -1.270775 0.917960 41 1 0 -5.088641 -0.201830 -3.152054 42 1 0 -3.687835 2.036043 2.224117 43 1 0 3.095441 -1.208813 3.239825 44 1 0 -2.900917 4.328215 -1.165566 45 1 0 5.137321 -1.016782 2.241276 46 1 0 3.057946 -0.056495 -1.396676 47 1 0 7.264300 -0.319379 1.222345 48 1 0 5.204630 0.636896 -2.438237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545423 4.266741 6.301802 0.000000 5 N 4.998350 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058257 4.821420 7 N 5.869602 4.597160 6.344563 2.787168 1.350844 8 N 7.094665 4.645483 5.845554 4.734478 2.188134 9 N 9.345172 12.817744 15.677449 9.422247 11.093451 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593718 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109471 6.391008 2.829870 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255422 9.944754 4.298646 5.639083 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517133 5.730083 4.167355 1.340747 22 C 1.712500 6.014029 10.144193 5.040075 5.810715 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079009 5.079909 6.604490 25 C 7.016490 5.126422 6.190828 3.986298 2.087577 26 C 4.702662 8.726609 12.394467 6.453875 7.753608 27 C 4.966883 8.027995 10.984953 4.783195 6.665834 28 C 6.077045 9.995175 13.481954 7.370162 8.774979 29 C 6.285575 9.388966 12.192211 5.954570 7.826513 30 C 6.759458 10.295351 13.392631 7.158290 8.809797 31 C 8.183989 11.681732 14.639201 8.382550 10.049930 32 H 2.797387 2.360488 6.093240 3.311205 4.052526 33 H 3.241234 3.883499 7.410340 2.566106 2.075254 34 H 3.293701 2.292896 6.379515 3.357321 2.058593 35 H 4.400841 4.958017 6.931449 2.533731 5.181286 36 H 4.822371 3.916907 5.456277 3.126037 5.120311 37 H 3.893456 4.630883 7.088352 3.855178 5.911134 38 H 5.144994 4.566559 6.340466 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781124 3.094366 5.749231 4.832964 2.128620 43 H 2.449357 6.825205 11.106871 6.073371 6.613661 44 H 7.958098 6.127098 6.627599 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959237 8.009423 46 H 4.893488 7.393806 10.047829 3.847161 5.987944 47 H 6.780615 10.862493 14.484506 8.413454 9.693095 48 H 7.109491 9.856955 12.293001 6.111539 8.124806 6 7 8 9 10 6 N 0.000000 7 N 5.117235 0.000000 8 N 6.985535 2.255300 0.000000 9 N 7.603009 10.709938 12.826077 0.000000 10 C 3.191370 2.945079 4.383167 10.308527 0.000000 11 C 2.483722 4.438947 5.825917 10.025459 1.556547 12 C 3.572406 2.419651 3.596792 10.386186 1.549796 13 C 4.631536 3.311428 4.126004 11.733785 1.531782 14 C 3.005302 5.365028 6.865304 10.069525 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501209 4.152561 4.298462 12.859297 2.570149 17 C 5.440897 3.591819 4.417914 12.085272 2.544956 18 C 1.375835 5.982763 7.794058 6.859192 4.382544 19 C 6.832319 5.042350 4.745354 14.146963 3.860726 20 C 6.783245 4.579113 4.853191 13.434525 3.840059 21 C 6.065883 2.199277 1.324150 12.361892 3.507353 22 C 2.314976 6.420952 7.943367 7.767967 4.753130 23 C 7.360892 5.196004 4.986917 14.384486 4.326827 24 C 2.449016 6.709734 8.678892 5.391732 5.485047 25 C 6.431126 1.323528 1.353623 11.833898 4.039404 26 C 3.734805 7.910127 9.799652 4.832235 6.781905 27 C 2.828081 6.496563 8.632816 4.832435 5.530934 28 C 4.870236 8.772296 10.743629 3.509834 7.876983 29 C 4.212190 7.516815 9.686758 3.509829 6.824549 30 C 5.063536 8.598998 10.694556 2.592084 7.898119 31 C 6.457915 9.733734 11.846660 1.163544 9.214372 32 H 3.327944 4.925373 5.933722 10.930035 2.141516 33 H 2.999943 2.717626 4.209000 9.419687 2.165626 34 H 4.023495 3.298860 3.917513 11.049563 2.202773 35 H 2.764489 5.292402 7.051508 9.268931 2.819166 36 H 4.039542 5.460256 6.747599 11.021702 2.763188 37 H 3.252044 6.374521 7.830233 10.137606 3.497063 38 H 3.752552 1.945065 4.033506 9.615980 1.929756 39 H 5.199207 3.495497 4.751166 11.358108 2.709281 40 H 7.576728 5.867554 5.275040 15.005656 4.724238 41 H 7.518903 5.168301 5.456343 13.820848 4.711611 42 H 6.403625 3.227065 2.154215 12.974306 3.908379 43 H 3.358867 7.255835 8.682855 7.738114 5.766221 44 H 7.142462 2.102567 2.149697 12.020921 4.873413 45 H 4.093904 8.330822 10.071962 5.636193 7.082139 46 H 2.452419 5.729092 7.918354 5.653347 4.739121 47 H 5.836996 9.733501 11.646479 3.491131 8.862300 48 H 4.845977 7.645708 9.864924 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827330 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404537 5.861327 4.277684 2.217232 19 C 4.445654 4.370775 2.449864 4.851232 5.829258 20 C 4.740912 4.791953 2.440275 4.675110 6.152067 21 C 4.803879 2.523855 3.402193 5.991629 5.401266 22 C 3.912913 4.504050 6.154578 4.781115 2.437224 23 C 5.074386 5.062535 2.795182 5.183267 6.522171 24 C 4.924596 5.528342 6.982782 5.318056 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135908 26 C 6.154003 6.680761 8.288423 6.583139 4.722120 27 C 5.200806 5.764095 6.971616 5.365800 4.115871 28 C 7.344290 7.807690 9.382831 7.655802 5.970288 29 C 6.562424 7.036302 8.237081 6.632511 5.501386 30 C 7.522430 7.965385 9.363136 7.679911 6.298551 31 C 8.895587 9.288149 10.656920 8.982974 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745509 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235402 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733388 38 H 3.225357 2.418294 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635903 6.479561 41 H 5.624139 5.704420 3.426537 5.380067 7.007163 42 H 4.969633 2.862385 3.711729 6.238516 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183240 6.978317 45 H 6.339658 6.867398 8.570087 6.883482 4.849141 46 H 4.547184 5.149522 6.111808 4.615987 3.709174 47 H 8.285588 8.719485 10.374910 8.627777 6.868243 48 H 7.027733 7.464046 8.476800 6.967892 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440337 4.090197 6.840831 4.147681 4.709696 22 C 6.648723 7.243270 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709850 1.467735 9.232572 9.085672 25 C 4.603358 4.080352 7.279760 5.198592 4.728402 26 C 9.106823 9.076654 2.508191 10.473583 10.449519 27 C 8.053806 7.461033 2.478592 9.350837 8.835710 28 C 10.293228 10.057264 3.777470 11.649731 11.440157 29 C 9.370128 8.619751 3.758571 10.646887 9.980084 30 C 10.414477 9.856385 4.267149 11.731813 11.230966 31 C 11.754079 11.065235 5.695662 13.054474 12.426880 32 H 2.755095 3.857358 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613341 5.446781 5.718560 34 H 2.909060 4.160998 4.714473 4.188935 5.155749 35 H 4.550473 3.809572 4.075328 5.572144 4.968436 36 H 3.361568 2.986911 5.339844 4.148441 3.837469 37 H 4.552377 4.617142 4.323429 5.521537 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348591 4.590967 7.110529 3.981129 5.089862 43 H 7.567555 8.279117 2.219712 8.922194 9.548597 44 H 5.484119 4.605311 7.995022 5.958820 5.139724 45 H 9.245922 9.484275 2.740924 10.618173 10.833803 46 H 7.275049 6.488337 2.666108 8.525862 7.851133 47 H 11.234539 11.094398 4.655269 12.600879 12.476675 48 H 9.697464 8.689214 4.628206 10.915632 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860891 2.536321 9.745507 0.000000 25 C 2.089868 7.649849 5.229773 8.000693 0.000000 26 C 8.956963 3.029839 11.059243 1.403627 9.169888 27 C 7.984173 3.768227 9.670125 1.403630 7.769338 28 C 10.004147 4.411477 12.148411 2.425153 10.005270 29 C 9.140134 4.951299 10.892669 2.426028 8.733948 30 C 10.089555 5.212498 12.076067 2.799649 9.809656 31 C 11.324972 6.617335 13.335413 4.228188 10.895615 32 H 4.797987 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775446 6.101289 4.632125 3.889984 34 H 2.645731 4.498241 5.139478 5.982682 4.132621 35 H 6.304939 4.871672 5.719045 4.864294 6.452188 36 H 5.961843 5.803169 4.322756 6.375342 6.415584 37 H 6.876250 4.697683 5.948857 5.370272 7.496910 38 H 3.670966 5.579712 5.075817 5.536901 3.128996 39 H 4.553987 7.206647 3.374994 7.310132 4.102680 40 H 4.638240 8.531008 2.164101 9.965665 5.933372 41 H 5.519550 9.390197 2.146743 9.746189 5.203551 42 H 1.080768 6.923088 4.803485 8.248565 3.149764 43 H 7.584812 1.081203 9.808188 2.945840 8.443529 44 H 3.135220 8.478630 5.778384 8.579156 1.081219 45 H 9.135731 2.738512 11.322702 2.164574 9.573135 46 H 7.326274 4.029112 8.748938 2.148172 7.002245 47 H 10.886909 5.076505 13.148643 3.409850 10.947497 48 H 9.442599 5.892868 11.027638 3.411086 8.807631 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810286 6.134507 8.076436 7.512869 8.386327 33 H 5.732455 4.912418 6.826553 6.151727 7.009369 34 H 7.025616 6.429281 8.245543 7.742196 8.564267 35 H 6.188023 4.660951 7.125905 5.841601 6.979963 36 H 7.661224 6.340463 8.715630 7.574518 8.680484 37 H 6.510332 5.573611 7.606836 6.817872 7.743630 38 H 6.875146 5.164556 7.722432 6.240659 7.449111 39 H 8.704200 6.881845 9.575608 7.946614 9.241727 40 H 11.150181 10.190958 12.375727 11.515055 12.545947 41 H 11.133138 9.364073 12.047990 10.426531 11.729438 42 H 9.279986 8.532191 10.409082 9.746081 10.623535 43 H 2.927464 4.311185 4.259348 5.312264 5.292573 44 H 9.751029 8.197449 10.478128 9.043585 10.156559 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324288 3.300744 0.000000 34 H 9.927243 2.577938 1.778457 0.000000 35 H 8.219202 3.061658 4.289977 4.727907 0.000000 36 H 9.955391 2.501116 4.743215 4.519876 1.775655 37 H 9.049465 2.483797 4.906068 4.855773 1.774296 38 H 8.614353 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310801 4.507703 4.621126 3.491364 40 H 13.895604 4.521077 6.125969 4.662367 6.452104 41 H 12.859542 5.808989 6.569867 6.159166 5.525983 42 H 11.906762 4.727140 3.640897 2.544184 6.712130 43 H 6.626582 5.172264 4.590868 5.263722 5.934394 44 H 11.148207 6.857775 4.779966 5.184239 7.047466 45 H 4.583063 6.842577 5.943800 7.048341 6.647901 46 H 4.597579 5.563241 4.414466 5.917136 3.817572 47 H 2.673750 8.957175 7.721313 9.091384 8.142038 48 H 2.673390 8.041724 6.638544 8.268424 6.066494 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672885 2.394302 0.000000 40 H 4.960399 6.180212 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496618 5.224575 4.234970 43 H 6.849163 5.674815 6.556681 8.261331 9.376359 44 H 7.091788 8.242652 3.647721 4.459280 6.724882 45 H 7.970235 6.712379 7.409680 9.223325 11.207298 46 H 5.513823 4.974213 4.243810 5.854379 9.416657 47 H 9.700528 8.515481 8.757890 10.637973 13.290570 48 H 7.822016 7.237392 6.325740 7.910753 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433088 7.587725 0.000000 44 H 5.408658 4.166922 9.274829 0.000000 45 H 11.589756 9.338277 2.281064 10.236642 0.000000 46 H 8.334829 7.936902 4.777696 7.401835 4.298911 47 H 13.105127 11.247258 4.716005 11.429519 2.459397 48 H 10.352026 10.137608 6.332117 8.996968 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358765303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816195986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3522. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2258 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2059. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3342 2802. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001317 -0.000001746 -0.000001304 2 9 0.000000868 -0.000001233 0.000001095 3 9 -0.000000643 0.000000885 0.000002721 4 8 -0.000000569 0.000000766 0.000000674 5 7 0.000000237 -0.000000546 0.000002384 6 7 0.000000076 -0.000000170 -0.000001442 7 7 -0.000000139 0.000000152 0.000002671 8 7 0.000000254 -0.000000629 0.000004217 9 7 -0.000000844 0.000001239 -0.000003431 10 6 -0.000000053 0.000000093 0.000000477 11 6 0.000000124 -0.000000259 -0.000000608 12 6 0.000000509 -0.000000751 0.000001227 13 6 -0.000000276 0.000000221 0.000001244 14 6 -0.000000385 0.000000590 -0.000001289 15 6 0.000000525 -0.000000602 -0.000001255 16 6 0.000000247 -0.000000323 0.000001144 17 6 -0.000000785 0.000001102 0.000001571 18 6 0.000000528 -0.000000718 -0.000001841 19 6 0.000000165 -0.000000189 0.000001926 20 6 -0.000000933 0.000001365 0.000002008 21 6 0.000000582 -0.000000833 0.000003200 22 6 0.000001124 -0.000001581 -0.000001916 23 6 -0.000000647 0.000000645 0.000002260 24 6 0.000000263 -0.000000282 -0.000002193 25 6 -0.000000177 0.000000269 0.000003703 26 6 0.000000616 -0.000000756 -0.000002795 27 6 -0.000000363 0.000000591 -0.000002005 28 6 0.000000341 -0.000000344 -0.000003164 29 6 -0.000000642 0.000000978 -0.000002253 30 6 -0.000000325 0.000000507 -0.000002852 31 6 -0.000000601 0.000000913 -0.000003161 32 1 0.000000558 -0.000000745 -0.000000586 33 1 0.000000576 -0.000000806 0.000000899 34 1 0.000000973 -0.000001349 0.000001111 35 1 -0.000000749 0.000001068 -0.000001317 36 1 -0.000000572 0.000000848 -0.000000881 37 1 -0.000000218 0.000000358 -0.000002090 38 1 -0.000000607 0.000000815 0.000001286 39 1 -0.000001199 0.000001621 0.000001350 40 1 0.000000451 -0.000000698 0.000002010 41 1 -0.000001495 0.000002014 0.000002281 42 1 0.000001076 -0.000001529 0.000003060 43 1 0.000001543 -0.000002127 -0.000002229 44 1 -0.000000595 0.000000726 0.000004262 45 1 0.000001089 -0.000001411 -0.000003084 46 1 -0.000000660 0.000000935 -0.000001454 47 1 0.000000587 -0.000000725 -0.000003618 48 1 -0.000001153 0.000001652 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004262 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000029 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= 3.50D-11 DEPred=-5.39D-12 R=-6.50D+00 Trust test=-6.50D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00192 0.00318 0.00370 0.00611 Eigenvalues --- 0.00667 0.01019 0.01244 0.01504 0.01554 Eigenvalues --- 0.01820 0.01905 0.01945 0.02046 0.02065 Eigenvalues --- 0.02123 0.02130 0.02166 0.02174 0.02177 Eigenvalues --- 0.02188 0.02197 0.02200 0.02222 0.02230 Eigenvalues --- 0.02245 0.02257 0.02272 0.02332 0.02446 Eigenvalues --- 0.02483 0.02511 0.02749 0.03550 0.04068 Eigenvalues --- 0.04947 0.05152 0.05413 0.05619 0.05670 Eigenvalues --- 0.05683 0.05957 0.06622 0.06712 0.07069 Eigenvalues --- 0.07874 0.08491 0.08831 0.09233 0.12715 Eigenvalues --- 0.14166 0.14882 0.15558 0.15968 0.15977 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16017 Eigenvalues --- 0.16047 0.16095 0.16164 0.16383 0.17294 Eigenvalues --- 0.17956 0.19800 0.21172 0.22074 0.22212 Eigenvalues --- 0.22497 0.22778 0.23218 0.23917 0.24218 Eigenvalues --- 0.24613 0.24780 0.24984 0.25035 0.25220 Eigenvalues --- 0.25389 0.25840 0.26020 0.26526 0.27937 Eigenvalues --- 0.28563 0.29162 0.30806 0.32213 0.32368 Eigenvalues --- 0.33148 0.33727 0.34250 0.34454 0.34473 Eigenvalues --- 0.34635 0.34667 0.34918 0.35195 0.35341 Eigenvalues --- 0.35367 0.35431 0.35488 0.35564 0.35607 Eigenvalues --- 0.35738 0.35927 0.36052 0.36197 0.36292 Eigenvalues --- 0.37590 0.41050 0.41978 0.42358 0.42587 Eigenvalues --- 0.43375 0.44912 0.45480 0.45880 0.46204 Eigenvalues --- 0.46583 0.46785 0.47383 0.47505 0.47790 Eigenvalues --- 0.49348 0.49491 0.49930 0.50390 0.52526 Eigenvalues --- 0.53247 0.54141 0.55481 0.56710 0.61503 Eigenvalues --- 0.63490 0.67302 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.63723467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37728881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 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2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 -0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85325 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00000 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3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.563173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632340 2.627222 2 9 0 -3.562723 -1.019423 1.751013 3 9 0 -6.953495 -0.906474 -1.481423 4 8 0 -0.769917 0.276157 -1.203098 5 7 0 -2.139478 1.986224 0.764344 6 7 0 1.556503 -1.068160 0.257565 7 7 0 -1.855738 2.696828 -0.348900 8 7 0 -3.727054 3.486197 0.631636 9 7 0 8.614145 0.926786 -1.746333 10 6 0 -1.497963 -0.215949 -0.101454 11 6 0 -0.872966 -1.582238 0.305329 12 6 0 -1.382493 0.793795 1.068569 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802234 -2.535996 -0.888558 15 6 0 0.489485 -1.405516 0.914393 16 6 0 -3.934364 -0.804129 0.467449 17 6 0 -3.417745 -0.207598 -1.772132 18 6 0 2.656138 -0.963903 1.077844 19 6 0 -5.274462 -0.974739 0.158329 20 6 0 -4.752248 -0.367588 -2.134355 21 6 0 -3.261676 2.458880 1.325477 22 6 0 2.412126 -1.233155 2.402279 23 6 0 -5.660240 -0.748771 -1.156428 24 6 0 3.943317 -0.572075 0.491427 25 6 0 -2.836608 3.584775 -0.383097 26 6 0 5.139769 -0.644704 1.221768 27 6 0 3.983345 -0.109777 -0.833283 28 6 0 6.342747 -0.258747 0.652457 29 6 0 5.180927 0.277338 -1.414469 30 6 0 6.368275 0.205797 -0.671559 31 6 0 7.606053 0.602989 -1.263902 32 1 0 -1.530793 -2.008693 1.069479 33 1 0 -0.332082 1.063937 1.199527 34 1 0 -1.766389 0.383432 2.001141 35 1 0 -0.133949 -2.135022 -1.652032 36 1 0 -1.794037 -2.674785 -1.326891 37 1 0 -0.424266 -3.510950 -0.570060 38 1 0 -0.985781 1.225741 -1.277532 39 1 0 -2.686386 0.084307 -2.517588 40 1 0 -5.988678 -1.270824 0.917920 41 1 0 -5.088621 -0.201793 -3.152067 42 1 0 -3.687881 2.036006 2.224135 43 1 0 3.095439 -1.208771 3.239829 44 1 0 -2.900945 4.328235 -1.165504 45 1 0 5.137311 -1.016635 2.241321 46 1 0 3.057978 -0.056636 -1.396730 47 1 0 7.264293 -0.319272 1.222376 48 1 0 5.204667 0.636716 -2.438306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771412 4.686015 0.000000 4 O 4.545401 4.266740 6.301802 0.000000 5 N 4.998326 3.468870 6.048630 2.944631 0.000000 6 N 2.562168 5.332845 8.687363 3.058260 4.821448 7 N 5.869572 4.597168 6.344566 2.787168 1.350844 8 N 7.094643 4.645495 5.845554 4.734476 2.188133 9 N 9.345176 12.817773 15.677450 9.422264 11.093527 10 C 3.815698 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105086 6.373537 2.395747 3.814272 12 C 3.593695 2.916658 6.358415 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423578 2.826796 14 C 3.952762 4.109456 6.390997 2.829873 4.997077 15 C 1.749152 4.155646 7.834981 2.982932 4.293933 16 C 5.235168 1.353516 3.594958 3.737843 3.331041 17 C 6.233378 3.618374 3.615863 2.751147 3.588946 18 C 2.536710 6.255436 9.944757 4.298639 5.639102 19 C 6.554960 2.338523 2.347892 4.869204 4.354616 20 C 7.394581 4.115330 2.358433 4.140121 4.557351 21 C 5.884139 3.517144 5.730080 4.167353 1.340747 22 C 1.712500 6.014038 10.144196 5.040056 5.810709 23 C 7.506176 3.595281 1.342758 4.996790 4.854414 24 C 3.975697 7.624128 11.079011 5.079911 6.604527 25 C 7.016462 5.126433 6.190831 3.986297 2.087577 26 C 4.702662 8.726619 12.394466 6.453863 7.753609 27 C 4.966885 8.028025 10.984957 4.783222 6.665928 28 C 6.077046 9.995189 13.481953 7.370156 8.774997 29 C 6.285578 9.388998 12.192214 5.954597 7.826611 30 C 6.759461 10.295375 13.392632 7.158301 8.809859 31 C 8.183993 11.681759 14.639202 8.382565 10.050000 32 H 2.797390 2.360484 6.093249 3.311205 4.052526 33 H 3.241200 3.883500 7.410339 2.566106 2.075254 34 H 3.293688 2.292899 6.379512 3.357321 2.058593 35 H 4.400857 4.958001 6.931424 2.533729 5.181283 36 H 4.822380 3.916883 5.456264 3.126052 5.120312 37 H 3.893477 4.630875 7.088350 3.855178 5.911135 38 H 5.144968 4.566562 6.340467 0.976652 2.465484 39 H 6.427110 4.495236 4.501501 2.331854 3.832424 40 H 6.973157 2.577306 2.611602 5.841861 5.044630 41 H 8.347284 5.199720 2.601035 4.762155 5.368719 42 H 5.781111 3.094375 5.749224 4.832961 2.128619 43 H 2.449355 6.825214 11.106875 6.073350 6.613651 44 H 7.958069 6.127110 6.627605 4.578431 3.128764 45 H 4.435178 8.713840 12.651424 6.959215 8.009387 46 H 4.893491 7.393844 10.047835 3.847210 5.988078 47 H 6.780615 10.862502 14.484503 8.413441 9.693092 48 H 7.109495 9.856994 12.293005 6.111579 8.124938 6 7 8 9 10 6 N 0.000000 7 N 5.117257 0.000000 8 N 6.985561 2.255300 0.000000 9 N 7.603009 10.710010 12.826166 0.000000 10 C 3.191382 2.945080 4.383167 10.308550 0.000000 11 C 2.483722 4.438948 5.825919 10.025458 1.556548 12 C 3.572435 2.419652 3.596792 10.386247 1.549796 13 C 4.631542 3.311431 4.126005 11.733800 1.531781 14 C 3.005292 5.365030 6.865302 10.069501 2.546800 15 C 1.297597 4.891340 6.464365 8.861670 2.529222 16 C 5.501216 4.152567 4.298469 12.859315 2.570147 17 C 5.440899 3.591816 4.417906 12.085275 2.544955 18 C 1.375836 5.982773 7.794077 6.859193 4.382549 19 C 6.832324 5.042357 4.745361 14.146977 3.860725 20 C 6.783245 4.579111 4.853183 13.434524 3.840059 21 C 6.065912 2.199277 1.324150 12.361977 3.507352 22 C 2.314975 6.420936 7.943362 7.767971 4.753123 23 C 7.360894 5.196007 4.986917 14.384490 4.326826 24 C 2.449015 6.709763 8.678930 5.391733 5.485058 25 C 6.431148 1.323528 1.353623 11.833979 4.039405 26 C 3.734809 7.910117 9.799650 4.832235 6.781905 27 C 2.828076 6.496656 8.632918 4.832436 5.530966 28 C 4.870239 8.772303 10.743646 3.509834 7.876988 29 C 4.212186 7.516915 9.686870 3.509830 6.824581 30 C 5.063535 8.599054 10.694626 2.592084 7.898138 31 C 6.457914 9.733801 11.846741 1.163544 9.214394 32 H 3.327942 4.925374 5.933725 10.930032 2.141517 33 H 2.999980 2.717625 4.209000 9.419760 2.165626 34 H 4.023528 3.298860 3.917512 11.049628 2.202774 35 H 2.764486 5.292398 7.051500 9.268912 2.819161 36 H 4.039537 5.460265 6.747598 11.021683 2.763192 37 H 3.252020 6.374522 7.830234 10.137554 3.497064 38 H 3.752561 1.945065 4.033505 9.616014 1.929757 39 H 5.199207 3.495489 4.751154 11.358107 2.709282 40 H 7.576734 5.867563 5.275050 15.005672 4.724236 41 H 7.518900 5.168296 5.456332 13.820839 4.711610 42 H 6.403656 3.227065 2.154215 12.974392 3.908376 43 H 3.358867 7.255813 8.682845 7.738122 5.766212 44 H 7.142482 2.102568 2.149697 12.021004 4.873415 45 H 4.093913 8.330773 10.071918 5.636191 7.082129 46 H 2.452407 5.729233 7.918497 5.653347 4.739169 47 H 5.837000 9.733485 11.646471 3.491130 8.862298 48 H 4.845970 7.645848 9.865076 3.491061 7.149347 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892238 3.854951 2.489409 0.000000 16 C 3.162894 3.070302 1.395404 3.827317 4.486855 17 C 3.561092 3.635192 1.395888 3.611514 4.890692 18 C 3.665200 4.404557 5.861331 4.277681 2.217233 19 C 4.445653 4.370775 2.449864 4.851218 5.829261 20 C 4.740913 4.791949 2.440274 4.675105 6.152066 21 C 4.803881 2.523855 3.402192 5.991627 5.401274 22 C 3.912913 4.504047 6.154576 4.781121 2.437224 23 C 5.074386 5.062534 2.795182 5.183256 6.522173 24 C 4.924596 5.528376 6.982789 5.318045 3.578056 25 C 5.570264 3.465740 4.006578 6.469776 6.135909 26 C 6.154008 6.680767 8.288422 6.583150 4.722124 27 C 5.200801 5.764173 6.971635 5.365758 4.115868 28 C 7.344293 7.807709 9.382834 7.655805 5.970290 29 C 6.562419 7.036382 8.237101 6.632469 5.501383 30 C 7.522430 7.965437 9.363148 7.679891 6.298551 31 C 8.895587 9.288206 10.656933 8.982951 7.708735 32 H 1.094772 2.806409 2.638827 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188157 2.618105 34 H 2.745513 1.088790 2.860910 4.219361 3.077389 35 H 2.164019 4.187899 3.522071 1.090998 2.739961 36 H 2.169371 4.235403 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007845 1.093086 2.733385 38 H 3.225357 2.418294 2.703003 3.786246 3.728869 39 H 3.746295 3.881241 2.131196 3.615211 4.907568 40 H 5.161663 5.049979 3.426969 5.635887 6.479565 41 H 5.624142 5.704415 3.426537 5.380064 7.007162 42 H 4.969634 2.862384 3.711724 6.238511 5.568653 43 H 4.949647 5.364374 7.153397 5.830691 3.498193 44 H 6.419482 4.448489 4.798627 7.183241 6.978316 45 H 6.339668 6.867375 8.570081 6.883516 4.849149 46 H 4.547173 5.149632 6.111837 4.615918 3.709167 47 H 8.285593 8.719488 10.374908 8.627791 6.868246 48 H 7.027725 7.464149 8.476826 6.967832 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440341 4.090188 6.840855 4.147684 4.709687 22 C 6.648727 7.243264 1.373378 8.011600 8.523996 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881135 7.709850 1.467735 9.232581 9.085670 25 C 4.603366 4.080347 7.279772 5.198601 4.728398 26 C 9.106827 9.076648 2.508191 10.473588 10.449514 27 C 8.053828 7.461041 2.478592 9.350853 8.835713 28 C 10.293235 10.057259 3.777471 11.649736 11.440152 29 C 9.370150 8.619759 3.758572 10.646903 9.980086 30 C 10.414493 9.856386 4.267150 11.731825 11.230965 31 C 11.754096 11.065237 5.695663 13.054487 12.426878 32 H 2.755099 3.857367 4.315327 3.989275 4.830688 33 H 4.123354 4.468654 3.613364 5.446780 5.718557 34 H 2.909060 4.160995 4.714502 4.188933 5.155745 35 H 4.550454 3.809554 4.075332 5.572121 4.968414 36 H 3.361549 2.986918 5.339843 4.148421 3.837469 37 H 4.552373 4.617145 4.323416 5.521532 5.573076 38 H 3.982396 2.865927 4.858592 5.029573 4.178410 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869952 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348592 4.590956 7.110557 3.981128 5.089850 43 H 7.567559 8.279110 2.219712 8.922200 9.548593 44 H 5.484128 4.605308 7.995031 5.958831 5.139723 45 H 9.245922 9.484267 2.740926 10.618174 10.833797 46 H 7.275078 6.488351 2.666107 8.525883 7.851140 47 H 11.234542 11.094390 4.655269 12.600882 12.476667 48 H 9.697492 8.689226 4.628207 10.915652 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711898 8.835277 0.000000 24 C 7.860933 2.536323 9.745510 0.000000 25 C 2.089868 7.649835 5.229777 8.000724 0.000000 26 C 8.956968 3.029838 11.059243 1.403628 9.169879 27 C 7.984270 3.768232 9.670133 1.403630 7.769436 28 C 10.004169 4.411477 12.148411 2.425153 10.005278 29 C 9.140239 4.951304 10.892676 2.426029 8.734056 30 C 10.089623 5.212502 12.076070 2.799650 9.809718 31 C 11.325050 6.617340 13.335417 4.228189 10.895689 32 H 4.797989 4.233725 4.857407 5.688928 5.924695 33 H 3.247191 3.775437 6.101287 4.632168 3.889984 34 H 2.645731 4.498250 5.139475 5.982723 4.132621 35 H 6.304932 4.871684 5.719021 4.864291 6.452181 36 H 5.961840 5.803172 4.322744 6.375335 6.415589 37 H 6.876251 4.697688 5.948856 5.370245 7.496910 38 H 3.670965 5.579691 5.075819 5.536910 3.128996 39 H 4.553976 7.206637 3.374994 7.310128 4.102669 40 H 4.638247 8.531017 2.164101 9.965676 5.933383 41 H 5.519539 9.390191 2.146743 9.746183 5.203543 42 H 1.080768 6.923095 4.803477 8.248610 3.149764 43 H 7.584808 1.081203 9.808190 2.945844 8.443509 44 H 3.135220 8.478612 5.778390 8.579183 1.081219 45 H 9.135697 2.738507 11.322701 2.164575 9.573083 46 H 7.326409 4.029118 8.748950 2.148171 7.002390 47 H 10.886909 5.076503 13.148640 3.409850 10.947480 48 H 9.442739 5.892874 11.027647 3.411087 8.807783 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134501 8.076438 7.512863 8.386325 33 H 5.732460 4.912518 6.826575 6.151827 7.009433 34 H 7.025631 6.429358 8.245570 7.742276 8.564323 35 H 6.188043 4.660910 7.125916 5.841560 6.979949 36 H 7.661237 6.340430 8.715636 7.574484 8.680469 37 H 6.510338 5.573536 7.606828 6.817796 7.743586 38 H 6.875131 5.164608 7.722428 6.240713 7.449136 39 H 8.704191 6.881850 9.575600 7.946618 9.241724 40 H 11.150188 10.190976 12.375735 11.515074 12.545962 41 H 11.133130 9.364070 12.047981 10.426525 11.729430 42 H 9.279998 8.532286 10.409110 9.746184 10.623606 43 H 2.927460 4.311195 4.259348 5.312275 5.292581 44 H 9.751014 8.197547 10.478131 9.043694 10.156620 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878452 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324358 3.300739 0.000000 34 H 9.927304 2.577937 1.778456 0.000000 35 H 8.219184 3.061659 4.289986 4.727911 0.000000 36 H 9.955373 2.501113 4.743220 4.519872 1.775655 37 H 9.049416 2.483801 4.906071 4.855778 1.774296 38 H 8.614384 4.033245 2.566968 3.473979 3.487205 39 H 10.381476 4.310811 4.507700 4.621123 3.491352 40 H 13.895619 4.521080 6.125969 4.662366 6.452081 41 H 12.859533 5.809000 6.569864 6.159162 5.525962 42 H 11.906842 4.727140 3.640897 2.544182 6.712122 43 H 6.626590 5.172264 4.590853 5.263727 5.934407 44 H 11.148280 6.857779 4.779966 5.184239 7.047459 45 H 4.583062 6.842587 5.943767 7.048329 6.647945 46 H 4.597579 5.563230 4.414606 5.917238 3.817495 47 H 2.673750 8.957179 7.721315 9.091396 8.142061 48 H 2.673390 8.041714 6.638670 8.268522 6.066431 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983694 4.822040 0.000000 39 H 3.134747 4.672893 2.394299 0.000000 40 H 4.960373 6.180205 6.006816 4.954214 0.000000 41 H 4.505690 6.274830 4.731283 2.501031 4.303223 42 H 6.195804 7.016227 4.496616 5.224563 4.234972 43 H 6.849167 5.674822 6.556657 8.261319 9.376369 44 H 7.091797 8.242653 3.647722 4.459270 6.724896 45 H 7.970268 6.712422 7.409644 9.223313 11.207303 46 H 5.513767 4.974102 4.243900 5.854391 9.416679 47 H 9.700543 8.515491 8.757872 10.637961 13.290576 48 H 7.821965 7.237290 6.325820 7.910762 11.840353 41 42 43 44 45 41 H 0.000000 42 H 5.989438 0.000000 43 H 10.433081 7.587730 0.000000 44 H 5.408652 4.166922 9.274805 0.000000 45 H 11.589749 9.338251 2.281047 10.236584 0.000000 46 H 8.334828 7.937030 4.777708 7.401981 4.298911 47 H 13.105116 11.247266 4.716002 11.429495 2.459394 48 H 10.352021 10.137741 6.332131 8.997127 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1348426881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0805857864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2984 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001036 -0.000001666 -0.000001725 2 9 0.000000765 -0.000001250 0.000000932 3 9 -0.000000614 0.000000870 0.000002784 4 8 -0.000000443 0.000000768 0.000000421 5 7 0.000000676 -0.000000730 0.000002312 6 7 0.000000464 0.000000060 -0.000001402 7 7 -0.000000166 0.000000124 0.000002495 8 7 0.000000342 -0.000000471 0.000003827 9 7 -0.000000742 0.000001311 -0.000003506 10 6 0.000000206 -0.000000145 0.000000720 11 6 0.000000066 0.000000091 -0.000000533 12 6 0.000000532 -0.000000568 0.000001260 13 6 -0.000000221 0.000000329 0.000000878 14 6 -0.000000359 0.000000326 -0.000001401 15 6 0.000000390 -0.000000845 -0.000000633 16 6 -0.000000046 -0.000000463 0.000001773 17 6 -0.000000966 0.000001069 0.000001359 18 6 0.000000162 -0.000000867 -0.000002044 19 6 0.000000354 -0.000000181 0.000002082 20 6 -0.000001110 0.000001316 0.000002161 21 6 0.000000544 -0.000000927 0.000003234 22 6 0.000001365 -0.000001563 -0.000001857 23 6 -0.000000536 0.000000773 0.000001826 24 6 0.000000382 -0.000000202 -0.000002145 25 6 -0.000000489 0.000000327 0.000004164 26 6 0.000000766 -0.000000777 -0.000002804 27 6 -0.000000436 0.000000688 -0.000002245 28 6 0.000000271 -0.000000476 -0.000002907 29 6 -0.000000732 0.000000968 -0.000002131 30 6 -0.000000233 0.000000590 -0.000003046 31 6 -0.000000831 0.000000812 -0.000003011 32 1 0.000000573 -0.000000725 -0.000000613 33 1 0.000000522 -0.000000783 0.000000889 34 1 0.000000952 -0.000001474 0.000001093 35 1 -0.000000682 0.000001126 -0.000001333 36 1 -0.000000580 0.000000883 -0.000000868 37 1 -0.000000273 0.000000419 -0.000002050 38 1 -0.000000640 0.000000862 0.000001348 39 1 -0.000001125 0.000001586 0.000001424 40 1 0.000000407 -0.000000705 0.000002023 41 1 -0.000001502 0.000002003 0.000002296 42 1 0.000000972 -0.000001464 0.000003194 43 1 0.000001614 -0.000002116 -0.000002273 44 1 -0.000000526 0.000000655 0.000004248 45 1 0.000001051 -0.000001461 -0.000003108 46 1 -0.000000599 0.000000950 -0.000001406 47 1 0.000000615 -0.000000745 -0.000003633 48 1 -0.000001176 0.000001695 -0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000078 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= 3.64D-12 DEPred=-1.56D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00244 0.00297 0.00339 0.00614 Eigenvalues --- 0.00666 0.01014 0.01255 0.01507 0.01552 Eigenvalues --- 0.01816 0.01904 0.01946 0.02048 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02176 0.02178 Eigenvalues --- 0.02187 0.02197 0.02200 0.02222 0.02231 Eigenvalues --- 0.02245 0.02257 0.02272 0.02335 0.02442 Eigenvalues --- 0.02477 0.02512 0.02753 0.03602 0.04055 Eigenvalues --- 0.04942 0.05092 0.05434 0.05615 0.05670 Eigenvalues --- 0.05682 0.05958 0.06609 0.06706 0.07037 Eigenvalues --- 0.07856 0.08510 0.08806 0.09239 0.12623 Eigenvalues --- 0.13927 0.14846 0.15594 0.15962 0.15981 Eigenvalues --- 0.16001 0.16004 0.16009 0.16012 0.16020 Eigenvalues --- 0.16048 0.16091 0.16170 0.16392 0.17303 Eigenvalues --- 0.17956 0.19718 0.21332 0.22052 0.22208 Eigenvalues --- 0.22514 0.22769 0.23040 0.23861 0.24205 Eigenvalues --- 0.24545 0.24781 0.24989 0.25033 0.25212 Eigenvalues --- 0.25414 0.25847 0.26018 0.26499 0.27902 Eigenvalues --- 0.28495 0.29206 0.30794 0.32196 0.32354 Eigenvalues --- 0.33122 0.33693 0.34227 0.34452 0.34469 Eigenvalues --- 0.34631 0.34652 0.34914 0.35145 0.35341 Eigenvalues --- 0.35370 0.35427 0.35484 0.35564 0.35592 Eigenvalues --- 0.35734 0.35929 0.36047 0.36177 0.36275 Eigenvalues --- 0.37545 0.41009 0.41963 0.42229 0.42379 Eigenvalues --- 0.43376 0.44983 0.45501 0.45895 0.46156 Eigenvalues --- 0.46585 0.46842 0.47355 0.47502 0.47802 Eigenvalues --- 0.49295 0.49425 0.49941 0.50333 0.52527 Eigenvalues --- 0.53134 0.54079 0.55310 0.56648 0.61441 Eigenvalues --- 0.63532 0.67111 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.62340090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53472427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.253112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632387 2.627218 2 9 0 -3.562712 -1.019380 1.751034 3 9 0 -6.953513 -0.906457 -1.481372 4 8 0 -0.769920 0.276113 -1.203131 5 7 0 -2.139441 1.986227 0.764301 6 7 0 1.556493 -1.068167 0.257568 7 7 0 -1.855708 2.696808 -0.348960 8 7 0 -3.727001 3.486216 0.631589 9 7 0 8.614118 0.926885 -1.746291 10 6 0 -1.497959 -0.215967 -0.101470 11 6 0 -0.872973 -1.582255 0.305331 12 6 0 -1.382465 0.793794 1.068535 13 6 0 -2.971775 -0.418666 -0.466348 14 6 0 -0.802248 -2.536030 -0.888543 15 6 0 0.489479 -1.405538 0.914394 16 6 0 -3.934363 -0.804108 0.467469 17 6 0 -3.417757 -0.207630 -1.772130 18 6 0 2.656130 -0.963923 1.077846 19 6 0 -5.274465 -0.974708 0.158365 20 6 0 -4.752265 -0.367611 -2.134337 21 6 0 -3.261626 2.458905 1.325441 22 6 0 2.412124 -1.233197 2.402277 23 6 0 -5.660253 -0.748763 -1.156394 24 6 0 3.943306 -0.572075 0.491433 25 6 0 -2.836568 3.584766 -0.383158 26 6 0 5.139770 -0.644789 1.221747 27 6 0 3.983317 -0.109672 -0.833240 28 6 0 6.342745 -0.258807 0.652445 29 6 0 5.180895 0.277468 -1.414416 30 6 0 6.368256 0.205845 -0.671534 31 6 0 7.606029 0.603064 -1.263867 32 1 0 -1.530805 -2.008694 1.069486 33 1 0 -0.332050 1.063927 1.199477 34 1 0 -1.766355 0.383449 2.001118 35 1 0 -0.133951 -2.135076 -1.652017 36 1 0 -1.794050 -2.674809 -1.326881 37 1 0 -0.424297 -3.510986 -0.570029 38 1 0 -0.985775 1.225699 -1.277577 39 1 0 -2.686401 0.084251 -2.517598 40 1 0 -5.988678 -1.270768 0.917968 41 1 0 -5.088647 -0.201835 -3.152050 42 1 0 -3.687824 2.036053 2.224113 43 1 0 3.095440 -1.208819 3.239824 44 1 0 -2.900907 4.328214 -1.165577 45 1 0 5.137322 -1.016808 2.241267 46 1 0 3.057940 -0.056469 -1.396666 47 1 0 7.264301 -0.319397 1.222340 48 1 0 5.204623 0.636930 -2.438224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545428 4.266741 6.301802 0.000000 5 N 4.998354 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332831 8.687362 3.058256 4.821414 7 N 5.869606 4.597161 6.344564 2.787168 1.350844 8 N 7.094668 4.645487 5.845559 4.734478 2.188133 9 N 9.345172 12.817738 15.677450 9.422245 11.093435 10 C 3.815714 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593722 2.916656 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826797 14 C 3.952747 4.109472 6.391010 2.829870 4.997078 15 C 1.749150 4.155639 7.834979 2.982943 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588952 18 C 2.536709 6.255419 9.944754 4.298647 5.639078 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884162 3.517136 5.730086 4.167355 1.340747 22 C 1.712500 6.014026 10.144192 5.040078 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079909 6.604482 25 C 7.016494 5.126424 6.190831 3.986298 2.087577 26 C 4.702662 8.726606 12.394467 6.453877 7.753606 27 C 4.966882 8.027988 10.984952 4.783191 6.665815 28 C 6.077045 9.995171 13.481954 7.370163 8.774974 29 C 6.285574 9.388959 12.192211 5.954565 7.826493 30 C 6.759458 10.295345 13.392631 7.158288 8.809784 31 C 8.183989 11.681727 14.639201 8.382548 10.049915 32 H 2.797387 2.360487 6.093239 3.311205 4.052526 33 H 3.241239 3.883499 7.410340 2.566107 2.075254 34 H 3.293704 2.292896 6.379514 3.357322 2.058593 35 H 4.400839 4.958017 6.931453 2.533731 5.181285 36 H 4.822369 3.916909 5.456280 3.126036 5.120312 37 H 3.893452 4.630884 7.088355 3.855178 5.911134 38 H 5.144999 4.566560 6.340466 0.976652 2.465484 39 H 6.427120 4.495236 4.501501 2.331852 3.832432 40 H 6.973148 2.577306 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368727 42 H 5.781127 3.094370 5.749235 4.832965 2.128620 43 H 2.449357 6.825201 11.106870 6.073375 6.613661 44 H 7.958102 6.127101 6.627603 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959241 8.009428 46 H 4.893487 7.393798 10.047828 3.847153 5.987918 47 H 6.780615 10.862491 14.484506 8.413456 9.693094 48 H 7.109491 9.856948 12.293001 6.111531 8.124780 6 7 8 9 10 6 N 0.000000 7 N 5.117229 0.000000 8 N 6.985529 2.255300 0.000000 9 N 7.603009 10.709921 12.826056 0.000000 10 C 3.191368 2.945079 4.383168 10.308523 0.000000 11 C 2.483722 4.438947 5.825918 10.025459 1.556547 12 C 3.572400 2.419651 3.596792 10.386175 1.549796 13 C 4.631535 3.311429 4.126008 11.733783 1.531782 14 C 3.005304 5.365028 6.865307 10.069531 2.546801 15 C 1.297598 4.891340 6.464359 8.861670 2.529222 16 C 5.501207 4.152562 4.298466 12.859293 2.570149 17 C 5.440898 3.591820 4.417917 12.085272 2.544956 18 C 1.375835 5.982759 7.794052 6.859192 4.382543 19 C 6.832318 5.042352 4.745359 14.146961 3.860726 20 C 6.783246 4.579114 4.853195 13.434526 3.840059 21 C 6.065877 2.199277 1.324150 12.361873 3.507354 22 C 2.314976 6.420953 7.943366 7.767966 4.753131 23 C 7.360892 5.196005 4.986923 14.384486 4.326827 24 C 2.449016 6.709726 8.678882 5.391732 5.485045 25 C 6.431120 1.323528 1.353623 11.833878 4.039405 26 C 3.734804 7.910126 9.799649 4.832235 6.781905 27 C 2.828082 6.496543 8.632794 4.832435 5.530928 28 C 4.870235 8.772291 10.743622 3.509834 7.876982 29 C 4.212191 7.516793 9.686734 3.509829 6.824544 30 C 5.063536 8.598984 10.694540 2.592084 7.898116 31 C 6.457915 9.733719 11.846641 1.163544 9.214368 32 H 3.327944 4.925373 5.933724 10.930036 2.141516 33 H 2.999936 2.717626 4.209000 9.419673 2.165626 34 H 4.023490 3.298860 3.917513 11.049552 2.202773 35 H 2.764492 5.292401 7.051510 9.268938 2.819166 36 H 4.039544 5.460257 6.747603 11.021708 2.763189 37 H 3.252047 6.374521 7.830235 10.137615 3.497063 38 H 3.752549 1.945064 4.033506 9.615972 1.929756 39 H 5.199208 3.495497 4.751168 11.358110 2.709281 40 H 7.576727 5.867556 5.275045 15.005652 4.724238 41 H 7.518904 5.168301 5.456347 13.820851 4.711611 42 H 6.403620 3.227065 2.154215 12.974288 3.908380 43 H 3.358867 7.255836 8.682854 7.738112 5.766222 44 H 7.142457 2.102567 2.149697 12.020901 4.873414 45 H 4.093902 8.330828 10.071967 5.636193 7.082141 46 H 2.452421 5.729063 7.918325 5.653347 4.739113 47 H 5.836995 9.733501 11.646476 3.491131 8.862300 48 H 4.845978 7.645679 9.864892 3.491060 7.149298 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827331 4.486851 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404532 5.861327 4.277685 2.217232 19 C 4.445654 4.370775 2.449864 4.851234 5.829257 20 C 4.740912 4.791952 2.440275 4.675113 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401265 22 C 3.912913 4.504050 6.154578 4.781115 2.437224 23 C 5.074386 5.062535 2.795182 5.183269 6.522171 24 C 4.924596 5.528335 6.982780 5.318058 3.578056 25 C 5.570263 3.465740 4.006578 6.469777 6.135908 26 C 6.154002 6.680759 8.288423 6.583137 4.722120 27 C 5.200808 5.764079 6.971613 5.365809 4.115872 28 C 7.344289 7.807686 9.382831 7.655802 5.970287 29 C 6.562425 7.036287 8.237078 6.632520 5.501387 30 C 7.522431 7.965375 9.363134 7.679915 6.298551 31 C 8.895588 9.288138 10.656918 8.982979 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745508 1.088790 2.860911 4.219360 3.077373 35 H 2.164018 4.187896 3.522089 1.090998 2.739956 36 H 2.169371 4.235402 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007847 1.093086 2.733388 38 H 3.225357 2.418294 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615208 4.907571 40 H 5.161665 5.049979 3.426969 5.635905 6.479559 41 H 5.624139 5.704419 3.426537 5.380069 7.007164 42 H 4.969634 2.862385 3.711732 6.238519 5.568641 43 H 4.949647 5.364381 7.153401 5.830684 3.498193 44 H 6.419480 4.448488 4.798626 7.183242 6.978316 45 H 6.339656 6.867402 8.570088 6.883476 4.849140 46 H 4.547186 5.149501 6.111803 4.616001 3.709175 47 H 8.285587 8.719484 10.374910 8.627775 6.868242 48 H 7.027735 7.464027 8.476795 6.967904 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440340 4.090199 6.840826 4.147684 4.709699 22 C 6.648721 7.243271 1.373378 8.011592 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881122 7.709851 1.467735 9.232571 9.085672 25 C 4.603361 4.080354 7.279756 5.198596 4.728405 26 C 9.106821 9.076656 2.508191 10.473582 10.449521 27 C 8.053802 7.461033 2.478592 9.350834 8.835710 28 C 10.293226 10.057265 3.777470 11.649729 11.440159 29 C 9.370124 8.619751 3.758571 10.646884 9.980084 30 C 10.414474 9.856385 4.267149 11.731811 11.230967 31 C 11.754076 11.065235 5.695662 13.054472 12.426881 32 H 2.755094 3.857357 4.315326 3.989268 4.830677 33 H 4.123354 4.468657 3.613335 5.446780 5.718560 34 H 2.909059 4.160997 4.714469 4.188934 5.155748 35 H 4.550475 3.809574 4.075329 5.572147 4.968439 36 H 3.361571 2.986913 5.339845 4.148445 3.837472 37 H 4.552379 4.617143 4.323431 5.521539 5.573076 38 H 3.982395 2.865929 4.858594 5.029571 4.178412 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348595 4.590969 7.110523 3.981133 5.089864 43 H 7.567554 8.279118 2.219711 8.922192 9.548598 44 H 5.484122 4.605314 7.995018 5.958824 5.139727 45 H 9.245922 9.484277 2.740923 10.618172 10.833804 46 H 7.275044 6.488334 2.666108 8.525859 7.851132 47 H 11.234538 11.094400 4.655269 12.600878 12.476677 48 H 9.697459 8.689212 4.628206 10.915629 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711905 8.835275 0.000000 24 C 7.860882 2.536321 9.745507 0.000000 25 C 2.089868 7.649849 5.229777 8.000684 0.000000 26 C 8.956959 3.029840 11.059243 1.403627 9.169887 27 C 7.984152 3.768226 9.670124 1.403630 7.769316 28 C 10.004140 4.411477 12.148411 2.425153 10.005264 29 C 9.140112 4.951298 10.892668 2.426028 8.733924 30 C 10.089540 5.212498 12.076066 2.799648 9.809641 31 C 11.324954 6.617335 13.335412 4.228188 10.895597 32 H 4.797989 4.233724 4.857397 5.688929 5.924694 33 H 3.247191 3.775447 6.101289 4.632116 3.889984 34 H 2.645731 4.498239 5.139477 5.982675 4.132621 35 H 6.304940 4.871672 5.719048 4.864297 6.452189 36 H 5.961847 5.803168 4.322759 6.375344 6.415586 37 H 6.876252 4.697681 5.948860 5.370276 7.496911 38 H 3.670966 5.579714 5.075818 5.536898 3.128996 39 H 4.553989 7.206649 3.374994 7.310133 4.102681 40 H 4.638244 8.531006 2.164101 9.965662 5.933375 41 H 5.519553 9.390198 2.146743 9.746190 5.203553 42 H 1.080768 6.923085 4.803488 8.248555 3.149764 43 H 7.584811 1.081203 9.808188 2.945840 8.443529 44 H 3.135220 8.478630 5.778388 8.579147 1.081219 45 H 9.135735 2.738513 11.322702 2.164574 9.573141 46 H 7.326247 4.029111 8.748937 2.148172 7.002216 47 H 10.886906 5.076505 13.148643 3.409850 10.947496 48 H 9.442571 5.892867 11.027636 3.411086 8.807599 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810286 6.134508 8.076435 7.512871 8.386328 33 H 5.732453 4.912399 6.826547 6.151709 7.009357 34 H 7.025614 6.429267 8.245538 7.742182 8.564257 35 H 6.188022 4.660961 7.125905 5.841611 6.979968 36 H 7.661223 6.340471 8.715631 7.574527 8.680488 37 H 6.510330 5.573624 7.606837 6.817885 7.743637 38 H 6.875147 5.164545 7.722431 6.240648 7.449105 39 H 8.704203 6.881846 9.575611 7.946614 9.241728 40 H 11.150179 10.190955 12.375724 11.515052 12.545944 41 H 11.133140 9.364075 12.047993 10.426533 11.729440 42 H 9.279982 8.532171 10.409075 9.746061 10.623520 43 H 2.927465 4.311183 4.259348 5.312262 5.292572 44 H 9.751028 8.197427 10.478123 9.043560 10.156543 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324275 3.300744 0.000000 34 H 9.927232 2.577939 1.778457 0.000000 35 H 8.219208 3.061658 4.289975 4.727907 0.000000 36 H 9.955396 2.501116 4.743214 4.519877 1.775655 37 H 9.049473 2.483797 4.906067 4.855773 1.774296 38 H 8.614346 4.033245 2.566968 3.473978 3.487208 39 H 10.381480 4.310800 4.507703 4.621125 3.491367 40 H 13.895601 4.521076 6.125969 4.662367 6.452106 41 H 12.859545 5.808988 6.569867 6.159165 5.525986 42 H 11.906745 4.727142 3.640897 2.544184 6.712132 43 H 6.626581 5.172263 4.590869 5.263721 5.934394 44 H 11.148188 6.857776 4.779966 5.184239 7.047466 45 H 4.583063 6.842575 5.943805 7.048344 6.647895 46 H 4.597579 5.563243 4.414440 5.917118 3.817589 47 H 2.673750 8.957174 7.721311 9.091382 8.142036 48 H 2.673390 8.041726 6.638520 8.268406 6.066508 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134727 4.672887 2.394302 0.000000 40 H 4.960402 6.180214 6.006813 4.954214 0.000000 41 H 4.505687 6.274828 4.731285 2.501032 4.303223 42 H 6.195818 7.016230 4.496618 5.224577 4.234974 43 H 6.849163 5.674813 6.556684 8.261333 9.376356 44 H 7.091790 8.242653 3.647721 4.459281 6.724886 45 H 7.970230 6.712371 7.409685 9.223328 11.207297 46 H 5.513836 4.974233 4.243792 5.854378 9.416653 47 H 9.700526 8.515478 8.757891 10.637976 13.290568 48 H 7.822028 7.237410 6.325724 7.910753 11.840327 41 42 43 44 45 41 H 0.000000 42 H 5.989455 0.000000 43 H 10.433089 7.587723 0.000000 44 H 5.408661 4.166922 9.274830 0.000000 45 H 11.589758 9.338280 2.281067 10.236649 0.000000 46 H 8.334830 7.936878 4.777694 7.401804 4.298911 47 H 13.105130 11.247255 4.716006 11.429518 2.459397 48 H 10.352028 10.137581 6.332115 8.996934 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359797085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0817227885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3344 2804. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001273 -0.000001728 -0.000001318 2 9 0.000000875 -0.000001241 0.000001092 3 9 -0.000000544 0.000000894 0.000002756 4 8 -0.000000561 0.000000749 0.000000722 5 7 0.000000461 -0.000000564 0.000002215 6 7 0.000000052 -0.000000174 -0.000001405 7 7 -0.000000237 0.000000181 0.000002704 8 7 0.000000204 -0.000000592 0.000004132 9 7 -0.000000769 0.000001261 -0.000003472 10 6 0.000000047 0.000000144 0.000000441 11 6 0.000000179 -0.000000283 -0.000000565 12 6 0.000000470 -0.000000710 0.000001268 13 6 -0.000000215 0.000000224 0.000001249 14 6 -0.000000380 0.000000596 -0.000001316 15 6 0.000000475 -0.000000622 -0.000001264 16 6 0.000000176 -0.000000349 0.000001260 17 6 -0.000000883 0.000001103 0.000001440 18 6 0.000000586 -0.000000707 -0.000001845 19 6 0.000000192 -0.000000191 0.000001947 20 6 -0.000000914 0.000001364 0.000002052 21 6 0.000000464 -0.000000796 0.000003269 22 6 0.000001160 -0.000001570 -0.000001973 23 6 -0.000000751 0.000000652 0.000002143 24 6 0.000000229 -0.000000282 -0.000002186 25 6 -0.000000079 0.000000206 0.000003761 26 6 0.000000598 -0.000000748 -0.000002790 27 6 -0.000000338 0.000000584 -0.000002036 28 6 0.000000367 -0.000000347 -0.000003146 29 6 -0.000000677 0.000000972 -0.000002238 30 6 -0.000000264 0.000000534 -0.000002897 31 6 -0.000000746 0.000000863 -0.000003076 32 1 0.000000554 -0.000000751 -0.000000601 33 1 0.000000561 -0.000000820 0.000000893 34 1 0.000000978 -0.000001352 0.000001116 35 1 -0.000000749 0.000001066 -0.000001318 36 1 -0.000000584 0.000000855 -0.000000880 37 1 -0.000000226 0.000000366 -0.000002081 38 1 -0.000000626 0.000000814 0.000001281 39 1 -0.000001184 0.000001619 0.000001357 40 1 0.000000437 -0.000000700 0.000002009 41 1 -0.000001491 0.000002011 0.000002296 42 1 0.000001056 -0.000001559 0.000003121 43 1 0.000001543 -0.000002139 -0.000002216 44 1 -0.000000596 0.000000715 0.000004267 45 1 0.000001096 -0.000001408 -0.000003095 46 1 -0.000000651 0.000000937 -0.000001440 47 1 0.000000583 -0.000000731 -0.000003622 48 1 -0.000001152 0.000001654 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004267 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000031 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= -1.64D-11 DEPred=-3.25D-11 R= 5.03D-01 Trust test= 5.03D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00200 0.00320 0.00370 0.00606 Eigenvalues --- 0.00668 0.01016 0.01234 0.01505 0.01553 Eigenvalues --- 0.01820 0.01904 0.01945 0.02045 0.02065 Eigenvalues --- 0.02123 0.02130 0.02165 0.02173 0.02177 Eigenvalues --- 0.02188 0.02197 0.02200 0.02222 0.02231 Eigenvalues --- 0.02245 0.02257 0.02272 0.02332 0.02448 Eigenvalues --- 0.02482 0.02511 0.02750 0.03554 0.04071 Eigenvalues --- 0.04950 0.05175 0.05419 0.05617 0.05671 Eigenvalues --- 0.05684 0.05955 0.06626 0.06711 0.07046 Eigenvalues --- 0.07880 0.08510 0.08814 0.09234 0.12704 Eigenvalues --- 0.14193 0.14844 0.15556 0.15967 0.15978 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16015 Eigenvalues --- 0.16045 0.16092 0.16166 0.16388 0.17293 Eigenvalues --- 0.17959 0.19834 0.21185 0.22066 0.22226 Eigenvalues --- 0.22493 0.22775 0.23252 0.23928 0.24222 Eigenvalues --- 0.24634 0.24793 0.24986 0.25038 0.25204 Eigenvalues --- 0.25412 0.25845 0.26022 0.26535 0.27923 Eigenvalues --- 0.28597 0.29136 0.30833 0.32188 0.32377 Eigenvalues --- 0.33146 0.33725 0.34251 0.34453 0.34472 Eigenvalues --- 0.34629 0.34664 0.34918 0.35196 0.35340 Eigenvalues --- 0.35369 0.35430 0.35486 0.35564 0.35595 Eigenvalues --- 0.35733 0.35921 0.36059 0.36187 0.36290 Eigenvalues --- 0.37593 0.41118 0.42018 0.42361 0.42661 Eigenvalues --- 0.43383 0.44853 0.45489 0.45907 0.46170 Eigenvalues --- 0.46585 0.46786 0.47358 0.47493 0.47793 Eigenvalues --- 0.49416 0.49458 0.49933 0.50419 0.52532 Eigenvalues --- 0.53237 0.54154 0.55535 0.56712 0.61461 Eigenvalues --- 0.63468 0.67314 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.88502065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63540 0.36460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 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-0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 -0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.127263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632372 2.627218 2 9 0 -3.562716 -1.019391 1.751027 3 9 0 -6.953506 -0.906462 -1.481389 4 8 0 -0.769919 0.276130 -1.203120 5 7 0 -2.139454 1.986225 0.764317 6 7 0 1.556496 -1.068164 0.257567 7 7 0 -1.855721 2.696815 -0.348939 8 7 0 -3.727021 3.486208 0.631609 9 7 0 8.614127 0.926851 -1.746305 10 6 0 -1.497960 -0.215959 -0.101465 11 6 0 -0.872971 -1.582249 0.305329 12 6 0 -1.382473 0.793795 1.068546 13 6 0 -2.971773 -0.418662 -0.466349 14 6 0 -0.802243 -2.536017 -0.888550 15 6 0 0.489481 -1.405531 0.914393 16 6 0 -3.934363 -0.804112 0.467462 17 6 0 -3.417753 -0.207620 -1.772131 18 6 0 2.656133 -0.963917 1.077845 19 6 0 -5.274464 -0.974716 0.158353 20 6 0 -4.752259 -0.367604 -2.134344 21 6 0 -3.261643 2.458895 1.325456 22 6 0 2.412125 -1.233185 2.402277 23 6 0 -5.660248 -0.748765 -1.156406 24 6 0 3.943310 -0.572075 0.491431 25 6 0 -2.836585 3.584768 -0.383135 26 6 0 5.139769 -0.644755 1.221756 27 6 0 3.983328 -0.109713 -0.833257 28 6 0 6.342745 -0.258782 0.652451 29 6 0 5.180907 0.277418 -1.414436 30 6 0 6.368263 0.205828 -0.671542 31 6 0 7.606037 0.603038 -1.263878 32 1 0 -1.530801 -2.008693 1.069482 33 1 0 -0.332059 1.063931 1.199493 34 1 0 -1.766363 0.383442 2.001125 35 1 0 -0.133947 -2.135058 -1.652022 36 1 0 -1.794044 -2.674796 -1.326889 37 1 0 -0.424290 -3.510974 -0.570041 38 1 0 -0.985779 1.225715 -1.277563 39 1 0 -2.686395 0.084268 -2.517596 40 1 0 -5.988678 -1.270784 0.917952 41 1 0 -5.088638 -0.201823 -3.152057 42 1 0 -3.687842 2.036035 2.224125 43 1 0 3.095440 -1.208806 3.239825 44 1 0 -2.900926 4.328220 -1.165550 45 1 0 5.137317 -1.016740 2.241289 46 1 0 3.057955 -0.056536 -1.396691 47 1 0 7.264297 -0.319346 1.222356 48 1 0 5.204640 0.636847 -2.438255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545419 4.266741 6.301802 0.000000 5 N 4.998344 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332836 8.687362 3.058258 4.821425 7 N 5.869596 4.597160 6.344562 2.787168 1.350844 8 N 7.094659 4.645483 5.845555 4.734478 2.188133 9 N 9.345173 12.817749 15.677450 9.422251 11.093467 10 C 3.815709 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593713 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109469 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255424 9.944755 4.298645 5.639086 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884153 3.517134 5.730084 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040071 5.810713 23 C 7.506173 3.595282 1.342758 4.996791 4.854415 24 C 3.975696 7.624113 11.079009 5.079910 6.604498 25 C 7.016483 5.126422 6.190828 3.986298 2.087577 26 C 4.702662 8.726610 12.394466 6.453872 7.753605 27 C 4.966883 8.028002 10.984954 4.783202 6.665857 28 C 6.077045 9.995176 13.481953 7.370160 8.774980 29 C 6.285576 9.388973 12.192212 5.954577 7.826536 30 C 6.759459 10.295355 13.392631 7.158292 8.809810 31 C 8.183990 11.681737 14.639202 8.382554 10.049945 32 H 2.797388 2.360487 6.093241 3.311205 4.052525 33 H 3.241227 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292897 6.379515 3.357321 2.058593 35 H 4.400843 4.958015 6.931447 2.533732 5.181287 36 H 4.822374 3.916904 5.456274 3.126038 5.120310 37 H 3.893461 4.630881 7.088350 3.855179 5.911133 38 H 5.144990 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832432 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781119 3.094367 5.749234 4.832964 2.128620 43 H 2.449357 6.825206 11.106871 6.073367 6.613658 44 H 7.958092 6.127098 6.627598 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959231 8.009409 46 H 4.893489 7.393816 10.047831 3.847175 5.987979 47 H 6.780615 10.862494 14.484505 8.413450 9.693090 48 H 7.109492 9.856965 12.293003 6.111549 8.124839 6 7 8 9 10 6 N 0.000000 7 N 5.117240 0.000000 8 N 6.985540 2.255300 0.000000 9 N 7.603009 10.709955 12.826096 0.000000 10 C 3.191373 2.945079 4.383167 10.308531 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572411 2.419651 3.596792 10.386198 1.549796 13 C 4.631537 3.311427 4.126005 11.733788 1.531782 14 C 3.005300 5.365028 6.865304 10.069520 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152560 4.298463 12.859300 2.570149 17 C 5.440898 3.591818 4.417915 12.085273 2.544956 18 C 1.375836 5.982766 7.794061 6.859192 4.382544 19 C 6.832320 5.042349 4.745355 14.146966 3.860726 20 C 6.783245 4.579112 4.853192 13.434525 3.840059 21 C 6.065889 2.199277 1.324150 12.361909 3.507354 22 C 2.314976 6.420949 7.943365 7.767968 4.753128 23 C 7.360893 5.196003 4.986919 14.384487 4.326827 24 C 2.449016 6.709741 8.678900 5.391732 5.485049 25 C 6.431131 1.323528 1.353623 11.833917 4.039404 26 C 3.734806 7.910123 9.799648 4.832235 6.781904 27 C 2.828080 6.496588 8.632842 4.832435 5.530942 28 C 4.870237 8.772296 10.743629 3.509834 7.876984 29 C 4.212189 7.516841 9.686786 3.509829 6.824557 30 C 5.063536 8.599011 10.694571 2.592084 7.898123 31 C 6.457914 9.733750 11.846677 1.163544 9.214376 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999950 2.717626 4.209000 9.419701 2.165626 34 H 4.023500 3.298860 3.917513 11.049575 2.202773 35 H 2.764487 5.292403 7.051509 9.268925 2.819166 36 H 4.039541 5.460256 6.747598 11.021697 2.763188 37 H 3.252041 6.374521 7.830233 10.137597 3.497063 38 H 3.752555 1.945065 4.033507 9.615988 1.929756 39 H 5.199207 3.495496 4.751167 11.358109 2.709281 40 H 7.576729 5.867554 5.275041 15.005659 4.724238 41 H 7.518902 5.168300 5.456344 13.820847 4.711611 42 H 6.403631 3.227065 2.154215 12.974322 3.908379 43 H 3.358867 7.255832 8.682852 7.738116 5.766219 44 H 7.142467 2.102567 2.149697 12.020941 4.873413 45 H 4.093907 8.330807 10.071946 5.636192 7.082135 46 H 2.452415 5.729131 7.918392 5.653347 4.739133 47 H 5.836997 9.733495 11.646471 3.491131 8.862298 48 H 4.845975 7.645745 9.864963 3.491060 7.149316 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827328 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404540 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528348 6.982783 5.318053 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154004 6.680759 8.288422 6.583143 4.722121 27 C 5.200805 5.764113 6.971621 5.365789 4.115870 28 C 7.344291 7.807691 9.382831 7.655804 5.970289 29 C 6.562422 7.036320 8.237086 6.632500 5.501385 30 C 7.522430 7.965395 9.363139 7.679906 6.298551 31 C 8.895587 9.288160 10.656923 8.982968 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568644 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339661 6.867388 8.570084 6.883493 4.849143 46 H 4.547180 5.149549 6.111816 4.615968 3.709172 47 H 8.285589 8.719482 10.374908 8.627782 6.868244 48 H 7.027730 7.464071 8.476807 6.967876 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090198 6.840835 4.147682 4.709697 22 C 6.648723 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709850 1.467735 9.232574 9.085672 25 C 4.603358 4.080352 7.279763 5.198592 4.728402 26 C 9.106823 9.076653 2.508191 10.473583 10.449518 27 C 8.053812 7.461036 2.478592 9.350841 8.835712 28 C 10.293228 10.057263 3.777470 11.649731 11.440156 29 C 9.370133 8.619754 3.758572 10.646891 9.980085 30 C 10.414481 9.856385 4.267149 11.731815 11.230967 31 C 11.754083 11.065236 5.695662 13.054477 12.426880 32 H 2.755096 3.857359 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613345 5.446781 5.718559 34 H 2.909060 4.160998 4.714477 4.188935 5.155749 35 H 4.550472 3.809570 4.075327 5.572142 4.968434 36 H 3.361565 2.986910 5.339843 4.148438 3.837467 37 H 4.552376 4.617141 4.323428 5.521535 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590969 7.110533 3.981131 5.089863 43 H 7.567556 8.279116 2.219712 8.922194 9.548596 44 H 5.484119 4.605311 7.995025 5.958820 5.139724 45 H 9.245921 9.484273 2.740924 10.618172 10.833801 46 H 7.275057 6.488341 2.666108 8.525868 7.851136 47 H 11.234538 11.094396 4.655269 12.600879 12.476673 48 H 9.697471 8.689218 4.628206 10.915637 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835275 0.000000 24 C 7.860899 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229774 8.000700 0.000000 26 C 8.956959 3.029839 11.059243 1.403627 9.169884 27 C 7.984196 3.768229 9.670128 1.403630 7.769364 28 C 10.004148 4.411477 12.148411 2.425153 10.005270 29 C 9.140159 4.951300 10.892671 2.426028 8.733976 30 C 10.089569 5.212499 12.076068 2.799649 9.809671 31 C 11.324987 6.617336 13.335414 4.228188 10.895632 32 H 4.797987 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632133 3.889984 34 H 2.645731 4.498240 5.139478 5.982689 4.132621 35 H 6.304940 4.871673 5.719043 4.864292 6.452189 36 H 5.961843 5.803170 4.322753 6.375340 6.415583 37 H 6.876250 4.697685 5.948855 5.370268 7.496910 38 H 3.670967 5.579709 5.075817 5.536904 3.128997 39 H 4.553989 7.206645 3.374994 7.310131 4.102680 40 H 4.638242 8.531010 2.164101 9.965667 5.933372 41 H 5.519552 9.390195 2.146743 9.746188 5.203551 42 H 1.080768 6.923086 4.803487 8.248572 3.149764 43 H 7.584810 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478627 5.778384 8.579163 1.081218 45 H 9.135716 2.738510 11.322701 2.164574 9.573118 46 H 7.326309 4.029114 8.748942 2.148171 7.002285 47 H 10.886903 5.076504 13.148642 3.409850 10.947490 48 H 9.442634 5.892870 11.027641 3.411086 8.807671 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732452 4.912441 6.826554 6.151750 7.009381 34 H 7.025615 6.429298 8.245545 7.742213 8.564277 35 H 6.188027 4.660938 7.125907 5.841589 6.979958 36 H 7.661228 6.340453 8.715632 7.574508 8.680479 37 H 6.510338 5.573594 7.606839 6.817855 7.743622 38 H 6.875142 5.164571 7.722431 6.240674 7.449117 39 H 8.704198 6.881847 9.575607 7.946616 9.241727 40 H 11.150181 10.190963 12.375728 11.515060 12.545950 41 H 11.133137 9.364074 12.047989 10.426531 11.729437 42 H 9.279983 8.532213 10.409083 9.746105 10.623548 43 H 2.927463 4.311189 4.259347 5.312267 5.292575 44 H 9.751024 8.197476 10.478128 9.043614 10.156575 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324302 3.300744 0.000000 34 H 9.927254 2.577938 1.778457 0.000000 35 H 8.219196 3.061658 4.289979 4.727908 0.000000 36 H 9.955385 2.501116 4.743215 4.519875 1.775655 37 H 9.049457 2.483797 4.906069 4.855773 1.774296 38 H 8.614361 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310801 4.507703 4.621126 3.491363 40 H 13.895607 4.521077 6.125969 4.662368 6.452102 41 H 12.859541 5.808990 6.569867 6.159166 5.525981 42 H 11.906777 4.727140 3.640897 2.544184 6.712131 43 H 6.626584 5.172264 4.590865 5.263721 5.934395 44 H 11.148225 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842580 5.943788 7.048332 6.647912 46 H 4.597579 5.563237 4.414501 5.917160 3.817550 47 H 2.673750 8.957177 7.721309 9.091381 8.142043 48 H 2.673390 8.041721 6.638573 8.268446 6.066476 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672885 2.394301 0.000000 40 H 4.960395 6.180210 6.006813 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195813 7.016227 4.496618 5.224577 4.234972 43 H 6.849164 5.674817 6.556678 8.261328 9.376360 44 H 7.091787 8.242652 3.647722 4.459280 6.724882 45 H 7.970245 6.712395 7.409671 9.223322 11.207298 46 H 5.513806 4.974186 4.243835 5.854384 9.416663 47 H 9.700533 8.515489 8.757885 10.637970 13.290570 48 H 7.822001 7.237368 6.325761 7.910757 11.840337 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433086 7.587723 0.000000 44 H 5.408658 4.166922 9.274825 0.000000 45 H 11.589755 9.338263 2.281058 10.236625 0.000000 46 H 8.334830 7.936935 4.777700 7.401876 4.298911 47 H 13.105125 11.247253 4.716004 11.429510 2.459396 48 H 10.352027 10.137640 6.332121 8.997011 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356602509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814033276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2400 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001308 -0.000001753 -0.000001374 2 9 0.000000846 -0.000001214 0.000001032 3 9 -0.000000736 0.000000875 0.000002701 4 8 -0.000000569 0.000000786 0.000000584 5 7 0.000000268 -0.000000508 0.000002370 6 7 0.000000189 -0.000000153 -0.000001438 7 7 -0.000000199 0.000000139 0.000002774 8 7 0.000000240 -0.000000462 0.000004131 9 7 -0.000000881 0.000001236 -0.000003410 10 6 -0.000000117 0.000000025 0.000000595 11 6 0.000000130 -0.000000215 -0.000000638 12 6 0.000000488 -0.000000702 0.000001201 13 6 -0.000000269 0.000000234 0.000001157 14 6 -0.000000388 0.000000566 -0.000001271 15 6 0.000000472 -0.000000618 -0.000001140 16 6 0.000000301 -0.000000346 0.000001250 17 6 -0.000000745 0.000001106 0.000001629 18 6 0.000000511 -0.000000707 -0.000001833 19 6 0.000000117 -0.000000184 0.000001895 20 6 -0.000000995 0.000001346 0.000001999 21 6 0.000000727 -0.000001022 0.000003194 22 6 0.000001154 -0.000001573 -0.000001948 23 6 -0.000000498 0.000000673 0.000002278 24 6 0.000000247 -0.000000296 -0.000002217 25 6 -0.000000202 0.000000233 0.000003673 26 6 0.000000576 -0.000000768 -0.000002840 27 6 -0.000000397 0.000000583 -0.000001905 28 6 0.000000310 -0.000000407 -0.000003065 29 6 -0.000000750 0.000000999 -0.000002289 30 6 -0.000000388 0.000000483 -0.000002799 31 6 -0.000000375 0.000000987 -0.000003283 32 1 0.000000554 -0.000000746 -0.000000574 33 1 0.000000568 -0.000000814 0.000000895 34 1 0.000000963 -0.000001356 0.000001107 35 1 -0.000000745 0.000001078 -0.000001321 36 1 -0.000000575 0.000000842 -0.000000890 37 1 -0.000000210 0.000000349 -0.000002097 38 1 -0.000000596 0.000000812 0.000001296 39 1 -0.000001195 0.000001617 0.000001346 40 1 0.000000457 -0.000000695 0.000002018 41 1 -0.000001488 0.000002011 0.000002287 42 1 0.000001040 -0.000001516 0.000003100 43 1 0.000001543 -0.000002122 -0.000002251 44 1 -0.000000604 0.000000732 0.000004265 45 1 0.000001090 -0.000001442 -0.000003085 46 1 -0.000000648 0.000000960 -0.000001457 47 1 0.000000611 -0.000000740 -0.000003628 48 1 -0.000001142 0.000001685 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000026 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -1.55D-11 DEPred=-1.13D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00236 0.00303 0.00338 0.00614 Eigenvalues --- 0.00665 0.01010 0.01252 0.01510 0.01552 Eigenvalues --- 0.01818 0.01905 0.01947 0.02047 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02176 0.02178 Eigenvalues --- 0.02187 0.02197 0.02201 0.02222 0.02232 Eigenvalues --- 0.02245 0.02258 0.02272 0.02336 0.02447 Eigenvalues --- 0.02476 0.02512 0.02758 0.03609 0.04060 Eigenvalues --- 0.04947 0.05116 0.05435 0.05615 0.05670 Eigenvalues --- 0.05682 0.05959 0.06611 0.06706 0.07031 Eigenvalues --- 0.07860 0.08526 0.08836 0.09234 0.12645 Eigenvalues --- 0.13994 0.14823 0.15562 0.15963 0.15981 Eigenvalues --- 0.16000 0.16004 0.16009 0.16012 0.16022 Eigenvalues --- 0.16041 0.16093 0.16169 0.16385 0.17308 Eigenvalues --- 0.17960 0.19739 0.21351 0.22044 0.22175 Eigenvalues --- 0.22500 0.22770 0.23061 0.23855 0.24199 Eigenvalues --- 0.24573 0.24799 0.24986 0.25038 0.25238 Eigenvalues --- 0.25414 0.25845 0.26026 0.26509 0.27908 Eigenvalues --- 0.28480 0.29171 0.30805 0.32244 0.32375 Eigenvalues --- 0.33104 0.33743 0.34224 0.34452 0.34471 Eigenvalues --- 0.34630 0.34661 0.34931 0.35157 0.35342 Eigenvalues --- 0.35369 0.35427 0.35490 0.35562 0.35621 Eigenvalues --- 0.35745 0.35932 0.36042 0.36181 0.36283 Eigenvalues --- 0.37606 0.40994 0.41922 0.42279 0.42385 Eigenvalues --- 0.43379 0.44979 0.45443 0.45848 0.46232 Eigenvalues --- 0.46592 0.46799 0.47375 0.47522 0.47794 Eigenvalues --- 0.49333 0.49454 0.50020 0.50264 0.52538 Eigenvalues --- 0.53164 0.54074 0.55361 0.56667 0.61432 Eigenvalues --- 0.63531 0.67124 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-8.45165540D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63301758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 -0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 -0.00000 -0.00000 -1.01153 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0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.019467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632383 2.627219 2 9 0 -3.562713 -1.019379 1.751034 3 9 0 -6.953511 -0.906462 -1.481375 4 8 0 -0.769920 0.276116 -1.203129 5 7 0 -2.139444 1.986227 0.764302 6 7 0 1.556494 -1.068166 0.257569 7 7 0 -1.855711 2.696809 -0.348959 8 7 0 -3.727004 3.486216 0.631590 9 7 0 8.614119 0.926879 -1.746293 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872973 -1.582254 0.305332 12 6 0 -1.382466 0.793796 1.068536 13 6 0 -2.971774 -0.418666 -0.466348 14 6 0 -0.802248 -2.536028 -0.888543 15 6 0 0.489479 -1.405535 0.914395 16 6 0 -3.934363 -0.804108 0.467468 17 6 0 -3.417756 -0.207631 -1.772130 18 6 0 2.656131 -0.963922 1.077846 19 6 0 -5.274465 -0.974710 0.158364 20 6 0 -4.752264 -0.367614 -2.134338 21 6 0 -3.261629 2.458905 1.325442 22 6 0 2.412124 -1.233195 2.402277 23 6 0 -5.660252 -0.748766 -1.156396 24 6 0 3.943307 -0.572075 0.491433 25 6 0 -2.836571 3.584767 -0.383157 26 6 0 5.139771 -0.644792 1.221746 27 6 0 3.983317 -0.109669 -0.833239 28 6 0 6.342746 -0.258812 0.652443 29 6 0 5.180895 0.277469 -1.414416 30 6 0 6.368257 0.205843 -0.671535 31 6 0 7.606031 0.603060 -1.263868 32 1 0 -1.530804 -2.008693 1.069487 33 1 0 -0.332052 1.063929 1.199479 34 1 0 -1.766356 0.383450 2.001119 35 1 0 -0.133950 -2.135074 -1.652016 36 1 0 -1.794049 -2.674807 -1.326881 37 1 0 -0.424297 -3.510984 -0.570028 38 1 0 -0.985776 1.225701 -1.277576 39 1 0 -2.686400 0.084250 -2.517598 40 1 0 -5.988678 -1.270771 0.917967 41 1 0 -5.088645 -0.201839 -3.152052 42 1 0 -3.687827 2.036052 2.224113 43 1 0 3.095440 -1.208816 3.239825 44 1 0 -2.900910 4.328214 -1.165576 45 1 0 5.137324 -1.016814 2.241265 46 1 0 3.057940 -0.056464 -1.396664 47 1 0 7.264303 -0.319405 1.222337 48 1 0 5.204624 0.636933 -2.438223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545427 4.266741 6.301802 0.000000 5 N 4.998354 3.468863 6.048633 2.944632 0.000000 6 N 2.562168 5.332832 8.687362 3.058257 4.821416 7 N 5.869606 4.597160 6.344565 2.787168 1.350844 8 N 7.094668 4.645486 5.845561 4.734478 2.188133 9 N 9.345172 12.817740 15.677450 9.422246 11.093441 10 C 3.815714 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593722 2.916656 6.358417 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109472 6.391008 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737843 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298647 5.639080 19 C 6.554955 2.338523 2.347892 4.869204 4.354615 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884161 3.517136 5.730088 4.167355 1.340747 22 C 1.712500 6.014027 10.144192 5.040078 5.810715 23 C 7.506173 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624107 11.079009 5.079910 6.604485 25 C 7.016493 5.126423 6.190833 3.986298 2.087577 26 C 4.702662 8.726608 12.394467 6.453878 7.753611 27 C 4.966882 8.027989 10.984952 4.783191 6.665817 28 C 6.077045 9.995173 13.481954 7.370164 8.774979 29 C 6.285574 9.388960 12.192211 5.954566 7.826495 30 C 6.759458 10.295347 13.392631 7.158289 8.809788 31 C 8.183989 11.681729 14.639202 8.382550 10.049920 32 H 2.797387 2.360487 6.093239 3.311205 4.052526 33 H 3.241239 3.883499 7.410341 2.566107 2.075254 34 H 3.293703 2.292896 6.379515 3.357321 2.058593 35 H 4.400839 4.958018 6.931451 2.533731 5.181286 36 H 4.822370 3.916909 5.456278 3.126035 5.120311 37 H 3.893453 4.630883 7.088351 3.855178 5.911134 38 H 5.144998 4.566559 6.340466 0.976652 2.465484 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973148 2.577306 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781127 3.094369 5.749237 4.832964 2.128620 43 H 2.449357 6.825203 11.106870 6.073374 6.613662 44 H 7.958102 6.127100 6.627605 4.578431 3.128764 45 H 4.435178 8.713838 12.651424 6.959242 8.009434 46 H 4.893487 7.393799 10.047827 3.847152 5.987918 47 H 6.780615 10.862493 14.484507 8.413458 9.693100 48 H 7.109491 9.856949 12.293001 6.111532 8.124782 6 7 8 9 10 6 N 0.000000 7 N 5.117231 0.000000 8 N 6.985531 2.255300 0.000000 9 N 7.603009 10.709927 12.826062 0.000000 10 C 3.191369 2.945079 4.383168 10.308524 0.000000 11 C 2.483722 4.438946 5.825918 10.025459 1.556547 12 C 3.572402 2.419651 3.596792 10.386178 1.549796 13 C 4.631535 3.311429 4.126008 11.733784 1.531782 14 C 3.005304 5.365028 6.865306 10.069530 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152561 4.298466 12.859295 2.570149 17 C 5.440897 3.591821 4.417919 12.085273 2.544956 18 C 1.375835 5.982761 7.794055 6.859192 4.382543 19 C 6.832318 5.042352 4.745360 14.146962 3.860726 20 C 6.783245 4.579115 4.853197 13.434526 3.840059 21 C 6.065879 2.199277 1.324150 12.361879 3.507354 22 C 2.314976 6.420953 7.943367 7.767966 4.753131 23 C 7.360892 5.196006 4.986924 14.384486 4.326827 24 C 2.449016 6.709729 8.678885 5.391732 5.485046 25 C 6.431122 1.323528 1.353623 11.833884 4.039405 26 C 3.734804 7.910131 9.799654 4.832235 6.781906 27 C 2.828082 6.496545 8.632797 4.832435 5.530929 28 C 4.870235 8.772297 10.743628 3.509834 7.876984 29 C 4.212191 7.516796 9.686737 3.509830 6.824544 30 C 5.063536 8.598989 10.694545 2.592084 7.898117 31 C 6.457915 9.733724 11.846646 1.163544 9.214370 32 H 3.327944 4.925373 5.933724 10.930036 2.141516 33 H 2.999938 2.717626 4.208999 9.419678 2.165626 34 H 4.023492 3.298860 3.917513 11.049555 2.202773 35 H 2.764491 5.292402 7.051511 9.268936 2.819166 36 H 4.039543 5.460256 6.747602 11.021707 2.763188 37 H 3.252047 6.374521 7.830235 10.137614 3.497063 38 H 3.752550 1.945064 4.033506 9.615976 1.929756 39 H 5.199208 3.495498 4.751170 11.358110 2.709281 40 H 7.576727 5.867556 5.275045 15.005654 4.724238 41 H 7.518903 5.168303 5.456350 13.820851 4.711611 42 H 6.403622 3.227065 2.154215 12.974293 3.908380 43 H 3.358867 7.255837 8.682855 7.738112 5.766222 44 H 7.142458 2.102567 2.149697 12.020907 4.873414 45 H 4.093902 8.330833 10.071974 5.636193 7.082143 46 H 2.452421 5.729063 7.918325 5.653347 4.739113 47 H 5.836995 9.733507 11.646483 3.491131 8.862302 48 H 4.845979 7.645681 9.864895 3.491060 7.149299 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827331 4.486851 17 C 3.561089 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445654 4.370776 2.449864 4.851232 5.829257 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401266 22 C 3.912913 4.504051 6.154578 4.781115 2.437224 23 C 5.074385 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528337 6.982781 5.318057 3.578056 25 C 5.570263 3.465740 4.006579 6.469777 6.135908 26 C 6.154002 6.680763 8.288424 6.583136 4.722120 27 C 5.200808 5.764081 6.971613 5.365809 4.115872 28 C 7.344289 7.807690 9.382832 7.655801 5.970287 29 C 6.562425 7.036289 8.237078 6.632519 5.501387 30 C 7.522431 7.965378 9.363135 7.679914 6.298551 31 C 8.895588 9.288141 10.656919 8.982978 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618099 34 H 2.745509 1.088790 2.860912 4.219360 3.077374 35 H 2.164018 4.187897 3.522089 1.090998 2.739956 36 H 2.169371 4.235402 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746289 3.881244 2.131195 3.615205 4.907570 40 H 5.161665 5.049979 3.426969 5.635904 6.479560 41 H 5.624138 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711732 6.238519 5.568642 43 H 4.949647 5.364382 7.153401 5.830684 3.498193 44 H 6.419480 4.448488 4.798626 7.183241 6.978317 45 H 6.339655 6.867406 8.570089 6.883474 4.849139 46 H 4.547186 5.149501 6.111803 4.616002 3.709175 47 H 8.285587 8.719489 10.374911 8.627773 6.868242 48 H 7.027735 7.464029 8.476796 6.967905 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440340 4.090200 6.840828 4.147685 4.709701 22 C 6.648722 7.243271 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232571 9.085672 25 C 4.603361 4.080356 7.279758 5.198596 4.728407 26 C 9.106823 9.076656 2.508191 10.473583 10.449521 27 C 8.053803 7.461032 2.478592 9.350834 8.835710 28 C 10.293227 10.057265 3.777470 11.649730 11.440159 29 C 9.370124 8.619750 3.758571 10.646884 9.980084 30 C 10.414475 9.856385 4.267149 11.731812 11.230967 31 C 11.754077 11.065235 5.695662 13.054473 12.426881 32 H 2.755094 3.857356 4.315326 3.989268 4.830677 33 H 4.123354 4.468657 3.613337 5.446781 5.718560 34 H 2.909060 4.160998 4.714470 4.188935 5.155749 35 H 4.550475 3.809573 4.075328 5.572146 4.968437 36 H 3.361569 2.986910 5.339844 4.148443 3.837468 37 H 4.552377 4.617141 4.323431 5.521537 5.573072 38 H 3.982394 2.865929 4.858595 5.029571 4.178412 39 H 3.355177 1.084344 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348595 4.590971 7.110525 3.981134 5.089866 43 H 7.567554 8.279118 2.219711 8.922193 9.548597 44 H 5.484121 4.605315 7.995020 5.958824 5.139729 45 H 9.245923 9.484277 2.740923 10.618173 10.833804 46 H 7.275044 6.488334 2.666108 8.525859 7.851132 47 H 11.234539 11.094400 4.655269 12.600879 12.476677 48 H 9.697459 8.689212 4.628206 10.915629 10.012046 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711907 8.835275 0.000000 24 C 7.860885 2.536321 9.745507 0.000000 25 C 2.089868 7.649850 5.229778 8.000687 0.000000 26 C 8.956965 3.029840 11.059243 1.403627 9.169892 27 C 7.984154 3.768226 9.670124 1.403630 7.769318 28 C 10.004146 4.411477 12.148412 2.425153 10.005270 29 C 9.140115 4.951298 10.892668 2.426028 8.733927 30 C 10.089544 5.212498 12.076067 2.799648 9.809646 31 C 11.324960 6.617335 13.335413 4.228188 10.895603 32 H 4.797989 4.233724 4.857397 5.688929 5.924694 33 H 3.247191 3.775448 6.101289 4.632119 3.889984 34 H 2.645731 4.498240 5.139478 5.982677 4.132622 35 H 6.304941 4.871671 5.719047 4.864295 6.452189 36 H 5.961846 5.803168 4.322757 6.375343 6.415585 37 H 6.876252 4.697682 5.948857 5.370275 7.496911 38 H 3.670967 5.579715 5.075818 5.536900 3.128996 39 H 4.553991 7.206649 3.374994 7.310133 4.102683 40 H 4.638245 8.531006 2.164101 9.965663 5.933376 41 H 5.519555 9.390197 2.146743 9.746190 5.203556 42 H 1.080768 6.923086 4.803490 8.248558 3.149764 43 H 7.584812 1.081203 9.808188 2.945840 8.443530 44 H 3.135220 8.478631 5.778389 8.579151 1.081219 45 H 9.135741 2.738514 11.322703 2.164574 9.573147 46 H 7.326247 4.029110 8.748936 2.148172 7.002216 47 H 10.886913 5.076505 13.148644 3.409850 10.947503 48 H 9.442573 5.892867 11.027636 3.411086 8.807601 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810285 6.134508 8.076435 7.512871 8.386328 33 H 5.732458 4.912401 6.826552 6.151711 7.009361 34 H 7.025617 6.429268 8.245542 7.742184 8.564260 35 H 6.188019 4.660960 7.125903 5.841610 6.979967 36 H 7.661222 6.340471 8.715629 7.574526 8.680487 37 H 6.510328 5.573624 7.606835 6.817885 7.743636 38 H 6.875150 5.164546 7.722435 6.240650 7.449107 39 H 8.704203 6.881845 9.575611 7.946614 9.241728 40 H 11.150180 10.190955 12.375726 11.515052 12.545945 41 H 11.133140 9.364074 12.047993 10.426532 11.729440 42 H 9.279987 8.532173 10.409080 9.746063 10.623524 43 H 2.927466 4.311183 4.259348 5.312262 5.292572 44 H 9.751033 8.197429 10.478129 9.043563 10.156548 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324279 3.300745 0.000000 34 H 9.927235 2.577939 1.778457 0.000000 35 H 8.219206 3.061658 4.289976 4.727907 0.000000 36 H 9.955394 2.501116 4.743214 4.519876 1.775655 37 H 9.049472 2.483797 4.906068 4.855773 1.774296 38 H 8.614349 4.033245 2.566968 3.473979 3.487209 39 H 10.381480 4.310799 4.507703 4.621126 3.491365 40 H 13.895602 4.521076 6.125969 4.662367 6.452106 41 H 12.859544 5.808988 6.569868 6.159166 5.525985 42 H 11.906750 4.727142 3.640897 2.544184 6.712132 43 H 6.626581 5.172263 4.590870 5.263722 5.934393 44 H 11.148194 6.857776 4.779966 5.184239 7.047467 45 H 4.583063 6.842574 5.943810 7.048348 6.647893 46 H 4.597579 5.563243 4.414440 5.917118 3.817590 47 H 2.673750 8.957174 7.721317 9.091386 8.142034 48 H 2.673390 8.041726 6.638522 8.268408 6.066508 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134724 4.672884 2.394302 0.000000 40 H 4.960400 6.180212 6.006813 4.954214 0.000000 41 H 4.505683 6.274825 4.731285 2.501032 4.303223 42 H 6.195817 7.016229 4.496618 5.224578 4.234975 43 H 6.849163 5.674814 6.556684 8.261332 9.376357 44 H 7.091789 8.242653 3.647721 4.459283 6.724886 45 H 7.970228 6.712368 7.409688 9.223328 11.207298 46 H 5.513836 4.974235 4.243792 5.854377 9.416653 47 H 9.700524 8.515476 8.757895 10.637976 13.290570 48 H 7.822028 7.237411 6.325725 7.910752 11.840327 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433088 7.587724 0.000000 44 H 5.408664 4.166922 9.274830 0.000000 45 H 11.589758 9.338286 2.281069 10.236655 0.000000 46 H 8.334829 7.936878 4.777693 7.401804 4.298911 47 H 13.105129 11.247261 4.716007 11.429525 2.459397 48 H 10.352027 10.137583 6.332114 8.996936 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358708261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816139074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2117 1087. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2274 1729. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001238 -0.000001740 -0.000001409 2 9 0.000000875 -0.000001238 0.000001118 3 9 -0.000000562 0.000000893 0.000002752 4 8 -0.000000519 0.000000728 0.000000635 5 7 0.000000412 -0.000000553 0.000002332 6 7 -0.000000006 -0.000000196 -0.000001361 7 7 -0.000000143 0.000000265 0.000002542 8 7 0.000000270 -0.000000603 0.000004157 9 7 -0.000000812 0.000001248 -0.000003451 10 6 0.000000070 0.000000069 0.000000529 11 6 0.000000211 -0.000000238 -0.000000596 12 6 0.000000561 -0.000000820 0.000001233 13 6 -0.000000126 0.000000286 0.000001183 14 6 -0.000000370 0.000000572 -0.000001284 15 6 0.000000507 -0.000000597 -0.000001215 16 6 0.000000125 -0.000000392 0.000001408 17 6 -0.000000931 0.000001134 0.000001339 18 6 0.000000562 -0.000000694 -0.000001933 19 6 0.000000086 -0.000000190 0.000001880 20 6 -0.000000978 0.000001341 0.000002078 21 6 0.000000382 -0.000000766 0.000003217 22 6 0.000001156 -0.000001586 -0.000001887 23 6 -0.000000630 0.000000676 0.000002128 24 6 0.000000289 -0.000000281 -0.000002198 25 6 -0.000000176 0.000000174 0.000003823 26 6 0.000000618 -0.000000748 -0.000002807 27 6 -0.000000353 0.000000601 -0.000002021 28 6 0.000000324 -0.000000332 -0.000003200 29 6 -0.000000590 0.000000962 -0.000002199 30 6 -0.000000255 0.000000538 -0.000002920 31 6 -0.000000772 0.000000862 -0.000003072 32 1 0.000000539 -0.000000743 -0.000000582 33 1 0.000000558 -0.000000816 0.000000885 34 1 0.000000937 -0.000001363 0.000001133 35 1 -0.000000751 0.000001072 -0.000001319 36 1 -0.000000587 0.000000841 -0.000000890 37 1 -0.000000226 0.000000377 -0.000002098 38 1 -0.000000641 0.000000833 0.000001313 39 1 -0.000001181 0.000001620 0.000001368 40 1 0.000000462 -0.000000700 0.000002024 41 1 -0.000001473 0.000002011 0.000002318 42 1 0.000001055 -0.000001540 0.000003125 43 1 0.000001580 -0.000002124 -0.000002202 44 1 -0.000000592 0.000000712 0.000004272 45 1 0.000001087 -0.000001411 -0.000003076 46 1 -0.000000649 0.000000933 -0.000001455 47 1 0.000000585 -0.000000725 -0.000003607 48 1 -0.000001165 0.000001647 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004272 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000040 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= 1.73D-11 DEPred=-5.02D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00200 0.00323 0.00372 0.00610 Eigenvalues --- 0.00668 0.01019 0.01238 0.01502 0.01553 Eigenvalues --- 0.01821 0.01905 0.01945 0.02045 0.02065 Eigenvalues --- 0.02123 0.02130 0.02165 0.02172 0.02177 Eigenvalues --- 0.02188 0.02197 0.02200 0.02222 0.02231 Eigenvalues --- 0.02245 0.02257 0.02272 0.02332 0.02445 Eigenvalues --- 0.02483 0.02511 0.02750 0.03552 0.04068 Eigenvalues --- 0.04949 0.05170 0.05420 0.05618 0.05671 Eigenvalues --- 0.05683 0.05955 0.06631 0.06710 0.07044 Eigenvalues --- 0.07885 0.08512 0.08821 0.09234 0.12681 Eigenvalues --- 0.14178 0.14849 0.15504 0.15966 0.15973 Eigenvalues --- 0.15999 0.16003 0.16007 0.16011 0.16014 Eigenvalues --- 0.16041 0.16092 0.16165 0.16402 0.17286 Eigenvalues --- 0.17963 0.19838 0.21184 0.22070 0.22200 Eigenvalues --- 0.22493 0.22783 0.23242 0.23933 0.24221 Eigenvalues --- 0.24628 0.24791 0.24984 0.25036 0.25203 Eigenvalues --- 0.25407 0.25848 0.26027 0.26550 0.27906 Eigenvalues --- 0.28581 0.29114 0.30854 0.32202 0.32389 Eigenvalues --- 0.33173 0.33727 0.34258 0.34453 0.34475 Eigenvalues --- 0.34629 0.34668 0.34912 0.35196 0.35339 Eigenvalues --- 0.35368 0.35428 0.35487 0.35563 0.35603 Eigenvalues --- 0.35746 0.35923 0.36065 0.36198 0.36288 Eigenvalues --- 0.37665 0.41034 0.41965 0.42365 0.42465 Eigenvalues --- 0.43386 0.44780 0.45502 0.45893 0.46190 Eigenvalues --- 0.46592 0.46757 0.47381 0.47497 0.47794 Eigenvalues --- 0.49432 0.49484 0.49964 0.50513 0.52558 Eigenvalues --- 0.53262 0.54200 0.55510 0.56703 0.61441 Eigenvalues --- 0.63477 0.67338 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.43410312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52840218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.967737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632346 2.627222 2 9 0 -3.562722 -1.019417 1.751016 3 9 0 -6.953496 -0.906473 -1.481418 4 8 0 -0.769917 0.276153 -1.203100 5 7 0 -2.139474 1.986225 0.764339 6 7 0 1.556502 -1.068160 0.257566 7 7 0 -1.855734 2.696826 -0.348906 8 7 0 -3.727050 3.486198 0.631629 9 7 0 8.614142 0.926797 -1.746329 10 6 0 -1.497962 -0.215950 -0.101455 11 6 0 -0.872967 -1.582240 0.305330 12 6 0 -1.382490 0.793795 1.068566 13 6 0 -2.971772 -0.418658 -0.466350 14 6 0 -0.802236 -2.535999 -0.888556 15 6 0 0.489484 -1.405518 0.914393 16 6 0 -3.934364 -0.804126 0.467452 17 6 0 -3.417746 -0.207602 -1.772131 18 6 0 2.656137 -0.963905 1.077845 19 6 0 -5.274462 -0.974736 0.158333 20 6 0 -4.752248 -0.367591 -2.134353 21 6 0 -3.261672 2.458882 1.325471 22 6 0 2.412126 -1.233161 2.402279 23 6 0 -5.660241 -0.748771 -1.156425 24 6 0 3.943316 -0.572075 0.491427 25 6 0 -2.836604 3.584774 -0.383105 26 6 0 5.139770 -0.644716 1.221765 27 6 0 3.983341 -0.109763 -0.833277 28 6 0 6.342747 -0.258756 0.652454 29 6 0 5.180922 0.277355 -1.414463 30 6 0 6.368273 0.205802 -0.671557 31 6 0 7.606050 0.602997 -1.263899 32 1 0 -1.530795 -2.008692 1.069481 33 1 0 -0.332078 1.063937 1.199522 34 1 0 -1.766385 0.383435 2.001139 35 1 0 -0.133950 -2.135028 -1.652030 36 1 0 -1.794039 -2.674787 -1.326889 37 1 0 -0.424270 -3.510954 -0.570056 38 1 0 -0.985780 1.225737 -1.277536 39 1 0 -2.686386 0.084300 -2.517589 40 1 0 -5.988678 -1.270817 0.917925 41 1 0 -5.088623 -0.201800 -3.152066 42 1 0 -3.687877 2.036010 2.224131 43 1 0 3.095439 -1.208778 3.239828 44 1 0 -2.900941 4.328233 -1.165513 45 1 0 5.137313 -1.016658 2.241314 46 1 0 3.057973 -0.056614 -1.396721 47 1 0 7.264295 -0.319290 1.222369 48 1 0 5.204661 0.636744 -2.438296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771412 4.686015 0.000000 4 O 4.545404 4.266740 6.301802 0.000000 5 N 4.998330 3.468868 6.048630 2.944631 0.000000 6 N 2.562168 5.332844 8.687362 3.058259 4.821444 7 N 5.869577 4.597167 6.344566 2.787168 1.350844 8 N 7.094647 4.645492 5.845552 4.734475 2.188133 9 N 9.345175 12.817769 15.677449 9.422261 11.093517 10 C 3.815700 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105087 6.373536 2.395747 3.814272 12 C 3.593699 2.916657 6.358415 2.409080 1.444807 13 C 4.998475 2.372097 4.137929 2.423577 2.826796 14 C 3.952761 4.109458 6.390997 2.829873 4.997077 15 C 1.749152 4.155646 7.834980 2.982933 4.293933 16 C 5.235168 1.353516 3.594958 3.737843 3.331040 17 C 6.233378 3.618374 3.615863 2.751147 3.588946 18 C 2.536710 6.255434 9.944756 4.298640 5.639100 19 C 6.554960 2.338523 2.347892 4.869204 4.354616 20 C 7.394581 4.115330 2.358433 4.140121 4.557352 21 C 5.884144 3.517141 5.730079 4.167352 1.340747 22 C 1.712500 6.014037 10.144196 5.040058 5.810710 23 C 7.506176 3.595282 1.342758 4.996790 4.854414 24 C 3.975697 7.624126 11.079010 5.079910 6.604523 25 C 7.016467 5.126430 6.190831 3.986296 2.087577 26 C 4.702662 8.726619 12.394466 6.453864 7.753611 27 C 4.966885 8.028021 10.984955 4.783217 6.665914 28 C 6.077046 9.995187 13.481952 7.370156 8.774995 29 C 6.285578 9.388993 12.192212 5.954592 7.826597 30 C 6.759461 10.295372 13.392630 7.158299 8.809850 31 C 8.183992 11.681756 14.639201 8.382562 10.049991 32 H 2.797390 2.360485 6.093247 3.311205 4.052526 33 H 3.241205 3.883499 7.410339 2.566106 2.075254 34 H 3.293691 2.292898 6.379513 3.357321 2.058593 35 H 4.400855 4.958002 6.931425 2.533729 5.181283 36 H 4.822378 3.916885 5.456264 3.126051 5.120312 37 H 3.893474 4.630877 7.088349 3.855177 5.911134 38 H 5.144971 4.566561 6.340467 0.976652 2.465484 39 H 6.427111 4.495236 4.501501 2.331854 3.832425 40 H 6.973157 2.577306 2.611602 5.841860 5.044629 41 H 8.347284 5.199720 2.601035 4.762155 5.368720 42 H 5.781114 3.094371 5.749222 4.832960 2.128619 43 H 2.449355 6.825213 11.106874 6.073353 6.613653 44 H 7.958073 6.127108 6.627605 4.578431 3.128764 45 H 4.435178 8.713840 12.651424 6.959218 8.009394 46 H 4.893491 7.393838 10.047833 3.847202 5.988057 47 H 6.780615 10.862502 14.484503 8.413443 9.693094 48 H 7.109495 9.856988 12.293003 6.111573 8.124918 6 7 8 9 10 6 N 0.000000 7 N 5.117253 0.000000 8 N 6.985558 2.255300 0.000000 9 N 7.603009 10.710000 12.826154 0.000000 10 C 3.191380 2.945080 4.383166 10.308547 0.000000 11 C 2.483722 4.438948 5.825918 10.025458 1.556548 12 C 3.572431 2.419652 3.596792 10.386239 1.549796 13 C 4.631541 3.311431 4.126003 11.733797 1.531781 14 C 3.005294 5.365029 6.865301 10.069504 2.546800 15 C 1.297597 4.891340 6.464364 8.861670 2.529222 16 C 5.501215 4.152566 4.298466 12.859313 2.570148 17 C 5.440898 3.591817 4.417906 12.085274 2.544955 18 C 1.375836 5.982772 7.794075 6.859193 4.382548 19 C 6.832323 5.042357 4.745358 14.146975 3.860725 20 C 6.783244 4.579112 4.853183 13.434523 3.840059 21 C 6.065909 2.199277 1.324150 12.361966 3.507352 22 C 2.314975 6.420938 7.943364 7.767971 4.753124 23 C 7.360893 5.196008 4.986916 14.384489 4.326826 24 C 2.449015 6.709758 8.678926 5.391733 5.485057 25 C 6.431145 1.323528 1.353623 11.833968 4.039404 26 C 3.734808 7.910119 9.799653 4.832235 6.781905 27 C 2.828076 6.496642 8.632903 4.832436 5.530961 28 C 4.870238 8.772302 10.743646 3.509834 7.876988 29 C 4.212187 7.516900 9.686854 3.509830 6.824576 30 C 5.063535 8.599046 10.694617 2.592084 7.898135 31 C 6.457915 9.733791 11.846730 1.163544 9.214390 32 H 3.327943 4.925374 5.933723 10.930033 2.141517 33 H 2.999975 2.717625 4.209000 9.419751 2.165626 34 H 4.023524 3.298860 3.917513 11.049620 2.202774 35 H 2.764487 5.292399 7.051499 9.268915 2.819162 36 H 4.039538 5.460264 6.747597 11.021686 2.763192 37 H 3.252023 6.374522 7.830232 10.137561 3.497064 38 H 3.752559 1.945065 4.033504 9.616009 1.929757 39 H 5.199207 3.495491 4.751154 11.358107 2.709282 40 H 7.576733 5.867562 5.275047 15.005670 4.724237 41 H 7.518899 5.168298 5.456332 13.820839 4.711610 42 H 6.403652 3.227065 2.154215 12.974382 3.908375 43 H 3.358867 7.255817 8.682849 7.738121 5.766213 44 H 7.142479 2.102568 2.149697 12.020992 4.873414 45 H 4.093912 8.330781 10.071927 5.636191 7.082131 46 H 2.452409 5.729211 7.918475 5.653348 4.739161 47 H 5.836999 9.733488 11.646475 3.491130 8.862299 48 H 4.845971 7.645827 9.865054 3.491061 7.149341 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395405 3.827318 4.486855 17 C 3.561092 3.635192 1.395888 3.611513 4.890692 18 C 3.665200 4.404555 5.861330 4.277681 2.217233 19 C 4.445653 4.370775 2.449864 4.851219 5.829261 20 C 4.740912 4.791950 2.440275 4.675104 6.152066 21 C 4.803880 2.523855 3.402190 5.991626 5.401273 22 C 3.912913 4.504048 6.154576 4.781120 2.437224 23 C 5.074386 5.062534 2.795182 5.183257 6.522172 24 C 4.924596 5.528372 6.982787 5.318047 3.578056 25 C 5.570264 3.465740 4.006577 6.469775 6.135909 26 C 6.154007 6.680767 8.288422 6.583148 4.722123 27 C 5.200802 5.764162 6.971632 5.365765 4.115868 28 C 7.344293 7.807708 9.382833 7.655804 5.970290 29 C 6.562420 7.036371 8.237098 6.632475 5.501384 30 C 7.522430 7.965430 9.363146 7.679893 6.298551 31 C 8.895587 9.288199 10.656931 8.982954 7.708735 32 H 1.094772 2.806409 2.638826 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618105 34 H 2.745513 1.088790 2.860911 4.219362 3.077388 35 H 2.164019 4.187898 3.522073 1.090998 2.739960 36 H 2.169371 4.235403 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007844 1.093086 2.733385 38 H 3.225357 2.418294 2.703002 3.786245 3.728869 39 H 3.746294 3.881241 2.131196 3.615210 4.907567 40 H 5.161663 5.049979 3.426969 5.635889 6.479564 41 H 5.624141 5.704416 3.426537 5.380063 7.007161 42 H 4.969632 2.862384 3.711722 6.238510 5.568651 43 H 4.949647 5.364376 7.153398 5.830690 3.498193 44 H 6.419482 4.448489 4.798626 7.183241 6.978316 45 H 6.339667 6.867380 8.570082 6.883511 4.849148 46 H 4.547175 5.149616 6.111832 4.615929 3.709168 47 H 8.285592 8.719489 10.374908 8.627789 6.868246 48 H 7.027726 7.464134 8.476822 6.967841 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440339 4.090188 6.840853 4.147682 4.709687 22 C 6.648727 7.243264 1.373378 8.011599 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709849 1.467735 9.232580 9.085669 25 C 4.603364 4.080347 7.279770 5.198599 4.728399 26 C 9.106827 9.076649 2.508191 10.473587 10.449514 27 C 8.053825 7.461039 2.478592 9.350850 8.835712 28 C 10.293234 10.057259 3.777471 11.649736 11.440152 29 C 9.370146 8.619756 3.758572 10.646900 9.980084 30 C 10.414491 9.856385 4.267150 11.731823 11.230964 31 C 11.754094 11.065236 5.695663 13.054485 12.426877 32 H 2.755098 3.857366 4.315327 3.989274 4.830686 33 H 4.123354 4.468655 3.613362 5.446780 5.718557 34 H 2.909060 4.160996 4.714499 4.188934 5.155746 35 H 4.550455 3.809555 4.075332 5.572123 4.968415 36 H 3.361550 2.986916 5.339843 4.148422 3.837467 37 H 4.552373 4.617144 4.323418 5.521532 5.573074 38 H 3.982396 2.865928 4.858592 5.029572 4.178411 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869952 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348589 4.590956 7.110554 3.981125 5.089849 43 H 7.567559 8.279111 2.219712 8.922200 9.548593 44 H 5.484126 4.605309 7.995029 5.958829 5.139723 45 H 9.245922 9.484268 2.740926 10.618175 10.833798 46 H 7.275073 6.488348 2.666107 8.525879 7.851138 47 H 11.234542 11.094391 4.655269 12.600882 12.476668 48 H 9.697487 8.689223 4.628206 10.915648 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711897 8.835277 0.000000 24 C 7.860928 2.536322 9.745509 0.000000 25 C 2.089868 7.649838 5.229776 8.000719 0.000000 26 C 8.956969 3.029838 11.059242 1.403627 9.169881 27 C 7.984257 3.768231 9.670131 1.403630 7.769421 28 C 10.004168 4.411477 12.148411 2.425153 10.005278 29 C 9.140225 4.951303 10.892674 2.426029 8.734039 30 C 10.089615 5.212502 12.076069 2.799650 9.809710 31 C 11.325040 6.617339 13.335415 4.228189 10.895678 32 H 4.797988 4.233725 4.857405 5.688928 5.924695 33 H 3.247192 3.775439 6.101288 4.632163 3.889984 34 H 2.645731 4.498249 5.139476 5.982718 4.132621 35 H 6.304932 4.871682 5.719023 4.864292 6.452181 36 H 5.961838 5.803172 4.322744 6.375336 6.415588 37 H 6.876250 4.697687 5.948855 5.370248 7.496910 38 H 3.670965 5.579694 5.075819 5.536908 3.128995 39 H 4.553977 7.206638 3.374994 7.310128 4.102670 40 H 4.638244 8.531017 2.164101 9.965674 5.933381 41 H 5.519539 9.390191 2.146743 9.746182 5.203544 42 H 1.080768 6.923096 4.803476 8.248605 3.149764 43 H 7.584811 1.081203 9.808190 2.945843 8.443513 44 H 3.135220 8.478615 5.778390 8.579179 1.081219 45 H 9.135705 2.738508 11.322701 2.164575 9.573092 46 H 7.326388 4.029117 8.748947 2.148171 7.002368 47 H 10.886912 5.076504 13.148641 3.409850 10.947484 48 H 9.442718 5.892873 11.027645 3.411087 8.807759 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732461 4.912503 6.826573 6.151813 7.009425 34 H 7.025630 6.429347 8.245567 7.742265 8.564316 35 H 6.188041 4.660917 7.125914 5.841566 6.979951 36 H 7.661235 6.340435 8.715635 7.574489 8.680471 37 H 6.510336 5.573547 7.606829 6.817807 7.743592 38 H 6.875133 5.164600 7.722428 6.240705 7.449132 39 H 8.704191 6.881848 9.575600 7.946616 9.241723 40 H 11.150187 10.190973 12.375734 11.515071 12.545959 41 H 11.133130 9.364069 12.047981 10.426524 11.729430 42 H 9.279999 8.532273 10.409109 9.746170 10.623597 43 H 2.927461 4.311194 4.259349 5.312274 5.292580 44 H 9.751017 8.197531 10.478132 9.043677 10.156611 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878452 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324349 3.300739 0.000000 34 H 9.927296 2.577938 1.778456 0.000000 35 H 8.219187 3.061659 4.289985 4.727910 0.000000 36 H 9.955376 2.501113 4.743220 4.519873 1.775655 37 H 9.049423 2.483801 4.906071 4.855778 1.774296 38 H 8.614379 4.033245 2.566968 3.473979 3.487205 39 H 10.381475 4.310810 4.507701 4.621124 3.491352 40 H 13.895617 4.521079 6.125969 4.662367 6.452083 41 H 12.859533 5.808998 6.569864 6.159163 5.525962 42 H 11.906833 4.727138 3.640898 2.544182 6.712121 43 H 6.626590 5.172264 4.590856 5.263727 5.934406 44 H 11.148269 6.857778 4.779966 5.184239 7.047459 45 H 4.583062 6.842586 5.943774 7.048332 6.647939 46 H 4.597579 5.563232 4.414585 5.917223 3.817507 47 H 2.673750 8.957179 7.721316 9.091396 8.142058 48 H 2.673390 8.041716 6.638652 8.268508 6.066441 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983692 4.822039 0.000000 39 H 3.134743 4.672891 2.394299 0.000000 40 H 4.960375 6.180206 6.006815 4.954214 0.000000 41 H 4.505688 6.274828 4.731283 2.501031 4.303223 42 H 6.195802 7.016225 4.496615 5.224563 4.234969 43 H 6.849167 5.674820 6.556661 8.261320 9.376368 44 H 7.091795 8.242652 3.647721 4.459272 6.724894 45 H 7.970263 6.712415 7.409650 9.223315 11.207303 46 H 5.513776 4.974119 4.243886 5.854388 9.416675 47 H 9.700541 8.515488 8.757875 10.637962 13.290575 48 H 7.821973 7.237305 6.325807 7.910759 11.840349 41 42 43 44 45 41 H 0.000000 42 H 5.989438 0.000000 43 H 10.433082 7.587732 0.000000 44 H 5.408654 4.166922 9.274810 0.000000 45 H 11.589750 9.338258 2.281050 10.236593 0.000000 46 H 8.334827 7.937011 4.777706 7.401958 4.298911 47 H 13.105116 11.247268 4.716003 11.429500 2.459395 48 H 10.352020 10.137722 6.332129 8.997102 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1350382152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0807813022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001047 -0.000001667 -0.000001727 2 9 0.000000742 -0.000001246 0.000000926 3 9 -0.000000681 0.000000860 0.000002762 4 8 -0.000000414 0.000000764 0.000000388 5 7 0.000000566 -0.000000727 0.000002448 6 7 0.000000472 0.000000066 -0.000001418 7 7 -0.000000092 0.000000137 0.000002443 8 7 0.000000424 -0.000000521 0.000003854 9 7 -0.000000777 0.000001300 -0.000003499 10 6 0.000000126 -0.000000200 0.000000767 11 6 0.000000049 0.000000105 -0.000000597 12 6 0.000000585 -0.000000594 0.000001248 13 6 -0.000000273 0.000000329 0.000000839 14 6 -0.000000375 0.000000303 -0.000001392 15 6 0.000000434 -0.000000840 -0.000000583 16 6 -0.000000037 -0.000000465 0.000001707 17 6 -0.000000904 0.000001068 0.000001442 18 6 0.000000095 -0.000000904 -0.000002040 19 6 0.000000360 -0.000000175 0.000002068 20 6 -0.000001146 0.000001310 0.000002154 21 6 0.000000569 -0.000000924 0.000003183 22 6 0.000001354 -0.000001562 -0.000001809 23 6 -0.000000447 0.000000783 0.000001902 24 6 0.000000391 -0.000000203 -0.000002139 25 6 -0.000000600 0.000000364 0.000004181 26 6 0.000000849 -0.000000771 -0.000002783 27 6 -0.000000441 0.000000722 -0.000002318 28 6 0.000000239 -0.000000465 -0.000002942 29 6 -0.000000676 0.000000956 -0.000002098 30 6 -0.000000219 0.000000601 -0.000003073 31 6 -0.000000848 0.000000806 -0.000002987 32 1 0.000000591 -0.000000725 -0.000000605 33 1 0.000000526 -0.000000759 0.000000898 34 1 0.000000939 -0.000001469 0.000001075 35 1 -0.000000680 0.000001133 -0.000001331 36 1 -0.000000568 0.000000879 -0.000000865 37 1 -0.000000270 0.000000416 -0.000002060 38 1 -0.000000636 0.000000893 0.000001333 39 1 -0.000001123 0.000001587 0.000001426 40 1 0.000000418 -0.000000706 0.000002027 41 1 -0.000001508 0.000002009 0.000002274 42 1 0.000000988 -0.000001435 0.000003157 43 1 0.000001622 -0.000002108 -0.000002284 44 1 -0.000000522 0.000000654 0.000004248 45 1 0.000001042 -0.000001467 -0.000003094 46 1 -0.000000601 0.000000946 -0.000001416 47 1 0.000000604 -0.000000747 -0.000003616 48 1 -0.000001195 0.000001688 -0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000079 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= 1.27D-11 DEPred=-1.97D-11 R=-6.47D-01 Trust test=-6.47D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.00244 0.00299 0.00341 0.00617 Eigenvalues --- 0.00666 0.01013 0.01256 0.01506 0.01552 Eigenvalues --- 0.01818 0.01905 0.01947 0.02048 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02176 0.02177 Eigenvalues --- 0.02187 0.02197 0.02200 0.02222 0.02232 Eigenvalues --- 0.02245 0.02258 0.02272 0.02336 0.02442 Eigenvalues --- 0.02478 0.02511 0.02755 0.03608 0.04056 Eigenvalues --- 0.04946 0.05104 0.05438 0.05614 0.05672 Eigenvalues --- 0.05682 0.05957 0.06621 0.06705 0.07028 Eigenvalues --- 0.07864 0.08525 0.08822 0.09237 0.12604 Eigenvalues --- 0.13937 0.14841 0.15553 0.15959 0.15980 Eigenvalues --- 0.16001 0.16004 0.16010 0.16011 0.16019 Eigenvalues --- 0.16048 0.16090 0.16168 0.16392 0.17301 Eigenvalues --- 0.17962 0.19749 0.21376 0.22059 0.22199 Eigenvalues --- 0.22508 0.22777 0.23037 0.23857 0.24206 Eigenvalues --- 0.24575 0.24807 0.24986 0.25037 0.25224 Eigenvalues --- 0.25417 0.25859 0.26042 0.26504 0.27911 Eigenvalues --- 0.28490 0.29168 0.30848 0.32240 0.32385 Eigenvalues --- 0.33132 0.33734 0.34226 0.34454 0.34470 Eigenvalues --- 0.34631 0.34667 0.34927 0.35140 0.35340 Eigenvalues --- 0.35371 0.35423 0.35485 0.35562 0.35599 Eigenvalues --- 0.35749 0.35931 0.36062 0.36182 0.36283 Eigenvalues --- 0.37620 0.41048 0.42003 0.42206 0.42370 Eigenvalues --- 0.43397 0.44974 0.45527 0.45869 0.46144 Eigenvalues --- 0.46587 0.46835 0.47364 0.47505 0.47795 Eigenvalues --- 0.49428 0.49509 0.49954 0.50449 0.52547 Eigenvalues --- 0.53158 0.54094 0.55336 0.56672 0.61445 Eigenvalues --- 0.63514 0.67165 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.03697048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57547066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 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D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.528437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632388 2.627217 2 9 0 -3.562712 -1.019379 1.751034 3 9 0 -6.953513 -0.906458 -1.481372 4 8 0 -0.769920 0.276114 -1.203131 5 7 0 -2.139441 1.986227 0.764301 6 7 0 1.556493 -1.068167 0.257568 7 7 0 -1.855709 2.696808 -0.348960 8 7 0 -3.727002 3.486216 0.631591 9 7 0 8.614118 0.926884 -1.746291 10 6 0 -1.497959 -0.215966 -0.101470 11 6 0 -0.872973 -1.582255 0.305330 12 6 0 -1.382465 0.793794 1.068535 13 6 0 -2.971774 -0.418666 -0.466348 14 6 0 -0.802248 -2.536030 -0.888544 15 6 0 0.489479 -1.405538 0.914394 16 6 0 -3.934363 -0.804107 0.467469 17 6 0 -3.417757 -0.207630 -1.772130 18 6 0 2.656130 -0.963923 1.077846 19 6 0 -5.274465 -0.974708 0.158365 20 6 0 -4.752265 -0.367612 -2.134337 21 6 0 -3.261626 2.458905 1.325442 22 6 0 2.412124 -1.233198 2.402277 23 6 0 -5.660253 -0.748763 -1.156394 24 6 0 3.943306 -0.572075 0.491433 25 6 0 -2.836569 3.584766 -0.383157 26 6 0 5.139770 -0.644787 1.221748 27 6 0 3.983317 -0.109674 -0.833241 28 6 0 6.342744 -0.258805 0.652446 29 6 0 5.180895 0.277466 -1.414417 30 6 0 6.368256 0.205845 -0.671534 31 6 0 7.606029 0.603064 -1.263867 32 1 0 -1.530805 -2.008694 1.069485 33 1 0 -0.332050 1.063927 1.199477 34 1 0 -1.766354 0.383449 2.001118 35 1 0 -0.133951 -2.135076 -1.652018 36 1 0 -1.794049 -2.674808 -1.326882 37 1 0 -0.424298 -3.510986 -0.570030 38 1 0 -0.985776 1.225699 -1.277577 39 1 0 -2.686401 0.084251 -2.517599 40 1 0 -5.988678 -1.270768 0.917968 41 1 0 -5.088647 -0.201835 -3.152050 42 1 0 -3.687823 2.036053 2.224115 43 1 0 3.095440 -1.208820 3.239824 44 1 0 -2.900909 4.328213 -1.165576 45 1 0 5.137322 -1.016804 2.241269 46 1 0 3.057941 -0.056473 -1.396667 47 1 0 7.264300 -0.319394 1.222342 48 1 0 5.204624 0.636926 -2.438226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545428 4.266741 6.301802 0.000000 5 N 4.998354 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332831 8.687362 3.058257 4.821414 7 N 5.869607 4.597160 6.344563 2.787168 1.350844 8 N 7.094668 4.645486 5.845560 4.734479 2.188133 9 N 9.345172 12.817738 15.677450 9.422245 11.093436 10 C 3.815714 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593722 2.916656 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826797 14 C 3.952747 4.109472 6.391010 2.829870 4.997078 15 C 1.749150 4.155639 7.834979 2.982943 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255418 9.944754 4.298647 5.639078 19 C 6.554954 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884161 3.517136 5.730087 4.167356 1.340747 22 C 1.712500 6.014025 10.144192 5.040078 5.810715 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079909 6.604482 25 C 7.016494 5.126423 6.190831 3.986298 2.087577 26 C 4.702662 8.726606 12.394467 6.453877 7.753606 27 C 4.966882 8.027989 10.984953 4.783191 6.665817 28 C 6.077045 9.995171 13.481954 7.370163 8.774973 29 C 6.285574 9.388960 12.192211 5.954566 7.826494 30 C 6.759458 10.295345 13.392631 7.158288 8.809784 31 C 8.183989 11.681727 14.639202 8.382548 10.049916 32 H 2.797387 2.360487 6.093239 3.311205 4.052526 33 H 3.241240 3.883499 7.410340 2.566107 2.075254 34 H 3.293703 2.292896 6.379515 3.357322 2.058593 35 H 4.400839 4.958018 6.931453 2.533731 5.181286 36 H 4.822369 3.916910 5.456280 3.126035 5.120311 37 H 3.893452 4.630884 7.088354 3.855178 5.911134 38 H 5.144999 4.566559 6.340466 0.976652 2.465484 39 H 6.427120 4.495236 4.501501 2.331852 3.832433 40 H 6.973147 2.577306 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781126 3.094370 5.749237 4.832965 2.128620 43 H 2.449357 6.825201 11.106870 6.073375 6.613661 44 H 7.958103 6.127100 6.627602 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959241 8.009426 46 H 4.893487 7.393799 10.047828 3.847154 5.987921 47 H 6.780615 10.862490 14.484506 8.413456 9.693093 48 H 7.109491 9.856948 12.293002 6.111532 8.124783 6 7 8 9 10 6 N 0.000000 7 N 5.117230 0.000000 8 N 6.985529 2.255300 0.000000 9 N 7.603009 10.709923 12.826057 0.000000 10 C 3.191368 2.945079 4.383168 10.308523 0.000000 11 C 2.483722 4.438946 5.825918 10.025459 1.556547 12 C 3.572400 2.419652 3.596792 10.386175 1.549796 13 C 4.631535 3.311428 4.126008 11.733783 1.531782 14 C 3.005304 5.365027 6.865307 10.069531 2.546801 15 C 1.297598 4.891340 6.464359 8.861670 2.529222 16 C 5.501207 4.152561 4.298466 12.859293 2.570149 17 C 5.440898 3.591819 4.417919 12.085273 2.544956 18 C 1.375835 5.982760 7.794053 6.859192 4.382543 19 C 6.832318 5.042350 4.745359 14.146961 3.860726 20 C 6.783246 4.579113 4.853196 13.434526 3.840059 21 C 6.065877 2.199277 1.324150 12.361874 3.507355 22 C 2.314976 6.420954 7.943366 7.767966 4.753131 23 C 7.360892 5.196004 4.986923 14.384486 4.326827 24 C 2.449016 6.709727 8.678882 5.391732 5.485045 25 C 6.431121 1.323528 1.353623 11.833880 4.039405 26 C 3.734804 7.910126 9.799648 4.832235 6.781905 27 C 2.828082 6.496545 8.632797 4.832435 5.530929 28 C 4.870236 8.772292 10.743622 3.509834 7.876982 29 C 4.212191 7.516796 9.686736 3.509829 6.824544 30 C 5.063536 8.598986 10.694540 2.592084 7.898116 31 C 6.457915 9.733721 11.846642 1.163544 9.214368 32 H 3.327944 4.925373 5.933723 10.930035 2.141516 33 H 2.999936 2.717626 4.209000 9.419673 2.165626 34 H 4.023490 3.298860 3.917513 11.049552 2.202773 35 H 2.764491 5.292401 7.051511 9.268937 2.819166 36 H 4.039544 5.460256 6.747603 11.021708 2.763188 37 H 3.252048 6.374521 7.830235 10.137615 3.497063 38 H 3.752550 1.945064 4.033507 9.615973 1.929756 39 H 5.199208 3.495497 4.751170 11.358110 2.709281 40 H 7.576727 5.867555 5.275044 15.005652 4.724238 41 H 7.518904 5.168301 5.456349 13.820851 4.711611 42 H 6.403620 3.227065 2.154215 12.974287 3.908381 43 H 3.358867 7.255837 8.682854 7.738112 5.766222 44 H 7.142457 2.102567 2.149697 12.020903 4.873414 45 H 4.093903 8.330827 10.071965 5.636193 7.082141 46 H 2.452420 5.729067 7.918329 5.653347 4.739114 47 H 5.836995 9.733501 11.646475 3.491131 8.862300 48 H 4.845978 7.645682 9.864896 3.491060 7.149299 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827332 4.486851 17 C 3.561090 3.635195 1.395888 3.611517 4.890694 18 C 3.665199 4.404532 5.861327 4.277685 2.217232 19 C 4.445654 4.370775 2.449864 4.851234 5.829257 20 C 4.740911 4.791953 2.440275 4.675112 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401265 22 C 3.912913 4.504050 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183269 6.522171 24 C 4.924596 5.528335 6.982781 5.318058 3.578056 25 C 5.570263 3.465740 4.006578 6.469777 6.135908 26 C 6.154002 6.680758 8.288422 6.583138 4.722120 27 C 5.200807 5.764080 6.971613 5.365808 4.115872 28 C 7.344290 7.807685 9.382831 7.655803 5.970287 29 C 6.562425 7.036288 8.237078 6.632519 5.501387 30 C 7.522431 7.965375 9.363134 7.679915 6.298551 31 C 8.895588 9.288138 10.656918 8.982979 7.708735 32 H 1.094772 2.806412 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745508 1.088790 2.860911 4.219360 3.077372 35 H 2.164018 4.187896 3.522090 1.090998 2.739956 36 H 2.169371 4.235402 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418294 2.703002 3.786243 3.728877 39 H 3.746290 3.881244 2.131195 3.615207 4.907571 40 H 5.161665 5.049979 3.426969 5.635905 6.479559 41 H 5.624139 5.704420 3.426537 5.380068 7.007164 42 H 4.969634 2.862385 3.711733 6.238520 5.568641 43 H 4.949647 5.364381 7.153401 5.830684 3.498193 44 H 6.419480 4.448488 4.798625 7.183241 6.978317 45 H 6.339656 6.867400 8.570088 6.883478 4.849140 46 H 4.547185 5.149503 6.111804 4.615999 3.709175 47 H 8.285587 8.719483 10.374910 8.627776 6.868242 48 H 7.027735 7.464028 8.476796 6.967903 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440340 4.090200 6.840826 4.147685 4.709700 22 C 6.648721 7.243271 1.373378 8.011592 8.524000 23 C 2.370378 2.387623 8.613962 1.388695 1.387837 24 C 7.881122 7.709851 1.467735 9.232571 9.085672 25 C 4.603360 4.080354 7.279756 5.198594 4.728405 26 C 9.106821 9.076656 2.508191 10.473582 10.449521 27 C 8.053803 7.461033 2.478592 9.350834 8.835711 28 C 10.293226 10.057265 3.777470 11.649729 11.440159 29 C 9.370124 8.619751 3.758571 10.646884 9.980085 30 C 10.414474 9.856385 4.267149 11.731811 11.230968 31 C 11.754076 11.065235 5.695662 13.054472 12.426881 32 H 2.755094 3.857356 4.315326 3.989268 4.830677 33 H 4.123354 4.468657 3.613335 5.446781 5.718560 34 H 2.909060 4.160998 4.714468 4.188934 5.155749 35 H 4.550476 3.809575 4.075329 5.572147 4.968439 36 H 3.361571 2.986912 5.339845 4.148445 3.837470 37 H 4.552379 4.617142 4.323431 5.521538 5.573075 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084344 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348596 4.590971 7.110523 3.981135 5.089867 43 H 7.567554 8.279118 2.219711 8.922192 9.548598 44 H 5.484120 4.605314 7.995019 5.958822 5.139727 45 H 9.245921 9.484277 2.740924 10.618172 10.833804 46 H 7.275044 6.488335 2.666108 8.525859 7.851133 47 H 11.234537 11.094400 4.655269 12.600878 12.476677 48 H 9.697459 8.689213 4.628206 10.915629 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711906 8.835275 0.000000 24 C 7.860882 2.536321 9.745507 0.000000 25 C 2.089868 7.649850 5.229776 8.000685 0.000000 26 C 8.956958 3.029840 11.059243 1.403627 9.169887 27 C 7.984154 3.768226 9.670125 1.403630 7.769319 28 C 10.004139 4.411477 12.148411 2.425153 10.005265 29 C 9.140114 4.951298 10.892668 2.426028 8.733927 30 C 10.089540 5.212498 12.076067 2.799648 9.809642 31 C 11.324955 6.617335 13.335413 4.228188 10.895599 32 H 4.797989 4.233724 4.857397 5.688929 5.924693 33 H 3.247191 3.775447 6.101289 4.632116 3.889984 34 H 2.645731 4.498239 5.139478 5.982675 4.132621 35 H 6.304941 4.871671 5.719049 4.864296 6.452189 36 H 5.961847 5.803168 4.322759 6.375344 6.415585 37 H 6.876252 4.697682 5.948859 5.370276 7.496911 38 H 3.670967 5.579715 5.075817 5.536899 3.128997 39 H 4.553990 7.206649 3.374994 7.310134 4.102682 40 H 4.638244 8.531006 2.164101 9.965662 5.933374 41 H 5.519555 9.390198 2.146743 9.746190 5.203554 42 H 1.080768 6.923084 4.803490 8.248555 3.149764 43 H 7.584810 1.081203 9.808187 2.945840 8.443530 44 H 3.135220 8.478631 5.778387 8.579149 1.081218 45 H 9.135733 2.738513 11.322702 2.164574 9.573140 46 H 7.326250 4.029111 8.748937 2.148172 7.002220 47 H 10.886905 5.076505 13.148643 3.409850 10.947496 48 H 9.442574 5.892867 11.027637 3.411086 8.807603 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810286 6.134508 8.076436 7.512870 8.386328 33 H 5.732452 4.912400 6.826547 6.151709 7.009357 34 H 7.025613 6.429267 8.245537 7.742182 8.564256 35 H 6.188022 4.660960 7.125905 5.841609 6.979968 36 H 7.661224 6.340470 8.715631 7.574526 8.680488 37 H 6.510331 5.573623 7.606838 6.817884 7.743637 38 H 6.875147 5.164547 7.722432 6.240650 7.449106 39 H 8.704203 6.881846 9.575611 7.946615 9.241728 40 H 11.150179 10.190955 12.375724 11.515052 12.545944 41 H 11.133140 9.364075 12.047993 10.426533 11.729441 42 H 9.279980 8.532172 10.409073 9.746061 10.623520 43 H 2.927465 4.311184 4.259348 5.312262 5.292572 44 H 9.751028 8.197430 10.478123 9.043563 10.156545 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324275 3.300745 0.000000 34 H 9.927232 2.577939 1.778457 0.000000 35 H 8.219207 3.061658 4.289975 4.727907 0.000000 36 H 9.955395 2.501116 4.743214 4.519877 1.775655 37 H 9.049473 2.483797 4.906067 4.855773 1.774296 38 H 8.614347 4.033245 2.566968 3.473979 3.487208 39 H 10.381480 4.310799 4.507703 4.621125 3.491367 40 H 13.895601 4.521076 6.125969 4.662367 6.452107 41 H 12.859545 5.808988 6.569868 6.159166 5.525987 42 H 11.906745 4.727143 3.640896 2.544184 6.712133 43 H 6.626581 5.172263 4.590869 5.263721 5.934394 44 H 11.148190 6.857776 4.779966 5.184239 7.047467 45 H 4.583063 6.842575 5.943803 7.048342 6.647896 46 H 4.597579 5.563243 4.414442 5.917119 3.817587 47 H 2.673750 8.957175 7.721310 9.091380 8.142037 48 H 2.673390 8.041725 6.638522 8.268407 6.066506 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134725 4.672886 2.394302 0.000000 40 H 4.960402 6.180214 6.006813 4.954214 0.000000 41 H 4.505686 6.274827 4.731285 2.501032 4.303223 42 H 6.195819 7.016230 4.496618 5.224579 4.234975 43 H 6.849163 5.674813 6.556685 8.261333 9.376356 44 H 7.091789 8.242653 3.647721 4.459282 6.724885 45 H 7.970231 6.712373 7.409685 9.223328 11.207297 46 H 5.513834 4.974231 4.243795 5.854379 9.416654 47 H 9.700527 8.515480 8.757892 10.637976 13.290568 48 H 7.822026 7.237409 6.325726 7.910753 11.840327 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433089 7.587722 0.000000 44 H 5.408661 4.166922 9.274831 0.000000 45 H 11.589758 9.338277 2.281067 10.236648 0.000000 46 H 8.334830 7.936880 4.777694 7.401809 4.298911 47 H 13.105130 11.247252 4.716006 11.429518 2.459397 48 H 10.352028 10.137583 6.332115 8.996939 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359630277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0817061092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001305 -0.000001728 -0.000001306 2 9 0.000000881 -0.000001247 0.000001143 3 9 -0.000000575 0.000000892 0.000002741 4 8 -0.000000559 0.000000750 0.000000684 5 7 0.000000313 -0.000000523 0.000002319 6 7 0.000000058 -0.000000181 -0.000001453 7 7 -0.000000176 0.000000182 0.000002691 8 7 0.000000169 -0.000000625 0.000004221 9 7 -0.000000825 0.000001233 -0.000003444 10 6 -0.000000010 0.000000129 0.000000488 11 6 0.000000143 -0.000000296 -0.000000625 12 6 0.000000492 -0.000000735 0.000001254 13 6 -0.000000212 0.000000224 0.000001230 14 6 -0.000000378 0.000000607 -0.000001299 15 6 0.000000485 -0.000000608 -0.000001249 16 6 0.000000197 -0.000000322 0.000001157 17 6 -0.000000829 0.000001109 0.000001504 18 6 0.000000585 -0.000000698 -0.000001853 19 6 0.000000154 -0.000000198 0.000001933 20 6 -0.000000915 0.000001368 0.000002028 21 6 0.000000543 -0.000000853 0.000003230 22 6 0.000001122 -0.000001585 -0.000001908 23 6 -0.000000722 0.000000640 0.000002210 24 6 0.000000287 -0.000000273 -0.000002188 25 6 -0.000000062 0.000000224 0.000003695 26 6 0.000000552 -0.000000751 -0.000002790 27 6 -0.000000374 0.000000566 -0.000001988 28 6 0.000000339 -0.000000360 -0.000003095 29 6 -0.000000697 0.000000970 -0.000002276 30 6 -0.000000309 0.000000519 -0.000002880 31 6 -0.000000578 0.000000928 -0.000003164 32 1 0.000000557 -0.000000749 -0.000000585 33 1 0.000000564 -0.000000822 0.000000893 34 1 0.000000981 -0.000001342 0.000001105 35 1 -0.000000755 0.000001064 -0.000001312 36 1 -0.000000573 0.000000851 -0.000000878 37 1 -0.000000222 0.000000364 -0.000002087 38 1 -0.000000618 0.000000813 0.000001288 39 1 -0.000001198 0.000001621 0.000001356 40 1 0.000000450 -0.000000701 0.000002010 41 1 -0.000001494 0.000002015 0.000002287 42 1 0.000001065 -0.000001535 0.000003082 43 1 0.000001543 -0.000002133 -0.000002233 44 1 -0.000000603 0.000000737 0.000004253 45 1 0.000001096 -0.000001401 -0.000003099 46 1 -0.000000651 0.000000932 -0.000001452 47 1 0.000000604 -0.000000722 -0.000003613 48 1 -0.000001148 0.000001650 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000037 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= 1.14D-11 DEPred=-2.53D-11 R=-4.50D-01 Trust test=-4.50D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00202 0.00330 0.00380 0.00605 Eigenvalues --- 0.00669 0.01017 0.01226 0.01502 0.01554 Eigenvalues --- 0.01821 0.01904 0.01945 0.02044 0.02065 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02177 Eigenvalues --- 0.02188 0.02197 0.02200 0.02222 0.02231 Eigenvalues --- 0.02245 0.02258 0.02272 0.02333 0.02450 Eigenvalues --- 0.02485 0.02511 0.02747 0.03542 0.04076 Eigenvalues --- 0.04953 0.05200 0.05423 0.05617 0.05673 Eigenvalues --- 0.05684 0.05956 0.06644 0.06713 0.07059 Eigenvalues --- 0.07880 0.08519 0.08834 0.09230 0.12711 Eigenvalues --- 0.14135 0.14873 0.15528 0.15963 0.15975 Eigenvalues --- 0.16000 0.16004 0.16008 0.16012 0.16015 Eigenvalues --- 0.16043 0.16092 0.16165 0.16393 0.17293 Eigenvalues --- 0.17967 0.19848 0.21126 0.22083 0.22223 Eigenvalues --- 0.22483 0.22792 0.23285 0.23951 0.24229 Eigenvalues --- 0.24695 0.24802 0.24984 0.25038 0.25241 Eigenvalues --- 0.25411 0.25854 0.26052 0.26547 0.27916 Eigenvalues --- 0.28593 0.29127 0.30887 0.32220 0.32354 Eigenvalues --- 0.33186 0.33719 0.34257 0.34454 0.34477 Eigenvalues --- 0.34629 0.34680 0.34912 0.35201 0.35340 Eigenvalues --- 0.35368 0.35435 0.35491 0.35563 0.35613 Eigenvalues --- 0.35739 0.35920 0.36056 0.36208 0.36299 Eigenvalues --- 0.37712 0.41070 0.41932 0.42365 0.42654 Eigenvalues --- 0.43401 0.44787 0.45477 0.45929 0.46275 Eigenvalues --- 0.46591 0.46797 0.47341 0.47499 0.47798 Eigenvalues --- 0.49441 0.49529 0.49947 0.50519 0.52600 Eigenvalues --- 0.53281 0.54187 0.55614 0.56794 0.61477 Eigenvalues --- 0.63494 0.67505 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.61736318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53077 0.46923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 -0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 -0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 -0.00000 0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90093 0.00000 -0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 -0.00000 0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.91742 0.00000 -0.00000 0.00000 -0.00000 1.91742 A22 1.90173 0.00000 -0.00000 0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 -0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 -0.00000 0.00000 -0.00000 1.89643 A35 1.89368 0.00000 -0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12104 0.00000 -0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 0.00000 2.15532 A42 2.13215 0.00000 -0.00000 0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 0.00000 2.05817 A44 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 -0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 0.00000 2.06625 A52 2.12224 0.00000 -0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 -0.00000 0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10884 -0.00000 -0.00000 0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 0.00000 2.06871 A61 2.08500 0.00000 -0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 -0.00000 0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 0.00000 2.12247 A68 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 0.00000 2.09973 A71 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 0.00000 2.10862 A73 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.934899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632369 2.627218 2 9 0 -3.562716 -1.019393 1.751026 3 9 0 -6.953506 -0.906463 -1.481391 4 8 0 -0.769919 0.276133 -1.203119 5 7 0 -2.139456 1.986225 0.764320 6 7 0 1.556497 -1.068164 0.257566 7 7 0 -1.855724 2.696816 -0.348935 8 7 0 -3.727025 3.486206 0.631613 9 7 0 8.614130 0.926844 -1.746307 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582247 0.305328 12 6 0 -1.382474 0.793795 1.068548 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536015 -0.888552 15 6 0 0.489481 -1.405529 0.914392 16 6 0 -3.934363 -0.804113 0.467461 17 6 0 -3.417752 -0.207618 -1.772131 18 6 0 2.656133 -0.963916 1.077845 19 6 0 -5.274464 -0.974718 0.158351 20 6 0 -4.752258 -0.367603 -2.134345 21 6 0 -3.261646 2.458893 1.325459 22 6 0 2.412125 -1.233182 2.402277 23 6 0 -5.660248 -0.748765 -1.156408 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836589 3.584768 -0.383130 26 6 0 5.139769 -0.644749 1.221758 27 6 0 3.983330 -0.109720 -0.833260 28 6 0 6.342745 -0.258778 0.652453 29 6 0 5.180910 0.277409 -1.414439 30 6 0 6.368264 0.205824 -0.671543 31 6 0 7.606040 0.603033 -1.263880 32 1 0 -1.530800 -2.008693 1.069480 33 1 0 -0.332061 1.063933 1.199495 34 1 0 -1.766364 0.383441 2.001127 35 1 0 -0.133946 -2.135054 -1.652024 36 1 0 -1.794043 -2.674794 -1.326891 37 1 0 -0.424288 -3.510971 -0.570044 38 1 0 -0.985779 1.225717 -1.277561 39 1 0 -2.686394 0.084271 -2.517596 40 1 0 -5.988678 -1.270786 0.917950 41 1 0 -5.088637 -0.201821 -3.152058 42 1 0 -3.687844 2.036032 2.224127 43 1 0 3.095439 -1.208804 3.239825 44 1 0 -2.900930 4.328221 -1.165545 45 1 0 5.137316 -1.016728 2.241293 46 1 0 3.057958 -0.056547 -1.396696 47 1 0 7.264296 -0.319337 1.222359 48 1 0 5.204644 0.636832 -2.438261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545418 4.266741 6.301803 0.000000 5 N 4.998342 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058259 4.821428 7 N 5.869594 4.597159 6.344561 2.787169 1.350844 8 N 7.094657 4.645482 5.845554 4.734479 2.188133 9 N 9.345173 12.817752 15.677451 9.422253 11.093473 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593711 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109469 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255425 9.944755 4.298645 5.639088 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557356 21 C 5.884150 3.517133 5.730084 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040070 5.810712 23 C 7.506173 3.595282 1.342758 4.996791 4.854415 24 C 3.975696 7.624115 11.079010 5.079911 6.604501 25 C 7.016481 5.126420 6.190827 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453871 7.753605 27 C 4.966884 8.028004 10.984955 4.783205 6.665865 28 C 6.077045 9.995177 13.481953 7.370160 8.774981 29 C 6.285576 9.388976 12.192213 5.954579 7.826545 30 C 6.759459 10.295357 13.392632 7.158294 8.809815 31 C 8.183990 11.681739 14.639202 8.382555 10.049950 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241225 3.883499 7.410340 2.566106 2.075254 34 H 3.293694 2.292897 6.379516 3.357321 2.058593 35 H 4.400844 4.958015 6.931446 2.533732 5.181287 36 H 4.822374 3.916903 5.456273 3.126039 5.120310 37 H 3.893463 4.630881 7.088349 3.855179 5.911133 38 H 5.144988 4.566559 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781117 3.094366 5.749234 4.832964 2.128620 43 H 2.449356 6.825206 11.106871 6.073366 6.613658 44 H 7.958090 6.127097 6.627597 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959230 8.009406 46 H 4.893489 7.393819 10.047832 3.847179 5.987990 47 H 6.780615 10.862494 14.484505 8.413450 9.693089 48 H 7.109493 9.856968 12.293005 6.111553 8.124850 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985542 2.255300 0.000000 9 N 7.603009 10.709962 12.826104 0.000000 10 C 3.191374 2.945079 4.383167 10.308533 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572413 2.419651 3.596792 10.386202 1.549796 13 C 4.631538 3.311427 4.126004 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069518 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152559 4.298461 12.859302 2.570149 17 C 5.440898 3.591818 4.417915 12.085274 2.544956 18 C 1.375836 5.982768 7.794063 6.859192 4.382545 19 C 6.832321 5.042349 4.745354 14.146967 3.860726 20 C 6.783245 4.579111 4.853191 13.434526 3.840059 21 C 6.065891 2.199277 1.324150 12.361916 3.507353 22 C 2.314976 6.420949 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986918 14.384488 4.326827 24 C 2.449016 6.709745 8.678903 5.391732 5.485050 25 C 6.431134 1.323528 1.353623 11.833925 4.039404 26 C 3.734807 7.910123 9.799648 4.832235 6.781904 27 C 2.828079 6.496596 8.632851 4.832435 5.530944 28 C 4.870237 8.772298 10.743632 3.509834 7.876984 29 C 4.212189 7.516851 9.686796 3.509829 6.824559 30 C 5.063536 8.599017 10.694578 2.592084 7.898124 31 C 6.457914 9.733757 11.846685 1.163544 9.214378 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999953 2.717626 4.209000 9.419706 2.165626 34 H 4.023502 3.298860 3.917513 11.049579 2.202773 35 H 2.764487 5.292403 7.051509 9.268923 2.819166 36 H 4.039540 5.460256 6.747598 11.021695 2.763188 37 H 3.252039 6.374521 7.830232 10.137593 3.497063 38 H 3.752556 1.945065 4.033507 9.615992 1.929756 39 H 5.199208 3.495496 4.751167 11.358110 2.709281 40 H 7.576730 5.867553 5.275039 15.005660 4.724238 41 H 7.518902 5.168299 5.456344 13.820848 4.711611 42 H 6.403632 3.227065 2.154215 12.974329 3.908379 43 H 3.358867 7.255831 8.682851 7.738116 5.766218 44 H 7.142469 2.102567 2.149697 12.020951 4.873413 45 H 4.093908 8.330804 10.071943 5.636192 7.082134 46 H 2.452414 5.729143 7.918405 5.653347 4.739137 47 H 5.836997 9.733495 11.646471 3.491131 8.862298 48 H 4.845975 7.645758 9.864977 3.491060 7.149319 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827328 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404541 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740911 4.791953 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183264 6.522171 24 C 4.924596 5.528350 6.982784 5.318053 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680759 8.288422 6.583144 4.722122 27 C 5.200804 5.764119 6.971623 5.365786 4.115870 28 C 7.344291 7.807692 9.382832 7.655804 5.970289 29 C 6.562422 7.036326 8.237088 6.632497 5.501385 30 C 7.522430 7.965398 9.363140 7.679904 6.298551 31 C 8.895587 9.288164 10.656924 8.982966 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568644 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339662 6.867386 8.570084 6.883495 4.849144 46 H 4.547179 5.149558 6.111819 4.615963 3.709171 47 H 8.285590 8.719482 10.374908 8.627783 6.868244 48 H 7.027730 7.464079 8.476810 6.967871 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090198 6.840837 4.147681 4.709697 22 C 6.648723 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709851 1.467735 9.232575 9.085672 25 C 4.603357 4.080352 7.279765 5.198591 4.728401 26 C 9.106823 9.076653 2.508191 10.473584 10.449518 27 C 8.053814 7.461038 2.478592 9.350842 8.835713 28 C 10.293229 10.057263 3.777470 11.649732 11.440156 29 C 9.370135 8.619755 3.758572 10.646893 9.980086 30 C 10.414482 9.856386 4.267149 11.731817 11.230967 31 C 11.754084 11.065237 5.695662 13.054478 12.426881 32 H 2.755096 3.857359 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613346 5.446781 5.718559 34 H 2.909061 4.160999 4.714478 4.188935 5.155750 35 H 4.550471 3.809569 4.075327 5.572141 4.968433 36 H 3.361564 2.986910 5.339843 4.148437 3.837467 37 H 4.552375 4.617140 4.323428 5.521535 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084344 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590969 7.110534 3.981131 5.089864 43 H 7.567556 8.279115 2.219712 8.922194 9.548595 44 H 5.484117 4.605311 7.995027 5.958819 5.139723 45 H 9.245920 9.484273 2.740925 10.618171 10.833801 46 H 7.275059 6.488343 2.666107 8.525870 7.851137 47 H 11.234538 11.094396 4.655269 12.600879 12.476673 48 H 9.697474 8.689220 4.628207 10.915640 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835275 0.000000 24 C 7.860902 2.536322 9.745509 0.000000 25 C 2.089868 7.649846 5.229772 8.000704 0.000000 26 C 8.956959 3.029839 11.059243 1.403627 9.169884 27 C 7.984204 3.768229 9.670129 1.403630 7.769373 28 C 10.004149 4.411477 12.148412 2.425153 10.005272 29 C 9.140168 4.951301 10.892672 2.426028 8.733986 30 C 10.089574 5.212500 12.076069 2.799649 9.809678 31 C 11.324994 6.617337 13.335415 4.228188 10.895640 32 H 4.797987 4.233724 4.857400 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632136 3.889984 34 H 2.645731 4.498240 5.139479 5.982691 4.132621 35 H 6.304939 4.871673 5.719042 4.864291 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415583 37 H 6.876250 4.697686 5.948855 5.370266 7.496910 38 H 3.670968 5.579708 5.075817 5.536906 3.128997 39 H 4.553989 7.206644 3.374994 7.310132 4.102680 40 H 4.638241 8.531010 2.164101 9.965668 5.933371 41 H 5.519552 9.390195 2.146743 9.746188 5.203550 42 H 1.080768 6.923086 4.803487 8.248575 3.149764 43 H 7.584809 1.081203 9.808188 2.945842 8.443524 44 H 3.135220 8.478626 5.778383 8.579167 1.081218 45 H 9.135713 2.738510 11.322701 2.164574 9.573115 46 H 7.326320 4.029114 8.748944 2.148171 7.002299 47 H 10.886903 5.076504 13.148642 3.409850 10.947490 48 H 9.442646 5.892871 11.027643 3.411086 8.807685 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732452 4.912448 6.826555 6.151757 7.009386 34 H 7.025615 6.429303 8.245545 7.742218 8.564280 35 H 6.188029 4.660935 7.125907 5.841585 6.979957 36 H 7.661229 6.340450 8.715632 7.574505 8.680478 37 H 6.510339 5.573588 7.606839 6.817850 7.743619 38 H 6.875142 5.164576 7.722432 6.240679 7.449121 39 H 8.704198 6.881849 9.575607 7.946617 9.241727 40 H 11.150182 10.190964 12.375728 11.515061 12.545951 41 H 11.133137 9.364074 12.047989 10.426532 11.729438 42 H 9.279983 8.532220 10.409084 9.746113 10.623553 43 H 2.927462 4.311189 4.259347 5.312268 5.292576 44 H 9.751025 8.197486 10.478130 9.043625 10.156582 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324307 3.300744 0.000000 34 H 9.927257 2.577938 1.778457 0.000000 35 H 8.219194 3.061658 4.289979 4.727908 0.000000 36 H 9.955384 2.501116 4.743215 4.519875 1.775655 37 H 9.049453 2.483797 4.906069 4.855773 1.774296 38 H 8.614365 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310802 4.507702 4.621126 3.491362 40 H 13.895608 4.521078 6.125969 4.662368 6.452101 41 H 12.859542 5.808991 6.569867 6.159167 5.525980 42 H 11.906783 4.727139 3.640897 2.544183 6.712130 43 H 6.626585 5.172264 4.590864 5.263720 5.934396 44 H 11.148234 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842581 5.943785 7.048330 6.647915 46 H 4.597579 5.563237 4.414511 5.917167 3.817543 47 H 2.673750 8.957177 7.721308 9.091381 8.142045 48 H 2.673390 8.041720 6.638583 8.268453 6.066471 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822040 0.000000 39 H 3.134726 4.672885 2.394301 0.000000 40 H 4.960394 6.180209 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731283 2.501032 4.303223 42 H 6.195812 7.016226 4.496619 5.224577 4.234971 43 H 6.849165 5.674818 6.556677 8.261328 9.376361 44 H 7.091787 8.242652 3.647722 4.459280 6.724881 45 H 7.970248 6.712399 7.409669 9.223322 11.207298 46 H 5.513801 4.974177 4.243844 5.854386 9.416665 47 H 9.700534 8.515490 8.757885 10.637970 13.290570 48 H 7.821997 7.237361 6.325769 7.910759 11.840339 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433086 7.587722 0.000000 44 H 5.408657 4.166922 9.274825 0.000000 45 H 11.589755 9.338259 2.281057 10.236622 0.000000 46 H 8.334831 7.936945 4.777701 7.401890 4.298911 47 H 13.105125 11.247252 4.716004 11.429511 2.459396 48 H 10.352028 10.137651 6.332123 8.997027 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355961235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813391988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2421 763. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001253 -0.000001753 -0.000001447 2 9 0.000000837 -0.000001210 0.000000989 3 9 -0.000000716 0.000000876 0.000002712 4 8 -0.000000573 0.000000778 0.000000540 5 7 0.000000403 -0.000000572 0.000002291 6 7 0.000000158 -0.000000167 -0.000001383 7 7 -0.000000242 0.000000192 0.000002764 8 7 0.000000264 -0.000000371 0.000004014 9 7 -0.000000813 0.000001259 -0.000003443 10 6 -0.000000028 0.000000028 0.000000630 11 6 0.000000202 -0.000000210 -0.000000575 12 6 0.000000501 -0.000000704 0.000001206 13 6 -0.000000203 0.000000259 0.000001134 14 6 -0.000000378 0.000000553 -0.000001265 15 6 0.000000441 -0.000000619 -0.000001127 16 6 0.000000277 -0.000000390 0.000001462 17 6 -0.000000845 0.000001119 0.000001491 18 6 0.000000541 -0.000000697 -0.000001857 19 6 0.000000078 -0.000000185 0.000001873 20 6 -0.000001008 0.000001335 0.000002033 21 6 0.000000665 -0.000000992 0.000003215 22 6 0.000001183 -0.000001564 -0.000001968 23 6 -0.000000473 0.000000698 0.000002189 24 6 0.000000210 -0.000000299 -0.000002230 25 6 -0.000000235 0.000000176 0.000003762 26 6 0.000000618 -0.000000758 -0.000002846 27 6 -0.000000377 0.000000594 -0.000001920 28 6 0.000000323 -0.000000369 -0.000003159 29 6 -0.000000666 0.000000988 -0.000002228 30 6 -0.000000306 0.000000509 -0.000002842 31 6 -0.000000624 0.000000908 -0.000003165 32 1 0.000000537 -0.000000738 -0.000000579 33 1 0.000000556 -0.000000818 0.000000892 34 1 0.000000944 -0.000001372 0.000001118 35 1 -0.000000742 0.000001083 -0.000001329 36 1 -0.000000593 0.000000840 -0.000000901 37 1 -0.000000215 0.000000355 -0.000002099 38 1 -0.000000607 0.000000815 0.000001313 39 1 -0.000001176 0.000001620 0.000001357 40 1 0.000000460 -0.000000698 0.000002030 41 1 -0.000001476 0.000002008 0.000002314 42 1 0.000001010 -0.000001546 0.000003159 43 1 0.000001565 -0.000002118 -0.000002237 44 1 -0.000000598 0.000000716 0.000004278 45 1 0.000001081 -0.000001446 -0.000003071 46 1 -0.000000646 0.000000955 -0.000001457 47 1 0.000000586 -0.000000738 -0.000003628 48 1 -0.000001153 0.000001671 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000016 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= -5.28D-11 DEPred=-1.93D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00162 0.00223 0.00294 0.00336 0.00610 Eigenvalues --- 0.00664 0.01009 0.01250 0.01505 0.01551 Eigenvalues --- 0.01818 0.01907 0.01950 0.02047 0.02066 Eigenvalues --- 0.02123 0.02130 0.02164 0.02176 0.02177 Eigenvalues --- 0.02187 0.02197 0.02200 0.02222 0.02232 Eigenvalues --- 0.02245 0.02258 0.02272 0.02343 0.02445 Eigenvalues --- 0.02475 0.02512 0.02754 0.03601 0.04053 Eigenvalues --- 0.04942 0.05097 0.05441 0.05614 0.05671 Eigenvalues --- 0.05682 0.05960 0.06617 0.06707 0.07032 Eigenvalues --- 0.07848 0.08531 0.08845 0.09239 0.12642 Eigenvalues --- 0.13866 0.14845 0.15578 0.15958 0.15982 Eigenvalues --- 0.16001 0.16004 0.16010 0.16012 0.16021 Eigenvalues --- 0.16043 0.16089 0.16168 0.16396 0.17300 Eigenvalues --- 0.17969 0.19730 0.21403 0.22074 0.22228 Eigenvalues --- 0.22508 0.22783 0.22995 0.23851 0.24211 Eigenvalues --- 0.24604 0.24816 0.24988 0.25041 0.25256 Eigenvalues --- 0.25427 0.25857 0.26068 0.26498 0.27912 Eigenvalues --- 0.28504 0.29198 0.30873 0.32242 0.32387 Eigenvalues --- 0.33155 0.33770 0.34239 0.34453 0.34474 Eigenvalues --- 0.34630 0.34679 0.34943 0.35142 0.35341 Eigenvalues --- 0.35371 0.35428 0.35489 0.35562 0.35614 Eigenvalues --- 0.35749 0.35930 0.36073 0.36183 0.36294 Eigenvalues --- 0.37699 0.41009 0.41987 0.42283 0.42377 Eigenvalues --- 0.43404 0.44945 0.45536 0.45855 0.46192 Eigenvalues --- 0.46594 0.46837 0.47372 0.47509 0.47802 Eigenvalues --- 0.49427 0.49585 0.50008 0.50453 0.52590 Eigenvalues --- 0.53107 0.54050 0.55339 0.56704 0.61501 Eigenvalues --- 0.63502 0.67185 1.26161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.54969623D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62430228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.536251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632380 2.627218 2 9 0 -3.562714 -1.019384 1.751031 3 9 0 -6.953509 -0.906461 -1.481380 4 8 0 -0.769919 0.276121 -1.203125 5 7 0 -2.139447 1.986226 0.764308 6 7 0 1.556495 -1.068166 0.257568 7 7 0 -1.855714 2.696811 -0.348951 8 7 0 -3.727011 3.486212 0.631597 9 7 0 8.614122 0.926869 -1.746297 10 6 0 -1.497959 -0.215963 -0.101467 11 6 0 -0.872972 -1.582252 0.305330 12 6 0 -1.382469 0.793795 1.068541 13 6 0 -2.971774 -0.418664 -0.466348 14 6 0 -0.802246 -2.536024 -0.888546 15 6 0 0.489480 -1.405534 0.914394 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417755 -0.207626 -1.772130 18 6 0 2.656132 -0.963920 1.077845 19 6 0 -5.274465 -0.974712 0.158359 20 6 0 -4.752262 -0.367609 -2.134340 21 6 0 -3.261634 2.458901 1.325448 22 6 0 2.412125 -1.233192 2.402277 23 6 0 -5.660251 -0.748765 -1.156400 24 6 0 3.943308 -0.572075 0.491432 25 6 0 -2.836577 3.584767 -0.383148 26 6 0 5.139770 -0.644776 1.221750 27 6 0 3.983321 -0.109688 -0.833247 28 6 0 6.342745 -0.258798 0.652447 29 6 0 5.180900 0.277448 -1.414425 30 6 0 6.368259 0.205837 -0.671538 31 6 0 7.606033 0.603052 -1.263872 32 1 0 -1.530803 -2.008693 1.069485 33 1 0 -0.332054 1.063930 1.199485 34 1 0 -1.766359 0.383447 2.001121 35 1 0 -0.133949 -2.135068 -1.652018 36 1 0 -1.794047 -2.674803 -1.326884 37 1 0 -0.424295 -3.510980 -0.570033 38 1 0 -0.985777 1.225706 -1.277571 39 1 0 -2.686397 0.084258 -2.517597 40 1 0 -5.988678 -1.270775 0.917961 41 1 0 -5.088642 -0.201831 -3.152054 42 1 0 -3.687832 2.036045 2.224118 43 1 0 3.095440 -1.208814 3.239825 44 1 0 -2.900916 4.328216 -1.165566 45 1 0 5.137321 -1.016782 2.241276 46 1 0 3.057946 -0.056495 -1.396676 47 1 0 7.264300 -0.319378 1.222346 48 1 0 5.204630 0.636897 -2.438237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545424 4.266741 6.301802 0.000000 5 N 4.998350 3.468862 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687362 3.058257 4.821419 7 N 5.869602 4.597160 6.344563 2.787168 1.350844 8 N 7.094665 4.645485 5.845558 4.734478 2.188134 9 N 9.345172 12.817743 15.677449 9.422247 11.093450 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593719 2.916656 6.358417 2.409080 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109471 6.391007 2.829870 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255422 9.944754 4.298646 5.639082 19 C 6.554956 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517135 5.730086 4.167355 1.340747 22 C 1.712500 6.014028 10.144193 5.040075 5.810714 23 C 7.506173 3.595282 1.342758 4.996790 4.854416 24 C 3.975696 7.624110 11.079009 5.079909 6.604490 25 C 7.016490 5.126422 6.190830 3.986298 2.087577 26 C 4.702662 8.726609 12.394466 6.453875 7.753608 27 C 4.966883 8.027994 10.984953 4.783195 6.665833 28 C 6.077045 9.995174 13.481953 7.370162 8.774978 29 C 6.285575 9.388965 12.192211 5.954570 7.826512 30 C 6.759458 10.295350 13.392631 7.158290 8.809796 31 C 8.183989 11.681732 14.639201 8.382550 10.049929 32 H 2.797387 2.360487 6.093240 3.311205 4.052526 33 H 3.241235 3.883499 7.410340 2.566106 2.075254 34 H 3.293701 2.292896 6.379515 3.357321 2.058593 35 H 4.400841 4.958017 6.931450 2.533732 5.181286 36 H 4.822371 3.916907 5.456277 3.126037 5.120310 37 H 3.893456 4.630882 7.088351 3.855178 5.911133 38 H 5.144995 4.566559 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832433 40 H 6.973149 2.577306 2.611602 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781124 3.094368 5.749235 4.832965 2.128620 43 H 2.449357 6.825204 11.106871 6.073371 6.613661 44 H 7.958098 6.127099 6.627601 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959237 8.009422 46 H 4.893488 7.393806 10.047829 3.847161 5.987943 47 H 6.780615 10.862493 14.484506 8.413454 9.693094 48 H 7.109491 9.856955 12.293001 6.111538 8.124805 6 7 8 9 10 6 N 0.000000 7 N 5.117234 0.000000 8 N 6.985534 2.255300 0.000000 9 N 7.603009 10.709937 12.826074 0.000000 10 C 3.191370 2.945079 4.383168 10.308526 0.000000 11 C 2.483722 4.438946 5.825918 10.025458 1.556547 12 C 3.572405 2.419651 3.596792 10.386185 1.549796 13 C 4.631536 3.311428 4.126006 11.733785 1.531782 14 C 3.005302 5.365028 6.865305 10.069526 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501209 4.152560 4.298464 12.859296 2.570149 17 C 5.440897 3.591819 4.417917 12.085272 2.544956 18 C 1.375835 5.982763 7.794057 6.859192 4.382543 19 C 6.832319 5.042350 4.745357 14.146963 3.860726 20 C 6.783245 4.579113 4.853194 13.434525 3.840059 21 C 6.065883 2.199277 1.324150 12.361890 3.507354 22 C 2.314976 6.420952 7.943366 7.767967 4.753130 23 C 7.360892 5.196004 4.986921 14.384486 4.326827 24 C 2.449016 6.709734 8.678891 5.391732 5.485047 25 C 6.431126 1.323528 1.353623 11.833896 4.039405 26 C 3.734805 7.910127 9.799650 4.832235 6.781905 27 C 2.828081 6.496562 8.632815 4.832435 5.530934 28 C 4.870236 8.772295 10.743627 3.509834 7.876983 29 C 4.212190 7.516814 9.686757 3.509829 6.824549 30 C 5.063536 8.598997 10.694554 2.592084 7.898119 31 C 6.457915 9.733733 11.846658 1.163544 9.214371 32 H 3.327944 4.925373 5.933723 10.930035 2.141516 33 H 2.999943 2.717626 4.209000 9.419686 2.165626 34 H 4.023495 3.298860 3.917513 11.049563 2.202773 35 H 2.764489 5.292402 7.051510 9.268932 2.819166 36 H 4.039542 5.460255 6.747600 11.021703 2.763188 37 H 3.252045 6.374521 7.830234 10.137607 3.497063 38 H 3.752552 1.945064 4.033506 9.615980 1.929756 39 H 5.199207 3.495497 4.751168 11.358109 2.709281 40 H 7.576728 5.867554 5.275043 15.005655 4.724238 41 H 7.518903 5.168301 5.456347 13.820848 4.711611 42 H 6.403625 3.227065 2.154215 12.974303 3.908380 43 H 3.358867 7.255835 8.682854 7.738114 5.766221 44 H 7.142461 2.102567 2.149697 12.020919 4.873413 45 H 4.093904 8.330821 10.071961 5.636192 7.082139 46 H 2.452419 5.729091 7.918353 5.653347 4.739121 47 H 5.836996 9.733500 11.646477 3.491131 8.862300 48 H 4.845977 7.645707 9.864922 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827330 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404536 5.861327 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851231 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504050 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528341 6.982782 5.318056 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135908 26 C 6.154003 6.680760 8.288422 6.583139 4.722120 27 C 5.200806 5.764094 6.971616 5.365801 4.115871 28 C 7.344290 7.807690 9.382831 7.655802 5.970288 29 C 6.562424 7.036301 8.237081 6.632511 5.501386 30 C 7.522430 7.965384 9.363136 7.679911 6.298551 31 C 8.895587 9.288148 10.656920 8.982974 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745509 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635903 6.479560 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711731 6.238518 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339658 6.867397 8.570087 6.883482 4.849141 46 H 4.547183 5.149521 6.111808 4.615988 3.709174 47 H 8.285588 8.719485 10.374910 8.627777 6.868243 48 H 7.027733 7.464046 8.476800 6.967893 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440339 4.090199 6.840831 4.147683 4.709699 22 C 6.648722 7.243270 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709850 1.467735 9.232572 9.085672 25 C 4.603359 4.080353 7.279760 5.198594 4.728404 26 C 9.106823 9.076654 2.508191 10.473583 10.449520 27 C 8.053806 7.461034 2.478592 9.350837 8.835710 28 C 10.293227 10.057264 3.777470 11.649730 11.440157 29 C 9.370128 8.619751 3.758571 10.646887 9.980084 30 C 10.414477 9.856385 4.267149 11.731813 11.230967 31 C 11.754079 11.065235 5.695662 13.054474 12.426880 32 H 2.755095 3.857357 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613340 5.446781 5.718560 34 H 2.909060 4.160998 4.714473 4.188934 5.155749 35 H 4.550474 3.809572 4.075327 5.572145 4.968436 36 H 3.361568 2.986910 5.339844 4.148441 3.837468 37 H 4.552377 4.617141 4.323430 5.521536 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348594 4.590970 7.110528 3.981133 5.089865 43 H 7.567555 8.279117 2.219712 8.922194 9.548597 44 H 5.484120 4.605313 7.995022 5.958821 5.139725 45 H 9.245922 9.484275 2.740924 10.618172 10.833803 46 H 7.275049 6.488337 2.666108 8.525862 7.851133 47 H 11.234538 11.094398 4.655269 12.600879 12.476675 48 H 9.697464 8.689214 4.628206 10.915632 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711905 8.835275 0.000000 24 C 7.860890 2.536321 9.745507 0.000000 25 C 2.089868 7.649849 5.229775 8.000692 0.000000 26 C 8.956961 3.029839 11.059243 1.403627 9.169887 27 C 7.984171 3.768227 9.670125 1.403630 7.769337 28 C 10.004145 4.411477 12.148411 2.425153 10.005269 29 C 9.140132 4.951299 10.892669 2.426028 8.733946 30 C 10.089553 5.212498 12.076067 2.799649 9.809655 31 C 11.324970 6.617335 13.335413 4.228188 10.895613 32 H 4.797988 4.233724 4.857398 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632124 3.889984 34 H 2.645731 4.498241 5.139478 5.982682 4.132621 35 H 6.304940 4.871672 5.719046 4.864294 6.452189 36 H 5.961844 5.803169 4.322756 6.375342 6.415584 37 H 6.876251 4.697683 5.948856 5.370273 7.496910 38 H 3.670967 5.579713 5.075817 5.536901 3.128996 39 H 4.553989 7.206647 3.374994 7.310132 4.102681 40 H 4.638243 8.531008 2.164101 9.965664 5.933373 41 H 5.519553 9.390197 2.146743 9.746189 5.203553 42 H 1.080768 6.923087 4.803488 8.248564 3.149764 43 H 7.584811 1.081203 9.808188 2.945840 8.443528 44 H 3.135220 8.478630 5.778386 8.579155 1.081218 45 H 9.135730 2.738512 11.322702 2.164574 9.573134 46 H 7.326273 4.029112 8.748938 2.148172 7.002245 47 H 10.886907 5.076505 13.148643 3.409850 10.947496 48 H 9.442598 5.892868 11.027638 3.411086 8.807629 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732454 4.912417 6.826552 6.151727 7.009368 34 H 7.025616 6.429280 8.245542 7.742196 8.564266 35 H 6.188023 4.660951 7.125904 5.841601 6.979963 36 H 7.661225 6.340463 8.715630 7.574518 8.680484 37 H 6.510333 5.573612 7.606837 6.817873 7.743631 38 H 6.875146 5.164556 7.722432 6.240659 7.449111 39 H 8.704200 6.881846 9.575609 7.946614 9.241727 40 H 11.150181 10.190958 12.375726 11.515055 12.545947 41 H 11.133138 9.364073 12.047991 10.426531 11.729438 42 H 9.279984 8.532189 10.409080 9.746080 10.623533 43 H 2.927464 4.311186 4.259348 5.312264 5.292573 44 H 9.751028 8.197448 10.478127 9.043583 10.156558 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324287 3.300744 0.000000 34 H 9.927242 2.577939 1.778457 0.000000 35 H 8.219202 3.061658 4.289977 4.727907 0.000000 36 H 9.955391 2.501116 4.743214 4.519876 1.775655 37 H 9.049466 2.483797 4.906068 4.855773 1.774296 38 H 8.614353 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310800 4.507703 4.621126 3.491365 40 H 13.895603 4.521077 6.125969 4.662367 6.452105 41 H 12.859542 5.808989 6.569868 6.159166 5.525983 42 H 11.906760 4.727141 3.640897 2.544184 6.712132 43 H 6.626582 5.172264 4.590868 5.263722 5.934394 44 H 11.148205 6.857775 4.779966 5.184239 7.047466 45 H 4.583063 6.842577 5.943800 7.048340 6.647901 46 H 4.597579 5.563241 4.414465 5.917136 3.817573 47 H 2.673750 8.957175 7.721312 9.091383 8.142038 48 H 2.673390 8.041724 6.638543 8.268423 6.066494 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134725 4.672885 2.394302 0.000000 40 H 4.960399 6.180211 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195815 7.016228 4.496618 5.224577 4.234974 43 H 6.849163 5.674815 6.556682 8.261331 9.376359 44 H 7.091787 8.242652 3.647721 4.459281 6.724884 45 H 7.970236 6.712381 7.409680 9.223325 11.207298 46 H 5.513823 4.974214 4.243810 5.854380 9.416657 47 H 9.700528 8.515482 8.757890 10.637973 13.290570 48 H 7.822016 7.237394 6.325740 7.910754 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433088 7.587724 0.000000 44 H 5.408660 4.166922 9.274829 0.000000 45 H 11.589756 9.338275 2.281064 10.236641 0.000000 46 H 8.334829 7.936901 4.777696 7.401834 4.298911 47 H 13.105127 11.247256 4.716006 11.429517 2.459397 48 H 10.352026 10.137606 6.332117 8.996967 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358308987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815739756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2331 2244. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001305 -0.000001738 -0.000001353 2 9 0.000000858 -0.000001227 0.000001068 3 9 -0.000000669 0.000000880 0.000002716 4 8 -0.000000557 0.000000758 0.000000626 5 7 0.000000269 -0.000000507 0.000002397 6 7 0.000000090 -0.000000178 -0.000001444 7 7 -0.000000141 0.000000175 0.000002667 8 7 0.000000261 -0.000000580 0.000004168 9 7 -0.000000804 0.000001250 -0.000003448 10 6 -0.000000059 0.000000057 0.000000531 11 6 0.000000154 -0.000000254 -0.000000624 12 6 0.000000518 -0.000000760 0.000001212 13 6 -0.000000236 0.000000242 0.000001194 14 6 -0.000000388 0.000000580 -0.000001270 15 6 0.000000497 -0.000000602 -0.000001193 16 6 0.000000247 -0.000000349 0.000001255 17 6 -0.000000792 0.000001116 0.000001542 18 6 0.000000534 -0.000000702 -0.000001848 19 6 0.000000115 -0.000000190 0.000001891 20 6 -0.000000972 0.000001353 0.000002018 21 6 0.000000578 -0.000000900 0.000003200 22 6 0.000001124 -0.000001587 -0.000001903 23 6 -0.000000571 0.000000661 0.000002254 24 6 0.000000256 -0.000000285 -0.000002212 25 6 -0.000000198 0.000000250 0.000003726 26 6 0.000000646 -0.000000746 -0.000002804 27 6 -0.000000355 0.000000597 -0.000001998 28 6 0.000000327 -0.000000311 -0.000003263 29 6 -0.000000549 0.000000970 -0.000002196 30 6 -0.000000238 0.000000528 -0.000002890 31 6 -0.000000797 0.000000858 -0.000003076 32 1 0.000000555 -0.000000744 -0.000000581 33 1 0.000000572 -0.000000811 0.000000893 34 1 0.000000959 -0.000001353 0.000001120 35 1 -0.000000748 0.000001075 -0.000001321 36 1 -0.000000577 0.000000843 -0.000000889 37 1 -0.000000216 0.000000360 -0.000002099 38 1 -0.000000611 0.000000823 0.000001297 39 1 -0.000001196 0.000001623 0.000001353 40 1 0.000000460 -0.000000700 0.000002016 41 1 -0.000001486 0.000002015 0.000002293 42 1 0.000001062 -0.000001524 0.000003080 43 1 0.000001554 -0.000002124 -0.000002230 44 1 -0.000000597 0.000000728 0.000004264 45 1 0.000001079 -0.000001411 -0.000003067 46 1 -0.000000664 0.000000927 -0.000001463 47 1 0.000000567 -0.000000722 -0.000003606 48 1 -0.000001168 0.000001634 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000035 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= 4.59D-11 DEPred=-2.54D-12 R=-1.81D+01 Trust test=-1.81D+01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00200 0.00326 0.00378 0.00607 Eigenvalues --- 0.00667 0.01020 0.01242 0.01500 0.01555 Eigenvalues --- 0.01821 0.01905 0.01947 0.02046 0.02065 Eigenvalues --- 0.02123 0.02130 0.02165 0.02173 0.02177 Eigenvalues --- 0.02188 0.02197 0.02199 0.02222 0.02232 Eigenvalues --- 0.02245 0.02258 0.02273 0.02338 0.02445 Eigenvalues --- 0.02487 0.02511 0.02746 0.03551 0.04074 Eigenvalues --- 0.04951 0.05171 0.05421 0.05617 0.05673 Eigenvalues --- 0.05684 0.05959 0.06645 0.06713 0.07077 Eigenvalues --- 0.07878 0.08509 0.08852 0.09237 0.12713 Eigenvalues --- 0.14125 0.14891 0.15572 0.15964 0.15977 Eigenvalues --- 0.16001 0.16004 0.16009 0.16012 0.16018 Eigenvalues --- 0.16042 0.16089 0.16165 0.16394 0.17293 Eigenvalues --- 0.17972 0.19811 0.21193 0.22091 0.22264 Eigenvalues --- 0.22485 0.22802 0.23263 0.23939 0.24237 Eigenvalues --- 0.24681 0.24801 0.24987 0.25043 0.25246 Eigenvalues --- 0.25408 0.25857 0.26080 0.26551 0.27920 Eigenvalues --- 0.28605 0.29174 0.30929 0.32235 0.32401 Eigenvalues --- 0.33202 0.33738 0.34260 0.34455 0.34477 Eigenvalues --- 0.34629 0.34701 0.34926 0.35196 0.35339 Eigenvalues --- 0.35370 0.35430 0.35487 0.35563 0.35606 Eigenvalues --- 0.35738 0.35924 0.36079 0.36217 0.36303 Eigenvalues --- 0.37765 0.41193 0.42162 0.42370 0.42711 Eigenvalues --- 0.43420 0.44832 0.45497 0.45929 0.46160 Eigenvalues --- 0.46582 0.46799 0.47325 0.47494 0.47799 Eigenvalues --- 0.49443 0.49576 0.49967 0.50473 0.52596 Eigenvalues --- 0.53320 0.54175 0.55574 0.56827 0.61566 Eigenvalues --- 0.63486 0.67463 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.92252591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24876055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00001 0.00001 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23615 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94627 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 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D83 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12646 -0.00000 0.00000 -0.00001 -0.00001 -3.12647 D87 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D88 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96799 -0.00000 0.00000 -0.00008 -0.00008 -2.96807 D90 0.17563 -0.00000 0.00000 -0.00008 -0.00008 0.17554 D91 0.18812 -0.00000 0.00000 -0.00009 -0.00009 0.18802 D92 -2.95145 -0.00000 0.00000 -0.00009 -0.00009 -2.95155 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00001 -0.00001 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 0.00000 0.00000 -0.00001 -0.00001 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12125 D105 3.13349 0.00000 0.00000 0.00001 0.00001 3.13349 D106 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00001 0.00001 -0.00613 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00001 0.00001 3.12498 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-3.406174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762065 -1.632318 2.627225 2 9 0 -3.562729 -1.019450 1.751003 3 9 0 -6.953485 -0.906485 -1.481449 4 8 0 -0.769916 0.276177 -1.203079 5 7 0 -2.139496 1.986223 0.764364 6 7 0 1.556507 -1.068156 0.257565 7 7 0 -1.855746 2.696838 -0.348871 8 7 0 -3.727075 3.486193 0.631652 9 7 0 8.614157 0.926741 -1.746355 10 6 0 -1.497966 -0.215941 -0.101444 11 6 0 -0.872963 -1.582231 0.305331 12 6 0 -1.382509 0.793794 1.068587 13 6 0 -2.971771 -0.418654 -0.466350 14 6 0 -0.802230 -2.535980 -0.888562 15 6 0 0.489488 -1.405506 0.914393 16 6 0 -3.934365 -0.804144 0.467439 17 6 0 -3.417739 -0.207581 -1.772131 18 6 0 2.656142 -0.963893 1.077844 19 6 0 -5.274461 -0.974760 0.158311 20 6 0 -4.752238 -0.367576 -2.134363 21 6 0 -3.261701 2.458871 1.325488 22 6 0 2.412127 -1.233135 2.402281 23 6 0 -5.660234 -0.748778 -1.156446 24 6 0 3.943322 -0.572074 0.491423 25 6 0 -2.836618 3.584782 -0.383072 26 6 0 5.139769 -0.644667 1.221776 27 6 0 3.983356 -0.109822 -0.833302 28 6 0 6.342749 -0.258722 0.652460 29 6 0 5.180939 0.277281 -1.414493 30 6 0 6.368283 0.205775 -0.671573 31 6 0 7.606062 0.602954 -1.263921 32 1 0 -1.530788 -2.008693 1.069479 33 1 0 -0.332100 1.063940 1.199555 34 1 0 -1.766411 0.383425 2.001153 35 1 0 -0.133954 -2.134996 -1.652039 36 1 0 -1.794033 -2.674778 -1.326889 37 1 0 -0.424248 -3.510933 -0.570073 38 1 0 -0.985781 1.225761 -1.277507 39 1 0 -2.686378 0.084339 -2.517581 40 1 0 -5.988678 -1.270859 0.917895 41 1 0 -5.088608 -0.201770 -3.152075 42 1 0 -3.687915 2.035986 2.224138 43 1 0 3.095439 -1.208748 3.239831 44 1 0 -2.900950 4.328250 -1.165472 45 1 0 5.137307 -1.016559 2.241343 46 1 0 3.057993 -0.056708 -1.396758 47 1 0 7.264291 -0.319218 1.222387 48 1 0 5.204684 0.636623 -2.438343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455021 0.000000 3 F 8.771417 4.686015 0.000000 4 O 4.545388 4.266738 6.301802 0.000000 5 N 4.998315 3.468879 6.048631 2.944629 0.000000 6 N 2.562168 5.332851 8.687363 3.058260 4.821464 7 N 5.869555 4.597180 6.344574 2.787167 1.350844 8 N 7.094635 4.645512 5.845557 4.734472 2.188133 9 N 9.345177 12.817789 15.677448 9.422272 11.093568 10 C 3.815691 2.887981 5.669565 1.409197 2.451675 11 C 2.840250 3.105081 6.373537 2.395746 3.814274 12 C 3.593685 2.916661 6.358413 2.409079 1.444807 13 C 4.998472 2.372097 4.137929 2.423577 2.826796 14 C 3.952769 4.109443 6.390987 2.829875 4.997077 15 C 1.749153 4.155649 7.834982 2.982926 4.293937 16 C 5.235170 1.353516 3.594959 3.737842 3.331046 17 C 6.233376 3.618374 3.615863 2.751147 3.588940 18 C 2.536711 6.255444 9.944758 4.298635 5.639113 19 C 6.554965 2.338523 2.347892 4.869204 4.354621 20 C 7.394581 4.115330 2.358433 4.140120 4.557347 21 C 5.884134 3.517157 5.730077 4.167349 1.340747 22 C 1.712499 6.014044 10.144199 5.040044 5.810707 23 C 7.506179 3.595281 1.342758 4.996790 4.854414 24 C 3.975697 7.624138 11.079010 5.079910 6.604548 25 C 7.016448 5.126448 6.190841 3.986294 2.087577 26 C 4.702663 8.726626 12.394466 6.453856 7.753613 27 C 4.966887 8.028042 10.984957 4.783234 6.665978 28 C 6.077047 9.995198 13.481951 7.370152 8.775008 29 C 6.285580 9.389015 12.192213 5.954610 7.826664 30 C 6.759463 10.295389 13.392630 7.158306 8.809893 31 C 8.183994 11.681774 14.639199 8.382571 10.050039 32 H 2.797392 2.360479 6.093255 3.311205 4.052527 33 H 3.241179 3.883500 7.410338 2.566107 2.075254 34 H 3.293687 2.292900 6.379509 3.357322 2.058593 35 H 4.400868 4.957986 6.931403 2.533725 5.181278 36 H 4.822383 3.916862 5.456253 3.126064 5.120314 37 H 3.893488 4.630868 7.088349 3.855176 5.911136 38 H 5.144951 4.566564 6.340470 0.976651 2.465481 39 H 6.427107 4.495236 4.501500 2.331854 3.832415 40 H 6.973162 2.577306 2.611603 5.841860 5.044637 41 H 8.347284 5.199719 2.601034 4.762155 5.368712 42 H 5.781111 3.094385 5.749214 4.832956 2.128619 43 H 2.449354 6.825221 11.106878 6.073337 6.613647 44 H 7.958052 6.127126 6.627619 4.578429 3.128764 45 H 4.435179 8.713843 12.651425 6.959202 8.009371 46 H 4.893493 7.393864 10.047835 3.847234 5.988147 47 H 6.780615 10.862509 14.484501 8.413433 9.693093 48 H 7.109497 9.857014 12.293003 6.111599 8.125007 6 7 8 9 10 6 N 0.000000 7 N 5.117266 0.000000 8 N 6.985576 2.255300 0.000000 9 N 7.603008 10.710045 12.826212 0.000000 10 C 3.191389 2.945082 4.383167 10.308563 0.000000 11 C 2.483722 4.438950 5.825922 10.025457 1.556549 12 C 3.572454 2.419652 3.596792 10.386284 1.549795 13 C 4.631545 3.311436 4.126006 11.733807 1.531781 14 C 3.005287 5.365030 6.865300 10.069488 2.546800 15 C 1.297596 4.891338 6.464369 8.861670 2.529222 16 C 5.501220 4.152577 4.298479 12.859325 2.570146 17 C 5.440898 3.591816 4.417899 12.085275 2.544955 18 C 1.375837 5.982775 7.794088 6.859194 4.382552 19 C 6.832327 5.042368 4.745372 14.146984 3.860724 20 C 6.783244 4.579114 4.853177 13.434520 3.840058 21 C 6.065930 2.199277 1.324150 12.362025 3.507351 22 C 2.314975 6.420924 7.943361 7.767973 4.753120 23 C 7.360895 5.196015 4.986920 14.384491 4.326825 24 C 2.449015 6.709774 8.678951 5.391734 5.485065 25 C 6.431158 1.323528 1.353624 11.834017 4.039406 26 C 3.734811 7.910108 9.799651 4.832235 6.781905 27 C 2.828073 6.496701 8.632969 4.832436 5.530983 28 C 4.870240 8.772303 10.743657 3.509833 7.876992 29 C 4.212184 7.516963 9.686926 3.509831 6.824598 30 C 5.063535 8.599080 10.694662 2.592084 7.898149 31 C 6.457914 9.733831 11.846783 1.163544 9.214405 32 H 3.327942 4.925376 5.933729 10.930031 2.141518 33 H 3.000002 2.717623 4.209000 9.419805 2.165626 34 H 4.023552 3.298859 3.917513 11.049669 2.202774 35 H 2.764488 5.292393 7.051490 9.268904 2.819157 36 H 4.039535 5.460273 6.747599 11.021675 2.763196 37 H 3.252005 6.374522 7.830235 10.137522 3.497064 38 H 3.752564 1.945063 4.033501 9.616031 1.929757 39 H 5.199207 3.495483 4.751139 11.358104 2.709282 40 H 7.576736 5.867576 5.275066 15.005681 4.724235 41 H 7.518898 5.168296 5.456321 13.820831 4.711609 42 H 6.403676 3.227064 2.154216 12.974444 3.908373 43 H 3.358867 7.255799 8.682843 7.738127 5.766208 44 H 7.142489 2.102568 2.149697 12.021038 4.873416 45 H 4.093919 8.330745 10.071899 5.636190 7.082124 46 H 2.452401 5.729303 7.918569 5.653348 4.739193 47 H 5.837002 9.733474 11.646469 3.491129 8.862298 48 H 4.845967 7.645917 9.865153 3.491062 7.149369 11 12 13 14 15 11 C 0.000000 12 C 2.547095 0.000000 13 C 2.520793 2.520281 0.000000 14 C 1.529713 3.905708 3.060759 0.000000 15 C 1.502818 2.892243 3.854951 2.489409 0.000000 16 C 3.162891 3.070302 1.395404 3.827306 4.486856 17 C 3.561095 3.635188 1.395888 3.611513 4.890691 18 C 3.665201 4.404571 5.861333 4.277680 2.217234 19 C 4.445652 4.370775 2.449864 4.851206 5.829263 20 C 4.740915 4.791946 2.440274 4.675101 6.152065 21 C 4.803883 2.523855 3.402190 5.991624 5.401280 22 C 3.912913 4.504048 6.154574 4.781124 2.437224 23 C 5.074386 5.062532 2.795182 5.183248 6.522173 24 C 4.924596 5.528398 6.982792 5.318040 3.578056 25 C 5.570266 3.465741 4.006583 6.469775 6.135908 26 C 6.154010 6.680774 8.288422 6.583156 4.722126 27 C 5.200799 5.764218 6.971644 5.365737 4.115866 28 C 7.344295 7.807724 9.382835 7.655806 5.970292 29 C 6.562416 7.036428 8.237110 6.632447 5.501381 30 C 7.522429 7.965469 9.363153 7.679880 6.298551 31 C 8.895586 9.288241 10.656940 8.982938 7.708735 32 H 1.094772 2.806407 2.638831 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188160 2.618108 34 H 2.745517 1.088790 2.860908 4.219363 3.077402 35 H 2.164019 4.187899 3.522057 1.090998 2.739965 36 H 2.169371 4.235404 2.686575 1.093192 3.442218 37 H 2.165079 4.704694 4.007845 1.093086 2.733382 38 H 3.225357 2.418293 2.703005 3.786248 3.728862 39 H 3.746300 3.881237 2.131196 3.615217 4.907567 40 H 5.161660 5.049980 3.426969 5.635873 6.479566 41 H 5.624144 5.704411 3.426537 5.380062 7.007161 42 H 4.969635 2.862383 3.711717 6.238506 5.568662 43 H 4.949646 5.364373 7.153396 5.830695 3.498193 44 H 6.419484 4.448489 4.798634 7.183242 6.978314 45 H 6.339675 6.867367 8.570078 6.883534 4.849154 46 H 4.547168 5.149692 6.111851 4.615883 3.709163 47 H 8.285595 8.719495 10.374906 8.627798 6.868248 48 H 7.027720 7.464206 8.476838 6.967801 6.135487 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620642 6.751770 0.000000 19 C 1.385831 2.786141 7.983741 0.000000 20 C 2.762043 1.392012 8.096787 2.428526 0.000000 21 C 3.440347 4.090178 6.840870 4.147689 4.709678 22 C 6.648730 7.243260 1.373377 8.011604 8.523994 23 C 2.370378 2.387623 8.613967 1.388695 1.387837 24 C 7.881141 7.709848 1.467735 9.232586 9.085667 25 C 4.603378 4.080344 7.279776 5.198615 4.728399 26 C 9.106831 9.076644 2.508192 10.473591 10.449510 27 C 8.053839 7.461043 2.478591 9.350860 8.835712 28 C 10.293240 10.057255 3.777471 11.649740 11.440147 29 C 9.370161 8.619760 3.758572 10.646911 9.980084 30 C 10.414501 9.856385 4.267151 11.731831 11.230961 31 C 11.754105 11.065236 5.695664 13.054493 12.426874 32 H 2.755100 3.857374 4.315328 3.989277 4.830695 33 H 4.123354 4.468652 3.613379 5.446780 5.718555 34 H 2.909059 4.160991 4.714524 4.188932 5.155740 35 H 4.550437 3.809539 4.075338 5.572102 4.968396 36 H 3.361533 2.986925 5.339843 4.148404 3.837470 37 H 4.552368 4.617149 4.323407 5.521529 5.573078 38 H 3.982399 2.865928 4.858587 5.029576 4.178412 39 H 3.355178 1.084344 6.524446 3.870434 2.149153 40 H 2.154283 3.869952 8.651747 1.083858 3.414818 41 H 3.846559 2.167045 8.857438 3.404513 1.084608 42 H 3.348592 4.590943 7.110578 3.981125 5.089835 43 H 7.567563 8.279106 2.219712 8.922205 9.548590 44 H 5.484142 4.605309 7.995030 5.958848 5.139727 45 H 9.245923 9.484262 2.740928 10.618177 10.833794 46 H 7.275092 6.488357 2.666107 8.525892 7.851141 47 H 11.234544 11.094384 4.655269 12.600884 12.476661 48 H 9.697505 8.689229 4.628206 10.915661 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854394 0.000000 23 C 4.711896 8.835279 0.000000 24 C 7.860958 2.536323 9.745511 0.000000 25 C 2.089868 7.649826 5.229785 8.000736 0.000000 26 C 8.956975 3.029837 11.059242 1.403627 9.169871 27 C 7.984323 3.768234 9.670135 1.403630 7.769482 28 C 10.004186 4.411478 12.148410 2.425154 10.005279 29 C 9.140296 4.951307 10.892677 2.426029 8.734107 30 C 10.089663 5.212504 12.076071 2.799651 9.809747 31 C 11.325094 6.617342 13.335417 4.228190 10.895722 32 H 4.797992 4.233725 4.857412 5.688928 5.924699 33 H 3.247192 3.775432 6.101286 4.632194 3.889983 34 H 2.645731 4.498261 5.139472 5.982751 4.132621 35 H 6.304925 4.871693 5.719001 4.864292 6.452172 36 H 5.961837 5.803174 4.322734 6.375333 6.415595 37 H 6.876253 4.697688 5.948855 5.370227 7.496911 38 H 3.670961 5.579677 5.075822 5.536911 3.128992 39 H 4.553963 7.206632 3.374994 7.310124 4.102658 40 H 4.638256 8.531023 2.164101 9.965681 5.933401 41 H 5.519526 9.390187 2.146744 9.746177 5.203539 42 H 1.080768 6.923106 4.803467 8.248639 3.149765 43 H 7.584812 1.081203 9.808192 2.945845 8.443498 44 H 3.135220 8.478600 5.778403 8.579192 1.081218 45 H 9.135685 2.738505 11.322701 2.164575 9.573054 46 H 7.326479 4.029121 8.748953 2.148171 7.002460 47 H 10.886915 5.076503 13.148638 3.409850 10.947469 48 H 9.442812 5.892877 11.027649 3.411087 8.807856 26 27 28 29 30 26 C 0.000000 27 C 2.417994 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793134 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451522 1.428540 32 H 6.810293 6.134498 8.076439 7.512860 8.386325 33 H 5.732467 4.912574 6.826591 6.151884 7.009472 34 H 7.025647 6.429405 8.245592 7.742324 8.564360 35 H 6.188057 4.660891 7.125924 5.841541 6.979943 36 H 7.661244 6.340415 8.715639 7.574468 8.680462 37 H 6.510337 5.573493 7.606820 6.817752 7.743558 38 H 6.875121 5.164633 7.722423 6.240739 7.449147 39 H 8.704184 6.881850 9.575593 7.946617 9.241720 40 H 11.150193 10.190984 12.375741 11.515082 12.545969 41 H 11.133123 9.364064 12.047973 10.426518 11.729422 42 H 9.280012 8.532340 10.409133 9.746243 10.623649 43 H 2.927459 4.311200 4.259350 5.312281 5.292586 44 H 9.751001 8.197590 10.478127 9.043743 10.156644 45 H 1.085277 3.406936 2.133532 3.878281 3.390351 46 H 3.396499 1.084712 3.876818 2.149131 3.398942 47 H 2.149304 3.877401 1.085227 3.413108 2.159984 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324400 3.300733 0.000000 34 H 9.927344 2.577937 1.778456 0.000000 35 H 8.219177 3.061659 4.289993 4.727913 0.000000 36 H 9.955365 2.501110 4.743224 4.519870 1.775655 37 H 9.049386 2.483805 4.906071 4.855783 1.774295 38 H 8.614398 4.033246 2.566968 3.473978 3.487201 39 H 10.381472 4.310820 4.507698 4.621120 3.491343 40 H 13.895627 4.521080 6.125969 4.662365 6.452060 41 H 12.859524 5.809008 6.569861 6.159156 5.525945 42 H 11.906891 4.727140 3.640898 2.544181 6.712113 43 H 6.626596 5.172264 4.590845 5.263736 5.934417 44 H 11.148310 6.857783 4.779965 5.184239 7.047450 45 H 4.583061 6.842593 5.943754 7.048331 6.647971 46 H 4.597579 5.563225 4.414683 5.917295 3.817457 47 H 2.673750 8.957182 7.721321 9.091411 8.142076 48 H 2.673390 8.041710 6.638741 8.268579 6.066400 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983706 4.822039 0.000000 39 H 3.134765 4.672901 2.394297 0.000000 40 H 4.960351 6.180199 6.006819 4.954214 0.000000 41 H 4.505696 6.274834 4.731283 2.501030 4.303223 42 H 6.195795 7.016227 4.496611 5.224548 4.234974 43 H 6.849169 5.674824 6.556641 8.261312 9.376376 44 H 7.091806 8.242654 3.647719 4.459262 6.724916 45 H 7.970285 6.712441 7.409623 9.223307 11.207307 46 H 5.513740 4.974041 4.243944 5.854395 9.416689 47 H 9.700552 8.515491 8.757860 10.637953 13.290580 48 H 7.821941 7.237233 6.325859 7.910763 11.840362 41 42 43 44 45 41 H 0.000000 42 H 5.989420 0.000000 43 H 10.433077 7.587741 0.000000 44 H 5.408652 4.166923 9.274789 0.000000 45 H 11.589745 9.338247 2.281039 10.236549 0.000000 46 H 8.334824 7.937098 4.777714 7.402050 4.298911 47 H 13.105107 11.247279 4.716001 11.429477 2.459393 48 H 10.352014 10.137813 6.332138 8.997200 4.963568 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1342115219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0799546481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000001 -0.000005 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 91. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000837 -0.000001568 -0.000002045 2 9 0.000000666 -0.000001298 0.000000958 3 9 -0.000000557 0.000000855 0.000002842 4 8 -0.000000254 0.000000705 0.000000263 5 7 0.000000687 -0.000000787 0.000002533 6 7 0.000000740 0.000000302 -0.000001509 7 7 0.000000082 0.000000070 0.000002150 8 7 0.000000439 -0.000000705 0.000003854 9 7 -0.000000808 0.000001308 -0.000003537 10 6 0.000000325 -0.000000402 0.000000910 11 6 -0.000000134 0.000000460 -0.000000663 12 6 0.000000640 -0.000000449 0.000001316 13 6 -0.000000300 0.000000420 0.000000477 14 6 -0.000000344 0.000000055 -0.000001578 15 6 0.000000399 -0.000001085 0.000000026 16 6 -0.000000417 -0.000000521 0.000001917 17 6 -0.000000971 0.000001026 0.000001382 18 6 -0.000000376 -0.000001128 -0.000002280 19 6 0.000000675 -0.000000183 0.000002339 20 6 -0.000001243 0.000001296 0.000002274 21 6 0.000000484 -0.000000964 0.000003183 22 6 0.000001520 -0.000001571 -0.000001541 23 6 -0.000000557 0.000000858 0.000001528 24 6 0.000000705 -0.000000087 -0.000002006 25 6 -0.000000800 0.000000503 0.000004505 26 6 0.000001021 -0.000000781 -0.000002694 27 6 -0.000000526 0.000000841 -0.000002774 28 6 0.000000109 -0.000000598 -0.000002580 29 6 -0.000000754 0.000000905 -0.000002003 30 6 -0.000000174 0.000000713 -0.000003360 31 6 -0.000000882 0.000000766 -0.000002874 32 1 0.000000668 -0.000000727 -0.000000623 33 1 0.000000487 -0.000000725 0.000000900 34 1 0.000000950 -0.000001560 0.000001007 35 1 -0.000000636 0.000001166 -0.000001307 36 1 -0.000000526 0.000000923 -0.000000813 37 1 -0.000000333 0.000000490 -0.000002009 38 1 -0.000000666 0.000000961 0.000001367 39 1 -0.000001085 0.000001546 0.000001503 40 1 0.000000360 -0.000000716 0.000002015 41 1 -0.000001550 0.000002010 0.000002228 42 1 0.000000972 -0.000001275 0.000003125 43 1 0.000001688 -0.000002098 -0.000002324 44 1 -0.000000457 0.000000626 0.000004184 45 1 0.000001013 -0.000001476 -0.000003147 46 1 -0.000000553 0.000000937 -0.000001366 47 1 0.000000668 -0.000000757 -0.000003592 48 1 -0.000001231 0.000001720 -0.000002162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004505 RMS 0.000001506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000749 RMS 0.000000155 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= 4.14D-11 DEPred=-3.41D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 Eigenvalues --- 0.00128 0.00238 0.00292 0.00346 0.00613 Eigenvalues --- 0.00667 0.01014 0.01261 0.01503 0.01552 Eigenvalues --- 0.01818 0.01906 0.01952 0.02048 0.02065 Eigenvalues --- 0.02123 0.02130 0.02162 0.02176 0.02177 Eigenvalues --- 0.02187 0.02197 0.02200 0.02223 0.02233 Eigenvalues --- 0.02245 0.02258 0.02273 0.02348 0.02441 Eigenvalues --- 0.02480 0.02512 0.02752 0.03613 0.04050 Eigenvalues --- 0.04947 0.05087 0.05443 0.05615 0.05673 Eigenvalues --- 0.05683 0.05961 0.06628 0.06708 0.07050 Eigenvalues --- 0.07852 0.08532 0.08849 0.09242 0.12588 Eigenvalues --- 0.13665 0.14894 0.15611 0.15957 0.15984 Eigenvalues --- 0.16001 0.16004 0.16010 0.16013 0.16028 Eigenvalues --- 0.16052 0.16088 0.16170 0.16397 0.17308 Eigenvalues --- 0.17976 0.19731 0.21413 0.22077 0.22253 Eigenvalues --- 0.22510 0.22763 0.23009 0.23875 0.24222 Eigenvalues --- 0.24608 0.24810 0.24989 0.25039 0.25270 Eigenvalues --- 0.25424 0.25859 0.26096 0.26504 0.27919 Eigenvalues --- 0.28462 0.29267 0.30896 0.32249 0.32341 Eigenvalues --- 0.33172 0.33739 0.34228 0.34454 0.34470 Eigenvalues --- 0.34632 0.34687 0.34928 0.35137 0.35340 Eigenvalues --- 0.35371 0.35423 0.35486 0.35563 0.35603 Eigenvalues --- 0.35752 0.35936 0.36064 0.36202 0.36284 Eigenvalues --- 0.37684 0.41057 0.41979 0.42320 0.42365 Eigenvalues --- 0.43429 0.45002 0.45526 0.45861 0.46149 Eigenvalues --- 0.46591 0.46822 0.47322 0.47496 0.47794 Eigenvalues --- 0.49354 0.49475 0.50016 0.50452 0.52572 Eigenvalues --- 0.53136 0.54075 0.55284 0.56729 0.61482 Eigenvalues --- 0.63574 0.67039 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.37580628D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45038 0.54962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23615 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 -0.00000 0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 -0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87903 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 0.00000 1.90093 A11 1.93593 0.00000 -0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 -0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94627 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 -0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92340 -0.00000 -0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17843 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05818 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 -0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25278 -0.00000 -0.00000 0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 -0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12450 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A71 2.07530 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A74 2.10077 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 -0.00000 0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 -0.00000 0.00000 -0.00000 -3.12660 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 0.00000 -0.00000 0.00000 -0.00000 3.12625 D5 -2.85325 0.00000 -0.00000 -0.00000 -0.00001 -2.85326 D6 -0.76866 -0.00000 -0.00000 -0.00000 -0.00001 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0.00001 0.00002 -1.02943 D63 1.87898 0.00000 0.00002 0.00000 0.00003 1.87900 D64 -1.25162 0.00000 0.00002 0.00001 0.00003 -1.25159 D65 -2.23776 0.00000 0.00002 0.00001 0.00003 -2.23773 D66 0.91483 0.00000 0.00002 0.00001 0.00003 0.91486 D67 -0.15550 0.00000 0.00002 0.00000 0.00003 -0.15547 D68 2.99709 0.00000 0.00002 0.00001 0.00003 2.99712 D69 -0.00744 -0.00000 -0.00000 -0.00000 -0.00000 -0.00744 D70 3.12613 -0.00000 -0.00000 -0.00000 -0.00000 3.12613 D71 -3.13802 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D74 0.01982 0.00000 -0.00000 0.00000 0.00000 0.01982 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13254 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13632 -0.00000 0.00000 -0.00000 0.00000 -3.13632 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-0.00048 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.527950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632364 2.627217 2 9 0 -3.562718 -1.019403 1.751022 3 9 0 -6.953503 -0.906464 -1.481400 4 8 0 -0.769919 0.276141 -1.203113 5 7 0 -2.139462 1.986224 0.764329 6 7 0 1.556499 -1.068163 0.257565 7 7 0 -1.855729 2.696819 -0.348923 8 7 0 -3.727032 3.486204 0.631627 9 7 0 8.614134 0.926827 -1.746314 10 6 0 -1.497961 -0.215955 -0.101462 11 6 0 -0.872969 -1.582245 0.305326 12 6 0 -1.382479 0.793794 1.068554 13 6 0 -2.971773 -0.418659 -0.466351 14 6 0 -0.802239 -2.536008 -0.888558 15 6 0 0.489482 -1.405527 0.914391 16 6 0 -3.934363 -0.804118 0.467457 17 6 0 -3.417751 -0.207611 -1.772132 18 6 0 2.656134 -0.963913 1.077844 19 6 0 -5.274463 -0.974723 0.158345 20 6 0 -4.752256 -0.367596 -2.134348 21 6 0 -3.261653 2.458889 1.325470 22 6 0 2.412124 -1.233177 2.402276 23 6 0 -5.660246 -0.748765 -1.156414 24 6 0 3.943313 -0.572076 0.491429 25 6 0 -2.836596 3.584771 -0.383116 26 6 0 5.139767 -0.644723 1.221766 27 6 0 3.983336 -0.109750 -0.833271 28 6 0 6.342743 -0.258756 0.652459 29 6 0 5.180917 0.277375 -1.414453 30 6 0 6.368267 0.205816 -0.671548 31 6 0 7.606043 0.603020 -1.263885 32 1 0 -1.530799 -2.008694 1.069477 33 1 0 -0.332066 1.063933 1.199504 34 1 0 -1.766370 0.383436 2.001130 35 1 0 -0.133945 -2.135044 -1.652028 36 1 0 -1.794040 -2.674788 -1.326896 37 1 0 -0.424284 -3.510965 -0.570052 38 1 0 -0.985781 1.225726 -1.277553 39 1 0 -2.686392 0.084283 -2.517594 40 1 0 -5.988678 -1.270797 0.917941 41 1 0 -5.088633 -0.201810 -3.152060 42 1 0 -3.687851 2.036024 2.224135 43 1 0 3.095438 -1.208799 3.239825 44 1 0 -2.900936 4.328226 -1.165527 45 1 0 5.137310 -1.016677 2.241310 46 1 0 3.057968 -0.056597 -1.396714 47 1 0 7.264291 -0.319295 1.222373 48 1 0 5.204655 0.636775 -2.438282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545413 4.266741 6.301803 0.000000 5 N 4.998336 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058259 4.821433 7 N 5.869588 4.597160 6.344561 2.787169 1.350844 8 N 7.094651 4.645485 5.845556 4.734479 2.188133 9 N 9.345174 12.817757 15.677451 9.422256 11.093488 10 C 3.815705 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593706 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109466 6.391003 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233379 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255428 9.944756 4.298644 5.639091 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557355 21 C 5.884145 3.517136 5.730085 4.167356 1.340747 22 C 1.712500 6.014031 10.144193 5.040067 5.810710 23 C 7.506173 3.595282 1.342758 4.996791 4.854414 24 C 3.975697 7.624118 11.079010 5.079911 6.604508 25 C 7.016475 5.126423 6.190828 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453868 7.753599 27 C 4.966885 8.028012 10.984957 4.783213 6.665891 28 C 6.077046 9.995178 13.481953 7.370158 8.774979 29 C 6.285577 9.388983 12.192215 5.954587 7.826570 30 C 6.759460 10.295362 13.392632 7.158296 8.809827 31 C 8.183991 11.681744 14.639202 8.382558 10.049964 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241218 3.883500 7.410340 2.566106 2.075254 34 H 3.293690 2.292897 6.379515 3.357321 2.058593 35 H 4.400847 4.958013 6.931443 2.533733 5.181287 36 H 4.822376 3.916899 5.456272 3.126040 5.120310 37 H 3.893467 4.630879 7.088349 3.855179 5.911134 38 H 5.144983 4.566560 6.340465 0.976652 2.465486 39 H 6.427113 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781112 3.094370 5.749235 4.832965 2.128620 43 H 2.449356 6.825207 11.106872 6.073363 6.613655 44 H 7.958083 6.127099 6.627598 4.578432 3.128764 45 H 4.435177 8.713833 12.651422 6.959223 8.009388 46 H 4.893491 7.393830 10.047835 3.847195 5.988030 47 H 6.780615 10.862493 14.484503 8.413445 9.693080 48 H 7.109494 9.856978 12.293007 6.111565 8.124887 6 7 8 9 10 6 N 0.000000 7 N 5.117247 0.000000 8 N 6.985548 2.255300 0.000000 9 N 7.603008 10.709977 12.826122 0.000000 10 C 3.191376 2.945079 4.383168 10.308537 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572418 2.419652 3.596792 10.386214 1.549796 13 C 4.631539 3.311427 4.126006 11.733792 1.531782 14 C 3.005297 5.365028 6.865305 10.069511 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152560 4.298464 12.859306 2.570149 17 C 5.440899 3.591817 4.417915 12.085275 2.544956 18 C 1.375836 5.982770 7.794066 6.859192 4.382546 19 C 6.832322 5.042349 4.745356 14.146970 3.860726 20 C 6.783246 4.579110 4.853192 13.434526 3.840059 21 C 6.065896 2.199277 1.324150 12.361933 3.507354 22 C 2.314976 6.420946 7.943362 7.767969 4.753127 23 C 7.360894 5.196002 4.986920 14.384489 4.326827 24 C 2.449015 6.709751 8.678910 5.391732 5.485052 25 C 6.431138 1.323528 1.353623 11.833942 4.039405 26 C 3.734808 7.910116 9.799640 4.832235 6.781902 27 C 2.828077 6.496623 8.632879 4.832435 5.530953 28 C 4.870238 8.772294 10.743628 3.509834 7.876983 29 C 4.212187 7.516878 9.686825 3.509829 6.824567 30 C 5.063535 8.599029 10.694591 2.592083 7.898128 31 C 6.457914 9.733771 11.846701 1.163544 9.214382 32 H 3.327943 4.925372 5.933722 10.930033 2.141516 33 H 2.999959 2.717626 4.208999 9.419721 2.165626 34 H 4.023508 3.298860 3.917513 11.049591 2.202773 35 H 2.764486 5.292403 7.051509 9.268917 2.819166 36 H 4.039539 5.460256 6.747599 11.021689 2.763188 37 H 3.252035 6.374521 7.830233 10.137583 3.497063 38 H 3.752558 1.945065 4.033508 9.615999 1.929756 39 H 5.199208 3.495494 4.751167 11.358109 2.709281 40 H 7.576731 5.867554 5.275043 15.005663 4.724238 41 H 7.518902 5.168297 5.456344 13.820846 4.711611 42 H 6.403638 3.227065 2.154215 12.974345 3.908380 43 H 3.358867 7.255827 8.682848 7.738119 5.766217 44 H 7.142474 2.102567 2.149697 12.020968 4.873413 45 H 4.093911 8.330784 10.071920 5.636191 7.082129 46 H 2.452410 5.729187 7.918449 5.653347 4.739151 47 H 5.836999 9.733483 11.646459 3.491130 8.862295 48 H 4.845972 7.645798 9.865020 3.491060 7.149330 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404545 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401269 22 C 3.912913 4.504047 6.154576 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528357 6.982785 5.318050 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154007 6.680755 8.288421 6.583149 4.722123 27 C 5.200802 5.764139 6.971628 5.365773 4.115869 28 C 7.344292 7.807692 9.382831 7.655807 5.970290 29 C 6.562420 7.036346 8.237094 6.632484 5.501384 30 C 7.522430 7.965409 9.363142 7.679900 6.298551 31 C 8.895586 9.288175 10.656927 8.982961 7.708734 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077378 35 H 2.164019 4.187899 3.522084 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161664 5.049980 3.426969 5.635898 6.479562 41 H 5.624140 5.704419 3.426537 5.380065 7.007163 42 H 4.969634 2.862385 3.711731 6.238516 5.568645 43 H 4.949647 5.364376 7.153399 5.830688 3.498193 44 H 6.419481 4.448488 4.798624 7.183241 6.978318 45 H 6.339666 6.867373 8.570081 6.883508 4.849147 46 H 4.547175 5.149590 6.111828 4.615940 3.709169 47 H 8.285591 8.719476 10.374906 8.627790 6.868245 48 H 7.027727 7.464106 8.476817 6.967853 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090198 6.840840 4.147683 4.709698 22 C 6.648723 7.243267 1.373378 8.011595 8.523997 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232577 9.085672 25 C 4.603359 4.080351 7.279767 5.198593 4.728401 26 C 9.106823 9.076651 2.508191 10.473583 10.449517 27 C 8.053820 7.461041 2.478592 9.350847 8.835715 28 C 10.293229 10.057261 3.777471 11.649732 11.440155 29 C 9.370141 8.619758 3.758572 10.646897 9.980088 30 C 10.414485 9.856387 4.267150 11.731819 11.230967 31 C 11.754087 11.065237 5.695662 13.054481 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468656 3.613350 5.446781 5.718559 34 H 2.909061 4.160998 4.714483 4.188935 5.155749 35 H 4.550469 3.809568 4.075327 5.572138 4.968431 36 H 3.361561 2.986910 5.339843 4.148434 3.837467 37 H 4.552374 4.617141 4.323426 5.521533 5.573072 38 H 3.982394 2.865927 4.858596 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348595 4.590969 7.110538 3.981134 5.089864 43 H 7.567556 8.279114 2.219712 8.922195 9.548595 44 H 5.484119 4.605310 7.995029 5.958820 5.139722 45 H 9.245918 9.484270 2.740925 10.618170 10.833799 46 H 7.275068 6.488349 2.666107 8.525877 7.851141 47 H 11.234537 11.094393 4.655269 12.600878 12.476671 48 H 9.697481 8.689224 4.628207 10.915645 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711904 8.835276 0.000000 24 C 7.860909 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229773 8.000710 0.000000 26 C 8.956953 3.029838 11.059242 1.403628 9.169875 27 C 7.984230 3.768231 9.670132 1.403630 7.769401 28 C 10.004147 4.411477 12.148411 2.425153 10.005268 29 C 9.140195 4.951303 10.892675 2.426029 8.734016 30 C 10.089588 5.212501 12.076070 2.799649 9.809691 31 C 11.325009 6.617338 13.335416 4.228188 10.895655 32 H 4.797988 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775441 6.101289 4.632144 3.889984 34 H 2.645731 4.498240 5.139478 5.982698 4.132621 35 H 6.304940 4.871675 5.719039 4.864289 6.452189 36 H 5.961842 5.803171 4.322751 6.375337 6.415584 37 H 6.876251 4.697687 5.948855 5.370262 7.496910 38 H 3.670968 5.579705 5.075817 5.536908 3.128998 39 H 4.553988 7.206643 3.374994 7.310131 4.102679 40 H 4.638243 8.531011 2.164101 9.965670 5.933373 41 H 5.519552 9.390194 2.146743 9.746187 5.203549 42 H 1.080768 6.923085 4.803489 8.248583 3.149764 43 H 7.584807 1.081203 9.808188 2.945843 8.443520 44 H 3.135220 8.478623 5.778384 8.579173 1.081218 45 H 9.135694 2.738507 11.322700 2.164575 9.573093 46 H 7.326360 4.029117 8.748948 2.148171 7.002344 47 H 10.886893 5.076503 13.148640 3.409850 10.947476 48 H 9.442684 5.892873 11.027646 3.411086 8.807729 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134503 8.076438 7.512865 8.386326 33 H 5.732447 4.912474 6.826555 6.151782 7.009399 34 H 7.025613 6.429322 8.245547 7.742238 8.564291 35 H 6.188035 4.660921 7.125911 5.841572 6.979952 36 H 7.661235 6.340439 8.715635 7.574494 8.680474 37 H 6.510346 5.573568 7.606842 6.817830 7.743611 38 H 6.875136 5.164592 7.722428 6.240695 7.449126 39 H 8.704196 6.881851 9.575605 7.946619 9.241727 40 H 11.150182 10.190969 12.375729 11.515066 12.545954 41 H 11.133135 9.364075 12.047987 10.426532 11.729436 42 H 9.279977 8.532245 10.409083 9.746138 10.623566 43 H 2.927460 4.311193 4.259347 5.312272 5.292578 44 H 9.751015 8.197514 10.478125 9.043656 10.156595 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324320 3.300743 0.000000 34 H 9.927269 2.577937 1.778457 0.000000 35 H 8.219189 3.061658 4.289981 4.727909 0.000000 36 H 9.955378 2.501116 4.743216 4.519874 1.775655 37 H 9.049443 2.483797 4.906070 4.855773 1.774296 38 H 8.614371 4.033245 2.566969 3.473979 3.487209 39 H 10.381479 4.310803 4.507702 4.621126 3.491362 40 H 13.895611 4.521078 6.125969 4.662368 6.452098 41 H 12.859540 5.808993 6.569867 6.159166 5.525978 42 H 11.906798 4.727140 3.640896 2.544183 6.712131 43 H 6.626587 5.172264 4.590861 5.263720 5.934398 44 H 11.148249 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842585 5.943768 7.048319 6.647929 46 H 4.597579 5.563233 4.414551 5.917196 3.817516 47 H 2.673750 8.957179 7.721301 9.091377 8.142053 48 H 2.673390 8.041717 6.638616 8.268479 6.066450 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822040 0.000000 39 H 3.134729 4.672886 2.394300 0.000000 40 H 4.960390 6.180208 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501032 4.303223 42 H 6.195812 7.016227 4.496619 5.224577 4.234975 43 H 6.849166 5.674820 6.556673 8.261326 9.376362 44 H 7.091789 8.242652 3.647723 4.459278 6.724883 45 H 7.970260 6.712418 7.409656 9.223318 11.207297 46 H 5.513781 4.974144 4.243872 5.854391 9.416672 47 H 9.700541 8.515500 8.757877 10.637967 13.290570 48 H 7.821979 7.237332 6.325792 7.910762 11.840345 41 42 43 44 45 41 H 0.000000 42 H 5.989455 0.000000 43 H 10.433085 7.587721 0.000000 44 H 5.408656 4.166922 9.274820 0.000000 45 H 11.589753 9.338241 2.281049 10.236598 0.000000 46 H 8.334833 7.936982 4.777706 7.401936 4.298911 47 H 13.105122 11.247243 4.716002 11.429496 2.459395 48 H 10.352028 10.137687 6.332127 8.997073 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353493443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810924352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2519 2076. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001310 -0.000001721 -0.000001470 2 9 0.000000867 -0.000001235 0.000001127 3 9 -0.000000703 0.000000874 0.000002712 4 8 -0.000000595 0.000000820 0.000000517 5 7 0.000000340 -0.000000396 0.000002146 6 7 0.000000238 -0.000000159 -0.000001519 7 7 -0.000000341 0.000000149 0.000002991 8 7 -0.000000012 -0.000000252 0.000004113 9 7 -0.000000788 0.000001241 -0.000003459 10 6 -0.000000110 0.000000012 0.000000725 11 6 0.000000136 -0.000000200 -0.000000685 12 6 0.000000444 -0.000000633 0.000001226 13 6 -0.000000186 0.000000250 0.000001063 14 6 -0.000000368 0.000000559 -0.000001269 15 6 0.000000337 -0.000000652 -0.000001000 16 6 0.000000267 -0.000000340 0.000001199 17 6 -0.000000747 0.000001120 0.000001643 18 6 0.000000614 -0.000000674 -0.000001819 19 6 0.000000033 -0.000000201 0.000001848 20 6 -0.000001030 0.000001331 0.000002032 21 6 0.000000921 -0.000001298 0.000003271 22 6 0.000001133 -0.000001580 -0.000001888 23 6 -0.000000486 0.000000674 0.000002271 24 6 0.000000273 -0.000000278 -0.000002252 25 6 0.000000086 0.000000076 0.000003555 26 6 0.000000523 -0.000000746 -0.000002856 27 6 -0.000000406 0.000000550 -0.000001840 28 6 0.000000330 -0.000000336 -0.000003187 29 6 -0.000000603 0.000000970 -0.000002225 30 6 -0.000000250 0.000000527 -0.000002885 31 6 -0.000000711 0.000000900 -0.000003123 32 1 0.000000553 -0.000000747 -0.000000561 33 1 0.000000536 -0.000000832 0.000000893 34 1 0.000000974 -0.000001362 0.000001089 35 1 -0.000000754 0.000001074 -0.000001313 36 1 -0.000000574 0.000000840 -0.000000893 37 1 -0.000000212 0.000000350 -0.000002099 38 1 -0.000000571 0.000000799 0.000001300 39 1 -0.000001200 0.000001624 0.000001358 40 1 0.000000475 -0.000000704 0.000002019 41 1 -0.000001485 0.000002016 0.000002292 42 1 0.000000971 -0.000001513 0.000003150 43 1 0.000001552 -0.000002114 -0.000002276 44 1 -0.000000638 0.000000778 0.000004252 45 1 0.000001081 -0.000001430 -0.000003059 46 1 -0.000000656 0.000000944 -0.000001477 47 1 0.000000589 -0.000000723 -0.000003614 48 1 -0.000001157 0.000001648 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000045 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -3.37D-11 DEPred=-5.53D-11 R= 6.09D-01 Trust test= 6.09D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00067 0.00203 0.00320 0.00387 0.00594 Eigenvalues --- 0.00666 0.01017 0.01241 0.01503 0.01556 Eigenvalues --- 0.01820 0.01902 0.01947 0.02046 0.02065 Eigenvalues --- 0.02123 0.02130 0.02165 0.02174 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02222 0.02231 Eigenvalues --- 0.02245 0.02258 0.02273 0.02338 0.02454 Eigenvalues --- 0.02493 0.02513 0.02743 0.03589 0.04073 Eigenvalues --- 0.04953 0.05188 0.05417 0.05620 0.05672 Eigenvalues --- 0.05685 0.05968 0.06664 0.06719 0.07083 Eigenvalues --- 0.07871 0.08538 0.08873 0.09258 0.12744 Eigenvalues --- 0.14177 0.14955 0.15803 0.15962 0.15992 Eigenvalues --- 0.16001 0.16004 0.16012 0.16015 0.16037 Eigenvalues --- 0.16049 0.16108 0.16168 0.16393 0.17342 Eigenvalues --- 0.17992 0.19775 0.21239 0.22096 0.22417 Eigenvalues --- 0.22623 0.22844 0.23342 0.23962 0.24265 Eigenvalues --- 0.24757 0.24824 0.24982 0.25050 0.25328 Eigenvalues --- 0.25494 0.25860 0.26091 0.26542 0.27922 Eigenvalues --- 0.28748 0.29321 0.31005 0.32313 0.32590 Eigenvalues --- 0.33226 0.33862 0.34269 0.34457 0.34490 Eigenvalues --- 0.34626 0.34717 0.34926 0.35201 0.35342 Eigenvalues --- 0.35369 0.35438 0.35496 0.35564 0.35689 Eigenvalues --- 0.35735 0.35940 0.36089 0.36212 0.36307 Eigenvalues --- 0.37839 0.41272 0.42175 0.42363 0.43079 Eigenvalues --- 0.43456 0.45030 0.45504 0.45865 0.46260 Eigenvalues --- 0.46599 0.47027 0.47352 0.47510 0.47801 Eigenvalues --- 0.49409 0.49578 0.50224 0.50850 0.52667 Eigenvalues --- 0.53261 0.54136 0.55557 0.56903 0.61505 Eigenvalues --- 0.63672 0.67426 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.70582874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69017 0.30983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50110 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 0.00000 -0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 0.00000 -0.00000 2.65248 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.045972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632345 2.627220 2 9 0 -3.562722 -1.019419 1.751015 3 9 0 -6.953497 -0.906472 -1.481417 4 8 0 -0.769918 0.276155 -1.203102 5 7 0 -2.139475 1.986224 0.764341 6 7 0 1.556502 -1.068158 0.257565 7 7 0 -1.855738 2.696826 -0.348905 8 7 0 -3.727051 3.486197 0.631636 9 7 0 8.614144 0.926792 -1.746329 10 6 0 -1.497962 -0.215949 -0.101456 11 6 0 -0.872966 -1.582238 0.305327 12 6 0 -1.382489 0.793795 1.068565 13 6 0 -2.971773 -0.418657 -0.466351 14 6 0 -0.802234 -2.535997 -0.888559 15 6 0 0.489485 -1.405517 0.914392 16 6 0 -3.934364 -0.804127 0.467451 17 6 0 -3.417747 -0.207600 -1.772132 18 6 0 2.656137 -0.963905 1.077844 19 6 0 -5.274462 -0.974736 0.158333 20 6 0 -4.752250 -0.367589 -2.134353 21 6 0 -3.261672 2.458881 1.325477 22 6 0 2.412126 -1.233161 2.402278 23 6 0 -5.660242 -0.748770 -1.156425 24 6 0 3.943317 -0.572075 0.491427 25 6 0 -2.836608 3.584774 -0.383100 26 6 0 5.139768 -0.644705 1.221769 27 6 0 3.983344 -0.109774 -0.833282 28 6 0 6.342746 -0.258747 0.652459 29 6 0 5.180926 0.277342 -1.414466 30 6 0 6.368274 0.205799 -0.671556 31 6 0 7.606051 0.602993 -1.263898 32 1 0 -1.530794 -2.008692 1.069477 33 1 0 -0.332078 1.063937 1.199521 34 1 0 -1.766383 0.383432 2.001138 35 1 0 -0.133943 -2.135027 -1.652030 36 1 0 -1.794035 -2.674781 -1.326896 37 1 0 -0.424272 -3.510953 -0.570058 38 1 0 -0.985782 1.225739 -1.277537 39 1 0 -2.686388 0.084303 -2.517590 40 1 0 -5.988678 -1.270819 0.917925 41 1 0 -5.088625 -0.201797 -3.152066 42 1 0 -3.687874 2.036009 2.224138 43 1 0 3.095439 -1.208780 3.239827 44 1 0 -2.900947 4.328233 -1.165508 45 1 0 5.137309 -1.016639 2.241321 46 1 0 3.057977 -0.056633 -1.396729 47 1 0 7.264292 -0.319273 1.222377 48 1 0 5.204667 0.636722 -2.438303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771411 4.686014 0.000000 4 O 4.545405 4.266741 6.301803 0.000000 5 N 4.998328 3.468868 6.048630 2.944632 0.000000 6 N 2.562168 5.332843 8.687363 3.058260 4.821444 7 N 5.869576 4.597166 6.344564 2.787168 1.350844 8 N 7.094644 4.645492 5.845553 4.734477 2.188133 9 N 9.345175 12.817769 15.677451 9.422262 11.093520 10 C 3.815700 2.887983 5.669566 1.409198 2.451675 11 C 2.840250 3.105087 6.373537 2.395747 3.814271 12 C 3.593698 2.916659 6.358415 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826796 14 C 3.952760 4.109459 6.390999 2.829873 4.997077 15 C 1.749151 4.155645 7.834981 2.982934 4.293932 16 C 5.235167 1.353516 3.594958 3.737844 3.331040 17 C 6.233378 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255434 9.944757 4.298641 5.639100 19 C 6.554959 2.338523 2.347892 4.869205 4.354616 20 C 7.394581 4.115331 2.358433 4.140122 4.557353 21 C 5.884140 3.517142 5.730081 4.167354 1.340747 22 C 1.712500 6.014036 10.144196 5.040060 5.810710 23 C 7.506175 3.595281 1.342758 4.996791 4.854414 24 C 3.975697 7.624126 11.079011 5.079912 6.604524 25 C 7.016465 5.126430 6.190829 3.986298 2.087577 26 C 4.702662 8.726617 12.394467 6.453865 7.753607 27 C 4.966885 8.028023 10.984958 4.783221 6.665923 28 C 6.077046 9.995186 13.481953 7.370157 8.774993 29 C 6.285578 9.388995 12.192216 5.954596 7.826606 30 C 6.759461 10.295372 13.392633 7.158301 8.809853 31 C 8.183992 11.681756 14.639203 8.382564 10.049994 32 H 2.797390 2.360484 6.093247 3.311205 4.052525 33 H 3.241205 3.883500 7.410339 2.566106 2.075254 34 H 3.293687 2.292899 6.379513 3.357321 2.058593 35 H 4.400852 4.958005 6.931433 2.533732 5.181286 36 H 4.822379 3.916888 5.456266 3.126046 5.120310 37 H 3.893475 4.630873 7.088348 3.855179 5.911134 38 H 5.144972 4.566562 6.340466 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832426 40 H 6.973155 2.577306 2.611602 5.841861 5.044629 41 H 8.347285 5.199720 2.601035 4.762156 5.368721 42 H 5.781110 3.094374 5.749228 4.832963 2.128620 43 H 2.449356 6.825213 11.106874 6.073355 6.613654 44 H 7.958072 6.127107 6.627601 4.578431 3.128764 45 H 4.435177 8.713837 12.651424 6.959217 8.009385 46 H 4.893491 7.393842 10.047837 3.847209 5.988072 47 H 6.780615 10.862500 14.484504 8.413443 9.693088 48 H 7.109495 9.856992 12.293007 6.111578 8.124931 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985558 2.255300 0.000000 9 N 7.603008 10.710007 12.826159 0.000000 10 C 3.191380 2.945079 4.383167 10.308547 0.000000 11 C 2.483722 4.438947 5.825918 10.025456 1.556547 12 C 3.572431 2.419651 3.596791 10.386240 1.549796 13 C 4.631541 3.311429 4.126004 11.733799 1.531782 14 C 3.005293 5.365029 6.865302 10.069501 2.546801 15 C 1.297597 4.891340 6.464364 8.861670 2.529222 16 C 5.501216 4.152564 4.298467 12.859313 2.570148 17 C 5.440899 3.591816 4.417908 12.085276 2.544956 18 C 1.375836 5.982774 7.794075 6.859193 4.382549 19 C 6.832324 5.042354 4.745358 14.146976 3.860725 20 C 6.783246 4.579110 4.853185 13.434525 3.840059 21 C 6.065908 2.199277 1.324150 12.361969 3.507353 22 C 2.314975 6.420940 7.943363 7.767970 4.753125 23 C 7.360895 5.196005 4.986917 14.384491 4.326827 24 C 2.449015 6.709762 8.678927 5.391732 5.485057 25 C 6.431147 1.323528 1.353623 11.833975 4.039404 26 C 3.734809 7.910118 9.799648 4.832235 6.781904 27 C 2.828076 6.496654 8.632913 4.832435 5.530964 28 C 4.870239 8.772303 10.743643 3.509834 7.876988 29 C 4.212186 7.516912 9.686865 3.509829 6.824579 30 C 5.063535 8.599052 10.694621 2.592083 7.898137 31 C 6.457914 9.733798 11.846735 1.163544 9.214391 32 H 3.327943 4.925373 5.933723 10.930032 2.141516 33 H 2.999975 2.717626 4.209000 9.419752 2.165626 34 H 4.023522 3.298860 3.917513 11.049619 2.202773 35 H 2.764483 5.292402 7.051505 9.268908 2.819164 36 H 4.039536 5.460260 6.747596 11.021680 2.763190 37 H 3.252026 6.374522 7.830232 10.137561 3.497063 38 H 3.752561 1.945065 4.033506 9.616013 1.929757 39 H 5.199208 3.495490 4.751157 11.358109 2.709282 40 H 7.576733 5.867560 5.275047 15.005670 4.724237 41 H 7.518902 5.168296 5.456334 13.820842 4.711611 42 H 6.403651 3.227065 2.154215 12.974383 3.908378 43 H 3.358867 7.255820 8.682848 7.738121 5.766214 44 H 7.142481 2.102568 2.149697 12.021001 4.873414 45 H 4.093913 8.330775 10.071917 5.636191 7.082128 46 H 2.452407 5.729230 7.918493 5.653347 4.739166 47 H 5.837000 9.733486 11.646468 3.491131 8.862298 48 H 4.845970 7.645844 9.865071 3.491060 7.149345 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892236 3.854951 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827320 4.486854 17 C 3.561092 3.635193 1.395888 3.611515 4.890693 18 C 3.665200 4.404555 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851221 5.829261 20 C 4.740913 4.791950 2.440275 4.675107 6.152067 21 C 4.803880 2.523854 3.402192 5.991627 5.401272 22 C 3.912913 4.504048 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528372 6.982789 5.318045 3.578056 25 C 5.570263 3.465740 4.006577 6.469776 6.135909 26 C 6.154008 6.680763 8.288422 6.583150 4.722124 27 C 5.200801 5.764168 6.971635 5.365759 4.115868 28 C 7.344293 7.807705 9.382834 7.655805 5.970290 29 C 6.562419 7.036376 8.237101 6.632470 5.501383 30 C 7.522429 7.965431 9.363147 7.679891 6.298551 31 C 8.895586 9.288200 10.656932 8.982951 7.708734 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745511 1.088790 2.860911 4.219360 3.077385 35 H 2.164019 4.187900 3.522078 1.090998 2.739958 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728871 39 H 3.746293 3.881242 2.131195 3.615210 4.907568 40 H 5.161663 5.049980 3.426969 5.635891 6.479564 41 H 5.624141 5.704417 3.426537 5.380065 7.007163 42 H 4.969634 2.862384 3.711727 6.238513 5.568650 43 H 4.949647 5.364376 7.153399 5.830689 3.498193 44 H 6.419481 4.448488 4.798625 7.183241 6.978317 45 H 6.339668 6.867372 8.570081 6.883515 4.849149 46 H 4.547173 5.149626 6.111837 4.615919 3.709168 47 H 8.285592 8.719485 10.374908 8.627790 6.868246 48 H 7.027724 7.464142 8.476826 6.967834 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620636 6.751773 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440340 4.090191 6.840851 4.147683 4.709690 22 C 6.648726 7.243265 1.373378 8.011598 8.523997 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881134 7.709851 1.467735 9.232580 9.085671 25 C 4.603363 4.080347 7.279772 5.198597 4.728398 26 C 9.106826 9.076650 2.508192 10.473586 10.449516 27 C 8.053827 7.461043 2.478592 9.350852 8.835715 28 C 10.293234 10.057261 3.777471 11.649735 11.440154 29 C 9.370149 8.619761 3.758572 10.646903 9.980088 30 C 10.414492 9.856388 4.267150 11.731824 11.230967 31 C 11.754095 11.065238 5.695663 13.054486 12.426880 32 H 2.755097 3.857365 4.315327 3.989273 4.830686 33 H 4.123354 4.468655 3.613362 5.446781 5.718558 34 H 2.909060 4.160996 4.714497 4.188934 5.155746 35 H 4.550460 3.809562 4.075327 5.572129 4.968423 36 H 3.361553 2.986914 5.339841 4.148425 3.837468 37 H 4.552371 4.617143 4.323420 5.521530 5.573074 38 H 3.982396 2.865927 4.858595 5.029572 4.178410 39 H 3.355178 1.084343 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857443 3.404513 1.084608 42 H 3.348594 4.590961 7.110553 3.981131 5.089855 43 H 7.567559 8.279112 2.219712 8.922199 9.548594 44 H 5.484124 4.605308 7.995032 5.958826 5.139721 45 H 9.245920 9.484268 2.740926 10.618172 10.833798 46 H 7.275077 6.488353 2.666107 8.525883 7.851143 47 H 11.234541 11.094392 4.655269 12.600881 12.476669 48 H 9.697491 8.689228 4.628206 10.915652 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711900 8.835277 0.000000 24 C 7.860928 2.536323 9.745511 0.000000 25 C 2.089868 7.649839 5.229775 8.000723 0.000000 26 C 8.956964 3.029837 11.059243 1.403628 9.169879 27 C 7.984265 3.768232 9.670134 1.403630 7.769434 28 C 10.004164 4.411477 12.148412 2.425153 10.005278 29 C 9.140233 4.951304 10.892677 2.426029 8.734053 30 C 10.089617 5.212502 12.076071 2.799649 9.809716 31 C 11.325042 6.617339 13.335417 4.228188 10.895685 32 H 4.797987 4.233725 4.857405 5.688928 5.924693 33 H 3.247191 3.775439 6.101288 4.632163 3.889984 34 H 2.645731 4.498247 5.139477 5.982717 4.132621 35 H 6.304936 4.871678 5.719030 4.864286 6.452186 36 H 5.961839 5.803171 4.322746 6.375334 6.415585 37 H 6.876250 4.697688 5.948854 5.370250 7.496910 38 H 3.670966 5.579697 5.075818 5.536912 3.128996 39 H 4.553980 7.206639 3.374994 7.310130 4.102671 40 H 4.638246 8.531016 2.164101 9.965674 5.933379 41 H 5.519543 9.390193 2.146743 9.746185 5.203544 42 H 1.080768 6.923092 4.803482 8.248604 3.149764 43 H 7.584809 1.081203 9.808190 2.945843 8.443515 44 H 3.135220 8.478617 5.778386 8.579184 1.081219 45 H 9.135693 2.738506 11.322700 2.164575 9.573084 46 H 7.326403 4.029119 8.748951 2.148171 7.002387 47 H 10.886905 5.076503 13.148641 3.409850 10.947481 48 H 9.442732 5.892874 11.027649 3.411086 8.807779 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134501 8.076438 7.512863 8.386325 33 H 5.732457 4.912510 6.826570 6.151819 7.009426 34 H 7.025625 6.429351 8.245563 7.742268 8.564316 35 H 6.188038 4.660907 7.125911 5.841558 6.979945 36 H 7.661235 6.340428 8.715634 7.574482 8.680467 37 H 6.510343 5.573543 7.606834 6.817803 7.743593 38 H 6.875134 5.164608 7.722430 6.240713 7.449137 39 H 8.704193 6.881852 9.575602 7.946620 9.241726 40 H 11.150186 10.190975 12.375734 11.515073 12.545960 41 H 11.133132 9.364073 12.047984 10.426529 11.729433 42 H 9.279992 8.532279 10.409103 9.746177 10.623598 43 H 2.927460 4.311196 4.259347 5.312275 5.292580 44 H 9.751016 8.197545 10.478133 9.043692 10.156619 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324350 3.300740 0.000000 34 H 9.927296 2.577936 1.778456 0.000000 35 H 8.219180 3.061659 4.289985 4.727910 0.000000 36 H 9.955370 2.501114 4.743218 4.519872 1.775655 37 H 9.049423 2.483798 4.906071 4.855775 1.774296 38 H 8.614384 4.033245 2.566969 3.473979 3.487209 39 H 10.381478 4.310809 4.507701 4.621124 3.491359 40 H 13.895618 4.521079 6.125970 4.662367 6.452088 41 H 12.859537 5.808998 6.569865 6.159163 5.525971 42 H 11.906833 4.727139 3.640897 2.544183 6.712127 43 H 6.626589 5.172264 4.590857 5.263726 5.934401 44 H 11.148278 6.857776 4.779966 5.184239 7.047463 45 H 4.583062 6.842587 5.943765 7.048323 6.647938 46 H 4.597579 5.563230 4.414597 5.917230 3.817494 47 H 2.673750 8.957180 7.721311 9.091390 8.142056 48 H 2.673390 8.041714 6.638661 8.268514 6.066430 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822041 0.000000 39 H 3.134739 4.672891 2.394299 0.000000 40 H 4.960379 6.180203 6.006815 4.954214 0.000000 41 H 4.505688 6.274828 4.731283 2.501031 4.303223 42 H 6.195806 7.016226 4.496617 5.224568 4.234974 43 H 6.849166 5.674821 6.556664 8.261322 9.376367 44 H 7.091791 8.242652 3.647722 4.459272 6.724891 45 H 7.970266 6.712425 7.409648 9.223315 11.207300 46 H 5.513765 4.974110 4.243899 5.854394 9.416679 47 H 9.700542 8.515496 8.757875 10.637963 13.290574 48 H 7.821963 7.237299 6.325818 7.910765 11.840352 41 42 43 44 45 41 H 0.000000 42 H 5.989444 0.000000 43 H 10.433083 7.587729 0.000000 44 H 5.408652 4.166922 9.274812 0.000000 45 H 11.589751 9.338245 2.281045 10.236587 0.000000 46 H 8.334832 7.937023 4.777709 7.401979 4.298911 47 H 13.105119 11.247259 4.716001 11.429497 2.459395 48 H 10.352026 10.137733 6.332131 8.997124 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349208051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0806639005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001181 -0.000001740 -0.000001557 2 9 0.000000819 -0.000001204 0.000000953 3 9 -0.000000688 0.000000875 0.000002734 4 8 -0.000000576 0.000000739 0.000000487 5 7 0.000000341 -0.000000687 0.000002514 6 7 0.000000151 -0.000000140 -0.000001367 7 7 -0.000000059 0.000000232 0.000002490 8 7 0.000000456 -0.000000554 0.000004019 9 7 -0.000000849 0.000001257 -0.000003430 10 6 0.000000102 -0.000000054 0.000000631 11 6 0.000000199 -0.000000108 -0.000000520 12 6 0.000000543 -0.000000762 0.000001186 13 6 -0.000000200 0.000000309 0.000001100 14 6 -0.000000357 0.000000508 -0.000001306 15 6 0.000000523 -0.000000648 -0.000001022 16 6 0.000000179 -0.000000427 0.000001617 17 6 -0.000000920 0.000001111 0.000001399 18 6 0.000000349 -0.000000744 -0.000001976 19 6 0.000000163 -0.000000178 0.000001940 20 6 -0.000001010 0.000001328 0.000002057 21 6 0.000000495 -0.000000784 0.000003149 22 6 0.000001225 -0.000001575 -0.000001861 23 6 -0.000000506 0.000000724 0.000002069 24 6 0.000000299 -0.000000278 -0.000002198 25 6 -0.000000504 0.000000286 0.000003934 26 6 0.000000720 -0.000000766 -0.000002813 27 6 -0.000000400 0.000000643 -0.000002050 28 6 0.000000280 -0.000000396 -0.000003105 29 6 -0.000000657 0.000000985 -0.000002203 30 6 -0.000000322 0.000000523 -0.000002875 31 6 -0.000000585 0.000000911 -0.000003176 32 1 0.000000535 -0.000000737 -0.000000587 33 1 0.000000574 -0.000000790 0.000000888 34 1 0.000000928 -0.000001393 0.000001118 35 1 -0.000000737 0.000001087 -0.000001316 36 1 -0.000000603 0.000000846 -0.000000904 37 1 -0.000000231 0.000000367 -0.000002086 38 1 -0.000000619 0.000000839 0.000001340 39 1 -0.000001146 0.000001613 0.000001371 40 1 0.000000446 -0.000000697 0.000002028 41 1 -0.000001476 0.000002001 0.000002321 42 1 0.000001042 -0.000001520 0.000003116 43 1 0.000001601 -0.000002109 -0.000002220 44 1 -0.000000555 0.000000668 0.000004275 45 1 0.000001063 -0.000001453 -0.000003085 46 1 -0.000000648 0.000000953 -0.000001436 47 1 0.000000592 -0.000000739 -0.000003634 48 1 -0.000001159 0.000001679 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004275 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000039 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= -2.55D-11 DEPred=-1.05D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 Eigenvalues --- 0.00117 0.00228 0.00281 0.00335 0.00586 Eigenvalues --- 0.00660 0.01007 0.01268 0.01509 0.01550 Eigenvalues --- 0.01820 0.01909 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02130 0.02163 0.02177 0.02178 Eigenvalues --- 0.02187 0.02197 0.02199 0.02222 0.02232 Eigenvalues --- 0.02245 0.02258 0.02273 0.02357 0.02443 Eigenvalues --- 0.02480 0.02512 0.02742 0.03607 0.04038 Eigenvalues --- 0.04948 0.05141 0.05441 0.05614 0.05673 Eigenvalues --- 0.05684 0.05965 0.06631 0.06710 0.07028 Eigenvalues --- 0.07865 0.08535 0.08858 0.09243 0.12656 Eigenvalues --- 0.13676 0.14865 0.15637 0.15953 0.15987 Eigenvalues --- 0.16001 0.16004 0.16011 0.16014 0.16031 Eigenvalues --- 0.16049 0.16089 0.16167 0.16402 0.17306 Eigenvalues --- 0.17981 0.19752 0.21385 0.22092 0.22279 Eigenvalues --- 0.22535 0.22770 0.23011 0.23901 0.24201 Eigenvalues --- 0.24628 0.24800 0.24980 0.25042 0.25301 Eigenvalues --- 0.25432 0.25863 0.26080 0.26516 0.27873 Eigenvalues --- 0.28590 0.29363 0.30968 0.32209 0.32271 Eigenvalues --- 0.33171 0.33819 0.34153 0.34456 0.34479 Eigenvalues --- 0.34633 0.34727 0.34941 0.35182 0.35341 Eigenvalues --- 0.35371 0.35427 0.35488 0.35563 0.35619 Eigenvalues --- 0.35752 0.35938 0.36088 0.36223 0.36255 Eigenvalues --- 0.37796 0.41120 0.42003 0.42354 0.42367 Eigenvalues --- 0.43437 0.44985 0.45570 0.45828 0.46197 Eigenvalues --- 0.46595 0.46860 0.47379 0.47495 0.47793 Eigenvalues --- 0.49427 0.49527 0.50081 0.50533 0.52595 Eigenvalues --- 0.53309 0.54201 0.55259 0.56770 0.61511 Eigenvalues --- 0.63561 0.67059 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.37078649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16936981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 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0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00001 -0.00001 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.879437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632382 2.627218 2 9 0 -3.562712 -1.019383 1.751033 3 9 0 -6.953512 -0.906455 -1.481374 4 8 0 -0.769920 0.276117 -1.203129 5 7 0 -2.139443 1.986226 0.764305 6 7 0 1.556494 -1.068167 0.257568 7 7 0 -1.855710 2.696810 -0.348955 8 7 0 -3.727009 3.486209 0.631590 9 7 0 8.614120 0.926876 -1.746294 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872973 -1.582254 0.305330 12 6 0 -1.382465 0.793794 1.068537 13 6 0 -2.971774 -0.418665 -0.466348 14 6 0 -0.802247 -2.536028 -0.888544 15 6 0 0.489479 -1.405536 0.914394 16 6 0 -3.934362 -0.804108 0.467468 17 6 0 -3.417757 -0.207626 -1.772129 18 6 0 2.656131 -0.963921 1.077845 19 6 0 -5.274465 -0.974709 0.158363 20 6 0 -4.752265 -0.367607 -2.134337 21 6 0 -3.261632 2.458899 1.325442 22 6 0 2.412124 -1.233193 2.402277 23 6 0 -5.660252 -0.748761 -1.156395 24 6 0 3.943307 -0.572075 0.491433 25 6 0 -2.836574 3.584764 -0.383155 26 6 0 5.139770 -0.644783 1.221749 27 6 0 3.983319 -0.109679 -0.833243 28 6 0 6.342745 -0.258803 0.652446 29 6 0 5.180898 0.277458 -1.414420 30 6 0 6.368258 0.205841 -0.671535 31 6 0 7.606031 0.603058 -1.263869 32 1 0 -1.530804 -2.008694 1.069485 33 1 0 -0.332050 1.063928 1.199479 34 1 0 -1.766354 0.383448 2.001119 35 1 0 -0.133950 -2.135072 -1.652018 36 1 0 -1.794048 -2.674807 -1.326882 37 1 0 -0.424295 -3.510984 -0.570031 38 1 0 -0.985775 1.225702 -1.277574 39 1 0 -2.686400 0.084257 -2.517597 40 1 0 -5.988678 -1.270771 0.917966 41 1 0 -5.088646 -0.201829 -3.152050 42 1 0 -3.687831 2.036044 2.224112 43 1 0 3.095440 -1.208814 3.239825 44 1 0 -2.900913 4.328212 -1.165573 45 1 0 5.137321 -1.016796 2.241271 46 1 0 3.057944 -0.056481 -1.396671 47 1 0 7.264300 -0.319389 1.222343 48 1 0 5.204627 0.636914 -2.438230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455012 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545426 4.266741 6.301802 0.000000 5 N 4.998350 3.468864 6.048631 2.944633 0.000000 6 N 2.562168 5.332831 8.687363 3.058257 4.821416 7 N 5.869603 4.597162 6.344563 2.787169 1.350844 8 N 7.094665 4.645483 5.845549 4.734476 2.188134 9 N 9.345172 12.817740 15.677450 9.422246 11.093442 10 C 3.815712 2.887984 5.669566 1.409198 2.451676 11 C 2.840248 3.105089 6.373537 2.395748 3.814270 12 C 3.593718 2.916657 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952748 4.109471 6.391011 2.829870 4.997078 15 C 1.749150 4.155639 7.834979 2.982942 4.293927 16 C 5.235165 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588951 18 C 2.536709 6.255419 9.944754 4.298646 5.639079 19 C 6.554954 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557356 21 C 5.884158 3.517133 5.730079 4.167354 1.340747 22 C 1.712500 6.014025 10.144192 5.040077 5.810712 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624107 11.079009 5.079910 6.604485 25 C 7.016490 5.126422 6.190825 3.986297 2.087577 26 C 4.702662 8.726607 12.394467 6.453876 7.753606 27 C 4.966882 8.027991 10.984954 4.783193 6.665823 28 C 6.077045 9.995172 13.481954 7.370163 8.774975 29 C 6.285574 9.388962 12.192212 5.954568 7.826501 30 C 6.759458 10.295347 13.392632 7.158289 8.809789 31 C 8.183989 11.681728 14.639202 8.382550 10.049921 32 H 2.797387 2.360486 6.093240 3.311205 4.052526 33 H 3.241236 3.883500 7.410340 2.566106 2.075254 34 H 3.293699 2.292898 6.379515 3.357322 2.058593 35 H 4.400840 4.958016 6.931453 2.533731 5.181286 36 H 4.822370 3.916908 5.456281 3.126037 5.120312 37 H 3.893454 4.630883 7.088356 3.855178 5.911134 38 H 5.144996 4.566560 6.340466 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832431 40 H 6.973147 2.577306 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368726 42 H 5.781124 3.094365 5.749227 4.832963 2.128620 43 H 2.449357 6.825201 11.106870 6.073373 6.613658 44 H 7.958099 6.127099 6.627596 4.578430 3.128764 45 H 4.435178 8.713835 12.651423 6.959240 8.009424 46 H 4.893488 7.393802 10.047829 3.847157 5.987929 47 H 6.780615 10.862491 14.484506 8.413456 9.693093 48 H 7.109491 9.856951 12.293002 6.111535 8.124792 6 7 8 9 10 6 N 0.000000 7 N 5.117231 0.000000 8 N 6.985531 2.255301 0.000000 9 N 7.603009 10.709928 12.826067 0.000000 10 C 3.191369 2.945080 4.383165 10.308524 0.000000 11 C 2.483722 4.438947 5.825915 10.025459 1.556547 12 C 3.572402 2.419651 3.596791 10.386178 1.549796 13 C 4.631536 3.311429 4.126001 11.733784 1.531782 14 C 3.005303 5.365029 6.865303 10.069528 2.546801 15 C 1.297598 4.891340 6.464358 8.861670 2.529222 16 C 5.501208 4.152562 4.298460 12.859295 2.570149 17 C 5.440898 3.591819 4.417909 12.085273 2.544956 18 C 1.375835 5.982760 7.794054 6.859192 4.382543 19 C 6.832318 5.042351 4.745351 14.146962 3.860726 20 C 6.783246 4.579113 4.853185 13.434526 3.840059 21 C 6.065879 2.199277 1.324150 12.361882 3.507351 22 C 2.314976 6.420950 7.943365 7.767966 4.753130 23 C 7.360893 5.196005 4.986912 14.384486 4.326827 24 C 2.449016 6.709729 8.678887 5.391731 5.485045 25 C 6.431123 1.323528 1.353623 11.833888 4.039403 26 C 3.734804 7.910126 9.799651 4.832235 6.781905 27 C 2.828082 6.496551 8.632805 4.832435 5.530931 28 C 4.870236 8.772292 10.743626 3.509834 7.876983 29 C 4.212191 7.516803 9.686746 3.509829 6.824546 30 C 5.063536 8.598990 10.694548 2.592083 7.898117 31 C 6.457915 9.733725 11.846651 1.163544 9.214370 32 H 3.327944 4.925373 5.933720 10.930035 2.141515 33 H 2.999938 2.717625 4.209001 9.419678 2.165626 34 H 4.023491 3.298860 3.917513 11.049555 2.202773 35 H 2.764491 5.292402 7.051507 9.268935 2.819166 36 H 4.039543 5.460258 6.747598 11.021705 2.763189 37 H 3.252045 6.374521 7.830231 10.137610 3.497063 38 H 3.752550 1.945065 4.033505 9.615976 1.929757 39 H 5.199209 3.495496 4.751161 11.358110 2.709281 40 H 7.576727 5.867556 5.275037 15.005653 4.724237 41 H 7.518904 5.168300 5.456336 13.820851 4.711611 42 H 6.403622 3.227065 2.154214 12.974296 3.908377 43 H 3.358867 7.255833 8.682853 7.738112 5.766220 44 H 7.142459 2.102567 2.149697 12.020911 4.873412 45 H 4.093903 8.330824 10.071966 5.636193 7.082140 46 H 2.452420 5.729076 7.918339 5.653346 4.739117 47 H 5.836995 9.733500 11.646478 3.491131 8.862300 48 H 4.845978 7.645692 9.864908 3.491059 7.149302 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827331 4.486851 17 C 3.561091 3.635195 1.395888 3.611519 4.890694 18 C 3.665199 4.404533 5.861327 4.277684 2.217232 19 C 4.445654 4.370776 2.449864 4.851234 5.829258 20 C 4.740912 4.791952 2.440275 4.675114 6.152068 21 C 4.803877 2.523854 3.402190 5.991628 5.401264 22 C 3.912913 4.504048 6.154578 4.781115 2.437224 23 C 5.074386 5.062535 2.795182 5.183269 6.522171 24 C 4.924596 5.528336 6.982781 5.318057 3.578056 25 C 5.570262 3.465740 4.006575 6.469776 6.135907 26 C 6.154003 6.680758 8.288423 6.583138 4.722120 27 C 5.200807 5.764085 6.971615 5.365805 4.115872 28 C 7.344290 7.807686 9.382831 7.655802 5.970288 29 C 6.562425 7.036293 8.237080 6.632516 5.501387 30 C 7.522431 7.965378 9.363135 7.679913 6.298551 31 C 8.895588 9.288141 10.656919 8.982976 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745508 1.088790 2.860912 4.219360 3.077372 35 H 2.164018 4.187896 3.522089 1.090998 2.739956 36 H 2.169371 4.235402 2.686585 1.093192 3.442218 37 H 2.165079 4.704690 4.007847 1.093086 2.733388 38 H 3.225357 2.418294 2.703002 3.786243 3.728876 39 H 3.746291 3.881243 2.131195 3.615209 4.907571 40 H 5.161665 5.049980 3.426969 5.635905 6.479559 41 H 5.624140 5.704419 3.426537 5.380071 7.007165 42 H 4.969631 2.862385 3.711726 6.238515 5.568640 43 H 4.949648 5.364379 7.153400 5.830685 3.498193 44 H 6.419479 4.448488 4.798622 7.183240 6.978316 45 H 6.339656 6.867398 8.570087 6.883479 4.849140 46 H 4.547185 5.149510 6.111806 4.615995 3.709175 47 H 8.285587 8.719483 10.374910 8.627776 6.868242 48 H 7.027734 7.464035 8.476798 6.967899 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440335 4.090192 6.840827 4.147678 4.709691 22 C 6.648721 7.243270 1.373378 8.011592 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232571 9.085673 25 C 4.603357 4.080349 7.279757 5.198591 4.728398 26 C 9.106822 9.076655 2.508191 10.473582 10.449521 27 C 8.053804 7.461034 2.478592 9.350836 8.835712 28 C 10.293226 10.057265 3.777470 11.649730 11.440159 29 C 9.370126 8.619752 3.758572 10.646886 9.980086 30 C 10.414476 9.856386 4.267149 11.731812 11.230968 31 C 11.754077 11.065236 5.695662 13.054473 12.426881 32 H 2.755094 3.857358 4.315326 3.989269 4.830678 33 H 4.123354 4.468656 3.613336 5.446781 5.718559 34 H 2.909061 4.160998 4.714468 4.188935 5.155749 35 H 4.550475 3.809575 4.075328 5.572146 4.968440 36 H 3.361570 2.986915 5.339844 4.148444 3.837473 37 H 4.552378 4.617145 4.323430 5.521539 5.573077 38 H 3.982395 2.865929 4.858594 5.029571 4.178411 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348588 4.590963 7.110525 3.981126 5.089857 43 H 7.567553 8.279118 2.219711 8.922192 9.548597 44 H 5.484118 4.605308 7.995020 5.958819 5.139720 45 H 9.245921 9.484277 2.740924 10.618171 10.833804 46 H 7.275047 6.488337 2.666108 8.525861 7.851134 47 H 11.234538 11.094399 4.655269 12.600878 12.476677 48 H 9.697461 8.689214 4.628206 10.915631 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711897 8.835275 0.000000 24 C 7.860886 2.536321 9.745507 0.000000 25 C 2.089868 7.649848 5.229771 8.000688 0.000000 26 C 8.956961 3.029840 11.059243 1.403627 9.169888 27 C 7.984161 3.768227 9.670125 1.403630 7.769326 28 C 10.004143 4.411477 12.148412 2.425153 10.005267 29 C 9.140122 4.951298 10.892669 2.426028 8.733936 30 C 10.089547 5.212498 12.076067 2.799648 9.809648 31 C 11.324962 6.617335 13.335413 4.228187 10.895606 32 H 4.797986 4.233724 4.857398 5.688929 5.924691 33 H 3.247192 3.775445 6.101288 4.632118 3.889985 34 H 2.645731 4.498237 5.139478 5.982676 4.132621 35 H 6.304937 4.871672 5.719048 4.864296 6.452187 36 H 5.961842 5.803169 4.322760 6.375343 6.415584 37 H 6.876249 4.697682 5.948861 5.370274 7.496909 38 H 3.670965 5.579713 5.075817 5.536899 3.128996 39 H 4.553983 7.206649 3.374994 7.310134 4.102676 40 H 4.638238 8.531006 2.164101 9.965663 5.933371 41 H 5.519545 9.390198 2.146743 9.746191 5.203546 42 H 1.080768 6.923085 4.803480 8.248559 3.149763 43 H 7.584810 1.081203 9.808187 2.945840 8.443527 44 H 3.135220 8.478629 5.778382 8.579152 1.081219 45 H 9.135733 2.738513 11.322702 2.164574 9.573138 46 H 7.326259 4.029112 8.748939 2.148172 7.002230 47 H 10.886908 5.076504 13.148643 3.409850 10.947497 48 H 9.442584 5.892867 11.027638 3.411086 8.807614 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810286 6.134508 8.076436 7.512870 8.386327 33 H 5.732452 4.912406 6.826548 6.151715 7.009361 34 H 7.025612 6.429272 8.245538 7.742187 8.564259 35 H 6.188023 4.660957 7.125905 5.841607 6.979966 36 H 7.661224 6.340468 8.715631 7.574523 8.680486 37 H 6.510330 5.573618 7.606836 6.817879 7.743633 38 H 6.875146 5.164550 7.722431 6.240653 7.449107 39 H 8.704203 6.881847 9.575611 7.946616 9.241729 40 H 11.150179 10.190956 12.375725 11.515054 12.545945 41 H 11.133140 9.364075 12.047993 10.426534 11.729441 42 H 9.279984 8.532180 10.409078 9.746070 10.623527 43 H 2.927465 4.311184 4.259347 5.312263 5.292572 44 H 9.751029 8.197438 10.478126 9.043572 10.156552 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324279 3.300745 0.000000 34 H 9.927235 2.577939 1.778457 0.000000 35 H 8.219205 3.061658 4.289975 4.727907 0.000000 36 H 9.955394 2.501116 4.743214 4.519877 1.775655 37 H 9.049469 2.483797 4.906067 4.855773 1.774296 38 H 8.614349 4.033244 2.566967 3.473978 3.487208 39 H 10.381480 4.310801 4.507702 4.621125 3.491368 40 H 13.895602 4.521076 6.125969 4.662368 6.452106 41 H 12.859545 5.808990 6.569866 6.159166 5.525987 42 H 11.906753 4.727138 3.640899 2.544184 6.712128 43 H 6.626581 5.172264 4.590866 5.263718 5.934395 44 H 11.148198 6.857774 4.779966 5.184239 7.047465 45 H 4.583063 6.842575 5.943801 7.048340 6.647898 46 H 4.597578 5.563242 4.414450 5.917125 3.817582 47 H 2.673750 8.957175 7.721310 9.091380 8.142037 48 H 2.673390 8.041725 6.638529 8.268413 6.066502 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134730 4.672888 2.394301 0.000000 40 H 4.960401 6.180214 6.006813 4.954214 0.000000 41 H 4.505689 6.274830 4.731284 2.501032 4.303223 42 H 6.195813 7.016226 4.496617 5.224571 4.234967 43 H 6.849163 5.674814 6.556682 8.261332 9.376356 44 H 7.091788 8.242651 3.647721 4.459276 6.724882 45 H 7.970232 6.712374 7.409682 9.223327 11.207296 46 H 5.513830 4.974224 4.243801 5.854380 9.416656 47 H 9.700527 8.515479 8.757890 10.637975 13.290568 48 H 7.822023 7.237402 6.325732 7.910755 11.840329 41 42 43 44 45 41 H 0.000000 42 H 5.989447 0.000000 43 H 10.433089 7.587722 0.000000 44 H 5.408653 4.166922 9.274828 0.000000 45 H 11.589758 9.338278 2.281066 10.236646 0.000000 46 H 8.334831 7.936889 4.777695 7.401819 4.298911 47 H 13.105129 11.247256 4.716005 11.429519 2.459397 48 H 10.352029 10.137594 6.332116 8.996951 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1361485289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0818915824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3057 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3344 2939. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000001740 -0.000001208 2 9 0.000000926 -0.000001243 0.000001212 3 9 -0.000000461 0.000000908 0.000002771 4 8 -0.000000615 0.000000753 0.000000805 5 7 0.000000331 -0.000000673 0.000002237 6 7 0.000000010 -0.000000197 -0.000001417 7 7 -0.000000269 0.000000182 0.000002729 8 7 0.000000250 -0.000000678 0.000004198 9 7 -0.000000787 0.000001251 -0.000003446 10 6 0.000000070 0.000000230 0.000000351 11 6 0.000000165 -0.000000383 -0.000000571 12 6 0.000000455 -0.000000683 0.000001250 13 6 -0.000000225 0.000000189 0.000001350 14 6 -0.000000383 0.000000629 -0.000001323 15 6 0.000000490 -0.000000580 -0.000001393 16 6 0.000000165 -0.000000293 0.000001011 17 6 -0.000000874 0.000001106 0.000001471 18 6 0.000000665 -0.000000655 -0.000001799 19 6 0.000000193 -0.000000186 0.000001921 20 6 -0.000000853 0.000001370 0.000002053 21 6 0.000000503 -0.000000705 0.000003300 22 6 0.000001124 -0.000001585 -0.000001982 23 6 -0.000000888 0.000000607 0.000002207 24 6 0.000000263 -0.000000297 -0.000002185 25 6 -0.000000049 0.000000286 0.000003643 26 6 0.000000515 -0.000000738 -0.000002804 27 6 -0.000000343 0.000000553 -0.000001986 28 6 0.000000358 -0.000000348 -0.000003146 29 6 -0.000000688 0.000000972 -0.000002244 30 6 -0.000000278 0.000000528 -0.000002878 31 6 -0.000000663 0.000000893 -0.000003145 32 1 0.000000563 -0.000000758 -0.000000596 33 1 0.000000572 -0.000000816 0.000000906 34 1 0.000000971 -0.000001360 0.000001119 35 1 -0.000000762 0.000001057 -0.000001301 36 1 -0.000000582 0.000000857 -0.000000880 37 1 -0.000000223 0.000000356 -0.000002079 38 1 -0.000000600 0.000000808 0.000001272 39 1 -0.000001189 0.000001619 0.000001356 40 1 0.000000443 -0.000000697 0.000001995 41 1 -0.000001501 0.000002010 0.000002287 42 1 0.000001065 -0.000001592 0.000003087 43 1 0.000001528 -0.000002148 -0.000002235 44 1 -0.000000599 0.000000734 0.000004252 45 1 0.000001097 -0.000001400 -0.000003095 46 1 -0.000000668 0.000000930 -0.000001433 47 1 0.000000595 -0.000000722 -0.000003627 48 1 -0.000001137 0.000001651 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000043 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 5.05D-11 DEPred=-1.88D-11 R=-2.69D+00 Trust test=-2.69D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00124 0.00199 0.00329 0.00377 0.00593 Eigenvalues --- 0.00644 0.01014 0.01247 0.01500 0.01555 Eigenvalues --- 0.01813 0.01900 0.01948 0.02045 0.02065 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02178 Eigenvalues --- 0.02187 0.02197 0.02198 0.02222 0.02232 Eigenvalues --- 0.02245 0.02258 0.02272 0.02343 0.02445 Eigenvalues --- 0.02485 0.02510 0.02737 0.03558 0.04050 Eigenvalues --- 0.04936 0.05193 0.05403 0.05617 0.05673 Eigenvalues --- 0.05685 0.05964 0.06640 0.06715 0.07076 Eigenvalues --- 0.07847 0.08492 0.08846 0.09242 0.12743 Eigenvalues --- 0.14087 0.14885 0.15570 0.15955 0.15979 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16018 Eigenvalues --- 0.16038 0.16082 0.16156 0.16392 0.17306 Eigenvalues --- 0.17976 0.19752 0.21141 0.22105 0.22222 Eigenvalues --- 0.22492 0.22825 0.23258 0.23892 0.24206 Eigenvalues --- 0.24691 0.24736 0.24981 0.25033 0.25244 Eigenvalues --- 0.25415 0.25823 0.26074 0.26551 0.27928 Eigenvalues --- 0.28678 0.29393 0.30930 0.32215 0.32428 Eigenvalues --- 0.33176 0.33783 0.34254 0.34454 0.34472 Eigenvalues --- 0.34629 0.34713 0.34876 0.35192 0.35336 Eigenvalues --- 0.35366 0.35432 0.35485 0.35562 0.35591 Eigenvalues --- 0.35697 0.35923 0.36069 0.36221 0.36316 Eigenvalues --- 0.37539 0.41181 0.42111 0.42365 0.42567 Eigenvalues --- 0.43433 0.44799 0.45446 0.45834 0.46196 Eigenvalues --- 0.46571 0.46773 0.47237 0.47502 0.47793 Eigenvalues --- 0.49147 0.49508 0.49860 0.50511 0.52679 Eigenvalues --- 0.53295 0.54253 0.55495 0.56837 0.61533 Eigenvalues --- 0.63524 0.67350 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.69220119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46760 0.53240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 -0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 -0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 -0.00000 0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 -0.00000 0.00000 0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 -0.00000 0.00000 -0.00000 1.89643 A35 1.89368 0.00000 -0.00000 0.00000 0.00000 1.89368 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 0.00000 2.15532 A42 2.13215 -0.00000 -0.00000 0.00000 0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 0.00000 2.05817 A44 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 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-3.13839 D115 3.13884 0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.999710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632368 2.627218 2 9 0 -3.562717 -1.019397 1.751024 3 9 0 -6.953505 -0.906462 -1.481395 4 8 0 -0.769918 0.276135 -1.203116 5 7 0 -2.139458 1.986224 0.764324 6 7 0 1.556498 -1.068164 0.257566 7 7 0 -1.855725 2.696817 -0.348930 8 7 0 -3.727027 3.486205 0.631618 9 7 0 8.614130 0.926838 -1.746310 10 6 0 -1.497960 -0.215957 -0.101463 11 6 0 -0.872970 -1.582247 0.305327 12 6 0 -1.382476 0.793794 1.068551 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802241 -2.536013 -0.888554 15 6 0 0.489481 -1.405529 0.914392 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417751 -0.207615 -1.772131 18 6 0 2.656134 -0.963915 1.077844 19 6 0 -5.274464 -0.974719 0.158348 20 6 0 -4.752257 -0.367599 -2.134346 21 6 0 -3.261648 2.458891 1.325463 22 6 0 2.412124 -1.233181 2.402277 23 6 0 -5.660247 -0.748764 -1.156410 24 6 0 3.943311 -0.572075 0.491430 25 6 0 -2.836590 3.584769 -0.383124 26 6 0 5.139767 -0.644737 1.221761 27 6 0 3.983332 -0.109733 -0.833265 28 6 0 6.342744 -0.258768 0.652455 29 6 0 5.180912 0.277395 -1.414445 30 6 0 6.368265 0.205822 -0.671545 31 6 0 7.606040 0.603029 -1.263882 32 1 0 -1.530800 -2.008694 1.069479 33 1 0 -0.332063 1.063932 1.199499 34 1 0 -1.766366 0.383438 2.001128 35 1 0 -0.133946 -2.135051 -1.652025 36 1 0 -1.794042 -2.674792 -1.326893 37 1 0 -0.424287 -3.510970 -0.570047 38 1 0 -0.985779 1.225720 -1.277557 39 1 0 -2.686393 0.084276 -2.517595 40 1 0 -5.988679 -1.270790 0.917946 41 1 0 -5.088635 -0.201815 -3.152059 42 1 0 -3.687848 2.036028 2.224129 43 1 0 3.095439 -1.208802 3.239825 44 1 0 -2.900930 4.328223 -1.165537 45 1 0 5.137313 -1.016705 2.241300 46 1 0 3.057961 -0.056569 -1.396703 47 1 0 7.264294 -0.319317 1.222365 48 1 0 5.204647 0.636808 -2.438270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998340 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058258 4.821429 7 N 5.869591 4.597160 6.344561 2.787169 1.350844 8 N 7.094655 4.645483 5.845554 4.734479 2.188133 9 N 9.345173 12.817753 15.677450 9.422253 11.093477 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593709 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391004 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884149 3.517134 5.730083 4.167356 1.340747 22 C 1.712500 6.014031 10.144193 5.040069 5.810711 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624116 11.079010 5.079910 6.604502 25 C 7.016479 5.126422 6.190827 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453869 7.753601 27 C 4.966884 8.028007 10.984955 4.783207 6.665874 28 C 6.077045 9.995177 13.481953 7.370158 8.774979 29 C 6.285576 9.388978 12.192213 5.954582 7.826554 30 C 6.759460 10.295359 13.392631 7.158294 8.809818 31 C 8.183991 11.681741 14.639201 8.382555 10.049954 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241222 3.883499 7.410340 2.566106 2.075254 34 H 3.293693 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958014 6.931445 2.533733 5.181287 36 H 4.822375 3.916902 5.456273 3.126039 5.120310 37 H 3.893464 4.630880 7.088349 3.855179 5.911133 38 H 5.144986 4.566560 6.340465 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832432 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781116 3.094367 5.749232 4.832964 2.128620 43 H 2.449356 6.825207 11.106872 6.073365 6.613656 44 H 7.958087 6.127098 6.627598 4.578432 3.128764 45 H 4.435178 8.713834 12.651423 6.959226 8.009397 46 H 4.893490 7.393823 10.047833 3.847185 5.988006 47 H 6.780615 10.862493 14.484504 8.413447 9.693084 48 H 7.109493 9.856971 12.293004 6.111557 8.124864 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709965 12.826109 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572415 2.419651 3.596792 10.386206 1.549796 13 C 4.631538 3.311427 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069515 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152560 4.298462 12.859303 2.570149 17 C 5.440898 3.591818 4.417914 12.085273 2.544956 18 C 1.375836 5.982767 7.794063 6.859192 4.382545 19 C 6.832321 5.042349 4.745354 14.146968 3.860726 20 C 6.783245 4.579111 4.853191 13.434525 3.840059 21 C 6.065892 2.199277 1.324150 12.361921 3.507353 22 C 2.314976 6.420947 7.943363 7.767968 4.753127 23 C 7.360893 5.196003 4.986918 14.384487 4.326827 24 C 2.449016 6.709745 8.678905 5.391732 5.485050 25 C 6.431135 1.323528 1.353623 11.833929 4.039404 26 C 3.734807 7.910118 9.799643 4.832235 6.781902 27 C 2.828078 6.496606 8.632861 4.832435 5.530947 28 C 4.870237 8.772294 10.743628 3.509834 7.876983 29 C 4.212188 7.516860 9.686806 3.509829 6.824562 30 C 5.063535 8.599020 10.694581 2.592083 7.898125 31 C 6.457914 9.733760 11.846689 1.163544 9.214378 32 H 3.327943 4.925372 5.933721 10.930033 2.141516 33 H 2.999955 2.717626 4.209000 9.419711 2.165626 34 H 4.023504 3.298860 3.917513 11.049583 2.202773 35 H 2.764486 5.292403 7.051509 9.268921 2.819166 36 H 4.039539 5.460256 6.747598 11.021692 2.763188 37 H 3.252038 6.374521 7.830232 10.137590 3.497063 38 H 3.752556 1.945066 4.033507 9.615993 1.929756 39 H 5.199207 3.495496 4.751166 11.358108 2.709281 40 H 7.576730 5.867554 5.275040 15.005661 4.724238 41 H 7.518902 5.168299 5.456343 13.820845 4.711611 42 H 6.403634 3.227065 2.154215 12.974334 3.908379 43 H 3.358867 7.255828 8.682850 7.738117 5.766218 44 H 7.142470 2.102567 2.149697 12.020954 4.873413 45 H 4.093909 8.330793 10.071932 5.636192 7.082132 46 H 2.452412 5.729160 7.918422 5.653347 4.739142 47 H 5.836998 9.733487 11.646464 3.491130 8.862296 48 H 4.845973 7.645772 9.864993 3.491060 7.149323 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504047 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528352 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154006 6.680756 8.288421 6.583147 4.722122 27 C 5.200803 5.764126 6.971624 5.365780 4.115869 28 C 7.344292 7.807691 9.382831 7.655806 5.970289 29 C 6.562421 7.036334 8.237090 6.632492 5.501385 30 C 7.522430 7.965402 9.363140 7.679903 6.298551 31 C 8.895586 9.288167 10.656924 8.982964 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624139 5.704419 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568644 43 H 4.949647 5.364377 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339663 6.867379 8.570082 6.883501 4.849145 46 H 4.547177 5.149570 6.111822 4.615953 3.709170 47 H 8.285590 8.719478 10.374907 8.627787 6.868245 48 H 7.027728 7.464089 8.476812 6.967864 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751772 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090197 6.840837 4.147681 4.709696 22 C 6.648723 7.243267 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085671 25 C 4.603358 4.080351 7.279765 5.198592 4.728401 26 C 9.106823 9.076651 2.508191 10.473583 10.449517 27 C 8.053816 7.461038 2.478592 9.350844 8.835713 28 C 10.293229 10.057261 3.777471 11.649731 11.440155 29 C 9.370137 8.619755 3.758572 10.646894 9.980086 30 C 10.414483 9.856385 4.267150 11.731817 11.230966 31 C 11.754085 11.065236 5.695662 13.054478 12.426879 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155749 35 H 4.550470 3.809569 4.075327 5.572140 4.968432 36 H 3.361563 2.986910 5.339843 4.148436 3.837467 37 H 4.552375 4.617141 4.323428 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590968 7.110536 3.981130 5.089862 43 H 7.567556 8.279114 2.219712 8.922195 9.548595 44 H 5.484118 4.605311 7.995026 5.958820 5.139723 45 H 9.245919 9.484271 2.740925 10.618171 10.833800 46 H 7.275062 6.488345 2.666107 8.525872 7.851138 47 H 11.234537 11.094394 4.655269 12.600878 12.476671 48 H 9.697476 8.689221 4.628206 10.915641 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860904 2.536322 9.745508 0.000000 25 C 2.089868 7.649844 5.229773 8.000704 0.000000 26 C 8.956955 3.029838 11.059242 1.403628 9.169878 27 C 7.984214 3.768230 9.670129 1.403630 7.769383 28 C 10.004147 4.411477 12.148411 2.425153 10.005267 29 C 9.140177 4.951302 10.892672 2.426029 8.733996 30 C 10.089578 5.212500 12.076068 2.799649 9.809680 31 C 11.324998 6.617337 13.335414 4.228188 10.895643 32 H 4.797987 4.233724 4.857401 5.688929 5.924692 33 H 3.247191 3.775442 6.101289 4.632138 3.889984 34 H 2.645731 4.498240 5.139479 5.982693 4.132621 35 H 6.304939 4.871674 5.719041 4.864290 6.452189 36 H 5.961842 5.803170 4.322752 6.375338 6.415583 37 H 6.876250 4.697687 5.948855 5.370266 7.496910 38 H 3.670968 5.579706 5.075817 5.536905 3.128997 39 H 4.553988 7.206643 3.374994 7.310131 4.102679 40 H 4.638241 8.531011 2.164101 9.965668 5.933372 41 H 5.519551 9.390194 2.146743 9.746187 5.203550 42 H 1.080768 6.923086 4.803486 8.248578 3.149764 43 H 7.584808 1.081203 9.808188 2.945842 8.443522 44 H 3.135220 8.478624 5.778383 8.579167 1.081219 45 H 9.135704 2.738509 11.322700 2.164574 9.573104 46 H 7.326336 4.029116 8.748945 2.148171 7.002316 47 H 10.886897 5.076503 13.148641 3.409850 10.947481 48 H 9.442660 5.892872 11.027643 3.411086 8.807701 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076438 7.512866 8.386326 33 H 5.732449 4.912458 6.826553 6.151766 7.009390 34 H 7.025613 6.429310 8.245545 7.742226 8.564284 35 H 6.188031 4.660929 7.125909 5.841579 6.979955 36 H 7.661232 6.340445 8.715634 7.574500 8.680476 37 H 6.510343 5.573581 7.606842 6.817842 7.743617 38 H 6.875138 5.164581 7.722428 6.240684 7.449121 39 H 8.704196 6.881848 9.575605 7.946617 9.241726 40 H 11.150182 10.190966 12.375728 11.515063 12.545952 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279980 8.532230 10.409083 9.746123 10.623558 43 H 2.927462 4.311191 4.259347 5.312270 5.292577 44 H 9.751018 8.197495 10.478124 9.043635 10.156584 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324311 3.300743 0.000000 34 H 9.927261 2.577937 1.778457 0.000000 35 H 8.219192 3.061658 4.289980 4.727908 0.000000 36 H 9.955381 2.501116 4.743215 4.519874 1.775655 37 H 9.049450 2.483797 4.906070 4.855773 1.774296 38 H 8.614365 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310802 4.507702 4.621126 3.491363 40 H 13.895609 4.521078 6.125969 4.662368 6.452100 41 H 12.859540 5.808992 6.569867 6.159166 5.525980 42 H 11.906788 4.727139 3.640897 2.544184 6.712130 43 H 6.626586 5.172264 4.590863 5.263720 5.934396 44 H 11.148236 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842583 5.943776 7.048324 6.647921 46 H 4.597579 5.563235 4.414527 5.917179 3.817532 47 H 2.673750 8.957178 7.721304 9.091378 8.142048 48 H 2.673390 8.041719 6.638596 8.268463 6.066462 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822041 0.000000 39 H 3.134728 4.672885 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195811 7.016226 4.496619 5.224576 4.234971 43 H 6.849165 5.674819 6.556674 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459279 6.724882 45 H 7.970253 6.712409 7.409662 9.223319 11.207298 46 H 5.513792 4.974164 4.243854 5.854386 9.416668 47 H 9.700537 8.515496 8.757879 10.637967 13.290570 48 H 7.821989 7.237350 6.325777 7.910759 11.840340 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433085 7.587723 0.000000 44 H 5.408657 4.166922 9.274822 0.000000 45 H 11.589754 9.338251 2.281053 10.236609 0.000000 46 H 8.334831 7.936960 4.777703 7.401907 4.298911 47 H 13.105123 11.247248 4.716003 11.429501 2.459396 48 H 10.352026 10.137665 6.332125 8.997043 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355721382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813152166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2983 210. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001256 -0.000001749 -0.000001424 2 9 0.000000828 -0.000001209 0.000000971 3 9 -0.000000719 0.000000874 0.000002711 4 8 -0.000000552 0.000000785 0.000000563 5 7 0.000000430 -0.000000568 0.000002302 6 7 0.000000155 -0.000000164 -0.000001366 7 7 -0.000000250 0.000000184 0.000002751 8 7 0.000000261 -0.000000388 0.000004018 9 7 -0.000000814 0.000001262 -0.000003445 10 6 -0.000000043 0.000000039 0.000000615 11 6 0.000000209 -0.000000241 -0.000000580 12 6 0.000000518 -0.000000711 0.000001214 13 6 -0.000000216 0.000000252 0.000001146 14 6 -0.000000389 0.000000554 -0.000001258 15 6 0.000000440 -0.000000611 -0.000001142 16 6 0.000000282 -0.000000396 0.000001475 17 6 -0.000000846 0.000001118 0.000001481 18 6 0.000000562 -0.000000701 -0.000001852 19 6 0.000000083 -0.000000184 0.000001875 20 6 -0.000001008 0.000001337 0.000002036 21 6 0.000000634 -0.000000973 0.000003204 22 6 0.000001186 -0.000001556 -0.000001998 23 6 -0.000000469 0.000000698 0.000002193 24 6 0.000000194 -0.000000302 -0.000002222 25 6 -0.000000227 0.000000192 0.000003761 26 6 0.000000605 -0.000000764 -0.000002846 27 6 -0.000000372 0.000000597 -0.000001918 28 6 0.000000329 -0.000000388 -0.000003126 29 6 -0.000000711 0.000000995 -0.000002249 30 6 -0.000000323 0.000000504 -0.000002835 31 6 -0.000000583 0.000000916 -0.000003178 32 1 0.000000543 -0.000000738 -0.000000587 33 1 0.000000551 -0.000000816 0.000000893 34 1 0.000000947 -0.000001368 0.000001121 35 1 -0.000000738 0.000001083 -0.000001336 36 1 -0.000000588 0.000000838 -0.000000897 37 1 -0.000000215 0.000000357 -0.000002101 38 1 -0.000000615 0.000000818 0.000001302 39 1 -0.000001182 0.000001618 0.000001357 40 1 0.000000457 -0.000000698 0.000002032 41 1 -0.000001476 0.000002007 0.000002312 42 1 0.000001018 -0.000001551 0.000003160 43 1 0.000001560 -0.000002121 -0.000002235 44 1 -0.000000600 0.000000717 0.000004277 45 1 0.000001088 -0.000001445 -0.000003074 46 1 -0.000000637 0.000000959 -0.000001457 47 1 0.000000591 -0.000000741 -0.000003625 48 1 -0.000001153 0.000001677 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004277 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= -4.91D-11 DEPred=-2.00D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00159 0.00214 0.00307 0.00339 0.00586 Eigenvalues --- 0.00636 0.01019 0.01216 0.01507 0.01561 Eigenvalues --- 0.01814 0.01903 0.01949 0.02047 0.02066 Eigenvalues --- 0.02123 0.02130 0.02162 0.02176 0.02178 Eigenvalues --- 0.02187 0.02197 0.02199 0.02222 0.02233 Eigenvalues --- 0.02245 0.02258 0.02273 0.02356 0.02445 Eigenvalues --- 0.02475 0.02513 0.02747 0.03618 0.04042 Eigenvalues --- 0.04929 0.05147 0.05411 0.05613 0.05673 Eigenvalues --- 0.05682 0.05967 0.06628 0.06708 0.07022 Eigenvalues --- 0.07826 0.08481 0.08836 0.09252 0.12685 Eigenvalues --- 0.13886 0.14810 0.15580 0.15947 0.15984 Eigenvalues --- 0.16001 0.16004 0.16010 0.16012 0.16024 Eigenvalues --- 0.16037 0.16085 0.16151 0.16386 0.17309 Eigenvalues --- 0.17991 0.19758 0.21148 0.22098 0.22228 Eigenvalues --- 0.22512 0.22806 0.22993 0.23755 0.24176 Eigenvalues --- 0.24621 0.24703 0.24985 0.25029 0.25225 Eigenvalues --- 0.25458 0.25836 0.26066 0.26542 0.27881 Eigenvalues --- 0.28637 0.29429 0.30949 0.32228 0.32512 Eigenvalues --- 0.33125 0.33879 0.34212 0.34453 0.34467 Eigenvalues --- 0.34634 0.34669 0.34848 0.35158 0.35339 Eigenvalues --- 0.35372 0.35427 0.35485 0.35562 0.35589 Eigenvalues --- 0.35690 0.35927 0.36079 0.36207 0.36328 Eigenvalues --- 0.37391 0.41115 0.42092 0.42134 0.42362 Eigenvalues --- 0.43431 0.44956 0.45533 0.45764 0.46192 Eigenvalues --- 0.46583 0.46831 0.47217 0.47508 0.47797 Eigenvalues --- 0.49349 0.49476 0.49864 0.50350 0.52598 Eigenvalues --- 0.53160 0.54051 0.55333 0.56748 0.61606 Eigenvalues --- 0.63504 0.67142 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.79098465D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58770381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 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A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 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0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.271089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632378 2.627219 2 9 0 -3.562715 -1.019385 1.751031 3 9 0 -6.953509 -0.906461 -1.481382 4 8 0 -0.769919 0.276121 -1.203124 5 7 0 -2.139448 1.986227 0.764308 6 7 0 1.556495 -1.068166 0.257569 7 7 0 -1.855714 2.696812 -0.348950 8 7 0 -3.727013 3.486212 0.631596 9 7 0 8.614122 0.926868 -1.746299 10 6 0 -1.497959 -0.215963 -0.101466 11 6 0 -0.872972 -1.582252 0.305331 12 6 0 -1.382470 0.793795 1.068541 13 6 0 -2.971774 -0.418664 -0.466348 14 6 0 -0.802246 -2.536024 -0.888545 15 6 0 0.489480 -1.405533 0.914395 16 6 0 -3.934363 -0.804110 0.467466 17 6 0 -3.417754 -0.207626 -1.772130 18 6 0 2.656132 -0.963920 1.077846 19 6 0 -5.274464 -0.974713 0.158359 20 6 0 -4.752261 -0.367609 -2.134341 21 6 0 -3.261636 2.458900 1.325446 22 6 0 2.412125 -1.233190 2.402278 23 6 0 -5.660250 -0.748765 -1.156401 24 6 0 3.943309 -0.572075 0.491432 25 6 0 -2.836577 3.584767 -0.383148 26 6 0 5.139771 -0.644778 1.221749 27 6 0 3.983321 -0.109687 -0.833246 28 6 0 6.342746 -0.258801 0.652445 29 6 0 5.180900 0.277449 -1.414424 30 6 0 6.368259 0.205836 -0.671538 31 6 0 7.606033 0.603051 -1.263873 32 1 0 -1.530803 -2.008693 1.069486 33 1 0 -0.332055 1.063930 1.199486 34 1 0 -1.766360 0.383447 2.001122 35 1 0 -0.133949 -2.135068 -1.652018 36 1 0 -1.794047 -2.674803 -1.326883 37 1 0 -0.424294 -3.510980 -0.570032 38 1 0 -0.985777 1.225707 -1.277569 39 1 0 -2.686397 0.084259 -2.517597 40 1 0 -5.988678 -1.270777 0.917960 41 1 0 -5.088641 -0.201830 -3.152054 42 1 0 -3.687835 2.036044 2.224116 43 1 0 3.095441 -1.208811 3.239825 44 1 0 -2.900916 4.328216 -1.165566 45 1 0 5.137322 -1.016786 2.241274 46 1 0 3.057946 -0.056492 -1.396675 47 1 0 7.264301 -0.319382 1.222343 48 1 0 5.204630 0.636899 -2.438236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545423 4.266741 6.301802 0.000000 5 N 4.998350 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058257 4.821420 7 N 5.869601 4.597161 6.344563 2.787168 1.350844 8 N 7.094665 4.645485 5.845556 4.734478 2.188134 9 N 9.345172 12.817744 15.677449 9.422247 11.093451 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593718 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109470 6.391007 2.829870 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255422 9.944754 4.298645 5.639083 19 C 6.554956 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517135 5.730084 4.167355 1.340747 22 C 1.712500 6.014029 10.144193 5.040075 5.810715 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079009 5.079909 6.604491 25 C 7.016489 5.126423 6.190830 3.986298 2.087577 26 C 4.702662 8.726610 12.394467 6.453875 7.753610 27 C 4.966882 8.027995 10.984952 4.783195 6.665834 28 C 6.077045 9.995175 13.481954 7.370162 8.774980 29 C 6.285575 9.388966 12.192211 5.954569 7.826512 30 C 6.759458 10.295351 13.392630 7.158290 8.809797 31 C 8.183989 11.681732 14.639201 8.382550 10.049930 32 H 2.797388 2.360487 6.093240 3.311205 4.052526 33 H 3.241234 3.883499 7.410340 2.566107 2.075254 34 H 3.293701 2.292896 6.379514 3.357321 2.058593 35 H 4.400841 4.958016 6.931449 2.533732 5.181286 36 H 4.822371 3.916906 5.456276 3.126037 5.120310 37 H 3.893456 4.630881 7.088351 3.855178 5.911134 38 H 5.144994 4.566560 6.340466 0.976652 2.465484 39 H 6.427118 4.495236 4.501501 2.331852 3.832432 40 H 6.973150 2.577306 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368727 42 H 5.781125 3.094368 5.749232 4.832964 2.128620 43 H 2.449357 6.825205 11.106872 6.073371 6.613661 44 H 7.958097 6.127100 6.627601 4.578431 3.128764 45 H 4.435178 8.713838 12.651424 6.959237 8.009425 46 H 4.893488 7.393805 10.047828 3.847161 5.987942 47 H 6.780615 10.862494 14.484506 8.413454 9.693097 48 H 7.109491 9.856955 12.293001 6.111538 8.124805 6 7 8 9 10 6 N 0.000000 7 N 5.117234 0.000000 8 N 6.985535 2.255300 0.000000 9 N 7.603009 10.709937 12.826076 0.000000 10 C 3.191370 2.945079 4.383167 10.308527 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572406 2.419651 3.596792 10.386187 1.549796 13 C 4.631536 3.311429 4.126006 11.733785 1.531782 14 C 3.005302 5.365028 6.865305 10.069525 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501209 4.152561 4.298464 12.859297 2.570149 17 C 5.440897 3.591819 4.417915 12.085272 2.544956 18 C 1.375835 5.982763 7.794058 6.859192 4.382544 19 C 6.832319 5.042351 4.745356 14.146963 3.860726 20 C 6.783245 4.579113 4.853192 13.434524 3.840059 21 C 6.065884 2.199277 1.324150 12.361892 3.507353 22 C 2.314976 6.420951 7.943367 7.767966 4.753130 23 C 7.360892 5.196005 4.986920 14.384485 4.326827 24 C 2.449016 6.709734 8.678892 5.391731 5.485047 25 C 6.431126 1.323528 1.353623 11.833897 4.039405 26 C 3.734805 7.910128 9.799653 4.832235 6.781905 27 C 2.828081 6.496561 8.632815 4.832435 5.530934 28 C 4.870236 8.772296 10.743630 3.509834 7.876984 29 C 4.212191 7.516814 9.686757 3.509829 6.824549 30 C 5.063536 8.598997 10.694556 2.592083 7.898119 31 C 6.457914 9.733734 11.846659 1.163544 9.214372 32 H 3.327944 4.925373 5.933722 10.930035 2.141516 33 H 2.999944 2.717626 4.209000 9.419688 2.165626 34 H 4.023496 3.298860 3.917513 11.049564 2.202773 35 H 2.764489 5.292402 7.051509 9.268931 2.819166 36 H 4.039542 5.460256 6.747599 11.021702 2.763188 37 H 3.252044 6.374521 7.830233 10.137606 3.497063 38 H 3.752551 1.945064 4.033506 9.615980 1.929756 39 H 5.199207 3.495496 4.751166 11.358108 2.709281 40 H 7.576728 5.867556 5.275043 15.005655 4.724238 41 H 7.518902 5.168301 5.456344 13.820847 4.711611 42 H 6.403626 3.227065 2.154215 12.974306 3.908379 43 H 3.358867 7.255834 8.682855 7.738113 5.766221 44 H 7.142461 2.102567 2.149697 12.020920 4.873413 45 H 4.093904 8.330823 10.071964 5.636192 7.082140 46 H 2.452419 5.729089 7.918351 5.653347 4.739121 47 H 5.836995 9.733502 11.646480 3.491131 8.862300 48 H 4.845977 7.645706 9.864922 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404537 5.861328 4.277684 2.217232 19 C 4.445654 4.370775 2.449864 4.851231 5.829258 20 C 4.740912 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402194 5.991630 5.401267 22 C 3.912913 4.504050 6.154578 4.781115 2.437224 23 C 5.074386 5.062535 2.795182 5.183266 6.522171 24 C 4.924596 5.528342 6.982782 5.318055 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135908 26 C 6.154003 6.680762 8.288423 6.583138 4.722120 27 C 5.200807 5.764094 6.971616 5.365801 4.115871 28 C 7.344290 7.807692 9.382832 7.655801 5.970288 29 C 6.562424 7.036302 8.237081 6.632511 5.501386 30 C 7.522430 7.965385 9.363136 7.679910 6.298551 31 C 8.895587 9.288149 10.656920 8.982973 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745509 1.088790 2.860911 4.219360 3.077375 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733389 38 H 3.225357 2.418294 2.703002 3.786244 3.728876 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704419 3.426537 5.380067 7.007163 42 H 4.969633 2.862385 3.711730 6.238517 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798625 7.183241 6.978317 45 H 6.339657 6.867400 8.570087 6.883481 4.849141 46 H 4.547184 5.149521 6.111808 4.615989 3.709174 47 H 8.285587 8.719487 10.374910 8.627776 6.868243 48 H 7.027733 7.464046 8.476799 6.967893 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090197 6.840832 4.147682 4.709697 22 C 6.648723 7.243270 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709850 1.467735 9.232572 9.085671 25 C 4.603360 4.080353 7.279760 5.198594 4.728403 26 C 9.106823 9.076654 2.508191 10.473583 10.449520 27 C 8.053806 7.461033 2.478592 9.350837 8.835710 28 C 10.293228 10.057264 3.777470 11.649731 11.440157 29 C 9.370128 8.619751 3.758571 10.646887 9.980084 30 C 10.414477 9.856384 4.267149 11.731813 11.230966 31 C 11.754079 11.065234 5.695662 13.054474 12.426879 32 H 2.755095 3.857358 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613341 5.446781 5.718560 34 H 2.909060 4.160998 4.714475 4.188934 5.155748 35 H 4.550473 3.809572 4.075327 5.572144 4.968436 36 H 3.361567 2.986911 5.339844 4.148440 3.837469 37 H 4.552376 4.617141 4.323429 5.521536 5.573073 38 H 3.982394 2.865929 4.858594 5.029571 4.178411 39 H 3.355178 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590967 7.110530 3.981131 5.089862 43 H 7.567556 8.279117 2.219711 8.922194 9.548597 44 H 5.484121 4.605312 7.995022 5.958822 5.139725 45 H 9.245923 9.484275 2.740924 10.618173 10.833803 46 H 7.275049 6.488336 2.666108 8.525862 7.851132 47 H 11.234539 11.094398 4.655269 12.600879 12.476675 48 H 9.697463 8.689213 4.628206 10.915632 10.012046 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860892 2.536321 9.745507 0.000000 25 C 2.089868 7.649848 5.229775 8.000692 0.000000 26 C 8.956964 3.029840 11.059243 1.403627 9.169889 27 C 7.984172 3.768227 9.670125 1.403630 7.769336 28 C 10.004148 4.411477 12.148411 2.425153 10.005270 29 C 9.140133 4.951299 10.892668 2.426028 8.733946 30 C 10.089555 5.212498 12.076067 2.799648 9.809656 31 C 11.324972 6.617335 13.335412 4.228187 10.895614 32 H 4.797988 4.233724 4.857399 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632126 3.889984 34 H 2.645731 4.498242 5.139478 5.982683 4.132621 35 H 6.304939 4.871672 5.719045 4.864293 6.452189 36 H 5.961843 5.803169 4.322755 6.375341 6.415584 37 H 6.876250 4.697683 5.948857 5.370272 7.496910 38 H 3.670966 5.579712 5.075818 5.536900 3.128996 39 H 4.553988 7.206647 3.374994 7.310132 4.102680 40 H 4.638242 8.531009 2.164101 9.965665 5.933374 41 H 5.519551 9.390197 2.146743 9.746188 5.203552 42 H 1.080768 6.923088 4.803486 8.248566 3.149764 43 H 7.584813 1.081203 9.808189 2.945840 8.443528 44 H 3.135220 8.478629 5.778386 8.579155 1.081218 45 H 9.135733 2.738512 11.322702 2.164574 9.573136 46 H 7.326272 4.029112 8.748938 2.148172 7.002243 47 H 10.886911 5.076505 13.148643 3.409850 10.947498 48 H 9.442598 5.892868 11.027637 3.411086 8.807628 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810286 6.134507 8.076436 7.512869 8.386327 33 H 5.732457 4.912418 6.826554 6.151728 7.009370 34 H 7.025618 6.429281 8.245545 7.742197 8.564268 35 H 6.188022 4.660951 7.125904 5.841601 6.979963 36 H 7.661224 6.340463 8.715630 7.574519 8.680483 37 H 6.510331 5.573612 7.606836 6.817873 7.743630 38 H 6.875146 5.164555 7.722432 6.240658 7.449110 39 H 8.704200 6.881845 9.575608 7.946614 9.241726 40 H 11.150181 10.190958 12.375727 11.515055 12.545947 41 H 11.133138 9.364073 12.047990 10.426530 11.729438 42 H 9.279988 8.532190 10.409084 9.746081 10.623536 43 H 2.927464 4.311185 4.259348 5.312264 5.292573 44 H 9.751030 8.197447 10.478128 9.043583 10.156558 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324289 3.300744 0.000000 34 H 9.927244 2.577938 1.778457 0.000000 35 H 8.219201 3.061658 4.289977 4.727908 0.000000 36 H 9.955390 2.501116 4.743214 4.519875 1.775655 37 H 9.049465 2.483797 4.906068 4.855773 1.774296 38 H 8.614353 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310801 4.507703 4.621125 3.491365 40 H 13.895604 4.521077 6.125969 4.662367 6.452104 41 H 12.859542 5.808990 6.569867 6.159166 5.525983 42 H 11.906763 4.727141 3.640897 2.544184 6.712131 43 H 6.626582 5.172264 4.590868 5.263723 5.934394 44 H 11.148206 6.857775 4.779966 5.184239 7.047466 45 H 4.583063 6.842576 5.943802 7.048343 6.647899 46 H 4.597579 5.563241 4.414465 5.917136 3.817574 47 H 2.673750 8.957175 7.721315 9.091386 8.142037 48 H 2.673390 8.041724 6.638544 8.268424 6.066495 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672885 2.394302 0.000000 40 H 4.960398 6.180211 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496618 5.224575 4.234972 43 H 6.849164 5.674815 6.556681 8.261330 9.376360 44 H 7.091788 8.242652 3.647721 4.459280 6.724885 45 H 7.970234 6.712378 7.409680 9.223325 11.207299 46 H 5.513824 4.974216 4.243808 5.854379 9.416657 47 H 9.700527 8.515480 8.757890 10.637973 13.290570 48 H 7.822017 7.237394 6.325739 7.910753 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433088 7.587726 0.000000 44 H 5.408660 4.166922 9.274828 0.000000 45 H 11.589756 9.338279 2.281064 10.236643 0.000000 46 H 8.334828 7.936901 4.777696 7.401831 4.298911 47 H 13.105127 11.247261 4.716006 11.429519 2.459397 48 H 10.352025 10.137607 6.332117 8.996965 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358304705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815735444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2620. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001318 -0.000001749 -0.000001291 2 9 0.000000868 -0.000001236 0.000001105 3 9 -0.000000644 0.000000885 0.000002720 4 8 -0.000000545 0.000000753 0.000000657 5 7 0.000000255 -0.000000510 0.000002401 6 7 0.000000128 -0.000000171 -0.000001429 7 7 -0.000000122 0.000000187 0.000002621 8 7 0.000000275 -0.000000624 0.000004200 9 7 -0.000000903 0.000001218 -0.000003401 10 6 -0.000000064 0.000000079 0.000000485 11 6 0.000000116 -0.000000261 -0.000000637 12 6 0.000000526 -0.000000780 0.000001216 13 6 -0.000000239 0.000000237 0.000001230 14 6 -0.000000387 0.000000587 -0.000001275 15 6 0.000000520 -0.000000592 -0.000001240 16 6 0.000000218 -0.000000337 0.000001182 17 6 -0.000000787 0.000001115 0.000001544 18 6 0.000000532 -0.000000698 -0.000001866 19 6 0.000000130 -0.000000187 0.000001893 20 6 -0.000000965 0.000001357 0.000002017 21 6 0.000000528 -0.000000851 0.000003207 22 6 0.000001128 -0.000001579 -0.000001939 23 6 -0.000000605 0.000000647 0.000002274 24 6 0.000000268 -0.000000286 -0.000002192 25 6 -0.000000188 0.000000248 0.000003729 26 6 0.000000533 -0.000000756 -0.000002816 27 6 -0.000000394 0.000000556 -0.000001923 28 6 0.000000307 -0.000000402 -0.000002995 29 6 -0.000000798 0.000000976 -0.000002339 30 6 -0.000000415 0.000000473 -0.000002806 31 6 -0.000000288 0.000001020 -0.000003318 32 1 0.000000554 -0.000000747 -0.000000577 33 1 0.000000579 -0.000000809 0.000000894 34 1 0.000000962 -0.000001350 0.000001127 35 1 -0.000000746 0.000001072 -0.000001321 36 1 -0.000000572 0.000000845 -0.000000883 37 1 -0.000000215 0.000000361 -0.000002094 38 1 -0.000000618 0.000000820 0.000001296 39 1 -0.000001200 0.000001623 0.000001349 40 1 0.000000461 -0.000000698 0.000002011 41 1 -0.000001488 0.000002015 0.000002287 42 1 0.000001075 -0.000001528 0.000003074 43 1 0.000001536 -0.000002128 -0.000002232 44 1 -0.000000593 0.000000724 0.000004264 45 1 0.000001100 -0.000001389 -0.000003093 46 1 -0.000000635 0.000000926 -0.000001464 47 1 0.000000624 -0.000000707 -0.000003610 48 1 -0.000001130 0.000001649 -0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000046 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= 2.41D-11 DEPred=-5.27D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00112 0.00211 0.00332 0.00384 0.00595 Eigenvalues --- 0.00641 0.01036 0.01249 0.01497 0.01562 Eigenvalues --- 0.01812 0.01906 0.01951 0.02046 0.02066 Eigenvalues --- 0.02123 0.02129 0.02164 0.02173 0.02178 Eigenvalues --- 0.02188 0.02197 0.02199 0.02222 0.02232 Eigenvalues --- 0.02245 0.02258 0.02272 0.02350 0.02441 Eigenvalues --- 0.02492 0.02511 0.02739 0.03546 0.04069 Eigenvalues --- 0.04934 0.05193 0.05396 0.05617 0.05672 Eigenvalues --- 0.05684 0.05965 0.06655 0.06715 0.07060 Eigenvalues --- 0.07821 0.08453 0.08858 0.09240 0.12753 Eigenvalues --- 0.14028 0.14805 0.15533 0.15947 0.15975 Eigenvalues --- 0.15998 0.16002 0.16006 0.16013 0.16018 Eigenvalues --- 0.16039 0.16084 0.16148 0.16390 0.17278 Eigenvalues --- 0.17998 0.19756 0.20944 0.22104 0.22191 Eigenvalues --- 0.22475 0.22802 0.23288 0.23856 0.24228 Eigenvalues --- 0.24661 0.24726 0.24989 0.25033 0.25249 Eigenvalues --- 0.25406 0.25824 0.26073 0.26612 0.27953 Eigenvalues --- 0.28658 0.29365 0.30991 0.32289 0.32401 Eigenvalues --- 0.33199 0.33663 0.34236 0.34453 0.34474 Eigenvalues --- 0.34635 0.34690 0.34822 0.35185 0.35338 Eigenvalues --- 0.35369 0.35439 0.35495 0.35561 0.35590 Eigenvalues --- 0.35678 0.35915 0.36070 0.36241 0.36269 Eigenvalues --- 0.37452 0.40965 0.41822 0.42352 0.42506 Eigenvalues --- 0.43413 0.44895 0.45482 0.45862 0.46292 Eigenvalues --- 0.46581 0.46945 0.47230 0.47525 0.47786 Eigenvalues --- 0.49318 0.49538 0.49854 0.50466 0.52632 Eigenvalues --- 0.53390 0.54172 0.55582 0.56905 0.61521 Eigenvalues --- 0.63474 0.67341 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.65711037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25730 0.74270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.91742 0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 -0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 -0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 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A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 0.00000 2.08931 A76 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 -0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 -0.00000 0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A84 3.14166 -0.00000 -0.00000 0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 -0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 0.00000 3.12624 D5 -2.85325 0.00000 -0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 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D78 -0.00260 0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D80 -3.13632 -0.00000 -0.00000 -0.00000 -0.00000 -3.13632 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 -0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 -0.00000 0.00000 0.00000 0.00294 D86 -3.12646 -0.00000 -0.00000 0.00000 -0.00000 -3.12646 D87 3.13054 0.00000 0.00000 0.00000 0.00000 3.13054 D88 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00115 D89 -2.96799 -0.00000 -0.00003 0.00000 -0.00002 -2.96801 D90 0.17563 -0.00000 -0.00003 0.00000 -0.00002 0.17560 D91 0.18812 -0.00000 -0.00003 0.00000 -0.00003 0.18809 D92 -2.95145 -0.00000 -0.00003 0.00000 -0.00003 -2.95148 D93 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D94 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.736686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632369 2.627219 2 9 0 -3.562717 -1.019395 1.751026 3 9 0 -6.953505 -0.906463 -1.481393 4 8 0 -0.769919 0.276133 -1.203118 5 7 0 -2.139457 1.986225 0.764320 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855723 2.696816 -0.348934 8 7 0 -3.727025 3.486206 0.631612 9 7 0 8.614129 0.926844 -1.746308 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582248 0.305329 12 6 0 -1.382475 0.793794 1.068549 13 6 0 -2.971773 -0.418661 -0.466349 14 6 0 -0.802242 -2.536015 -0.888551 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804115 0.467461 17 6 0 -3.417752 -0.207617 -1.772131 18 6 0 2.656134 -0.963915 1.077845 19 6 0 -5.274464 -0.974719 0.158350 20 6 0 -4.752258 -0.367602 -2.134345 21 6 0 -3.261647 2.458893 1.325458 22 6 0 2.412125 -1.233182 2.402277 23 6 0 -5.660248 -0.748765 -1.156408 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836588 3.584769 -0.383130 26 6 0 5.139769 -0.644749 1.221758 27 6 0 3.983330 -0.109721 -0.833260 28 6 0 6.342745 -0.258778 0.652452 29 6 0 5.180909 0.277409 -1.414440 30 6 0 6.368264 0.205824 -0.671544 31 6 0 7.606039 0.603032 -1.263881 32 1 0 -1.530800 -2.008693 1.069481 33 1 0 -0.332062 1.063932 1.199497 34 1 0 -1.766366 0.383441 2.001127 35 1 0 -0.133946 -2.135054 -1.652023 36 1 0 -1.794043 -2.674795 -1.326890 37 1 0 -0.424288 -3.510971 -0.570043 38 1 0 -0.985779 1.225718 -1.277559 39 1 0 -2.686394 0.084273 -2.517595 40 1 0 -5.988678 -1.270789 0.917949 41 1 0 -5.088636 -0.201819 -3.152058 42 1 0 -3.687847 2.036032 2.224125 43 1 0 3.095440 -1.208802 3.239825 44 1 0 -2.900927 4.328222 -1.165545 45 1 0 5.137316 -1.016728 2.241293 46 1 0 3.057958 -0.056548 -1.396696 47 1 0 7.264296 -0.319337 1.222358 48 1 0 5.204643 0.636832 -2.438261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545417 4.266741 6.301802 0.000000 5 N 4.998342 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058258 4.821428 7 N 5.869593 4.597161 6.344562 2.787168 1.350844 8 N 7.094657 4.645485 5.845555 4.734478 2.188133 9 N 9.345173 12.817752 15.677450 9.422252 11.093473 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593711 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884151 3.517135 5.730083 4.167355 1.340747 22 C 1.712500 6.014031 10.144194 5.040070 5.810712 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624115 11.079010 5.079910 6.604501 25 C 7.016481 5.126423 6.190828 3.986298 2.087577 26 C 4.702662 8.726611 12.394466 6.453871 7.753606 27 C 4.966884 8.028005 10.984955 4.783205 6.665866 28 C 6.077045 9.995178 13.481953 7.370160 8.774982 29 C 6.285576 9.388976 12.192213 5.954579 7.826545 30 C 6.759459 10.295358 13.392631 7.158293 8.809815 31 C 8.183990 11.681740 14.639202 8.382555 10.049951 32 H 2.797388 2.360487 6.093242 3.311205 4.052525 33 H 3.241224 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292897 6.379515 3.357321 2.058593 35 H 4.400844 4.958014 6.931445 2.533732 5.181286 36 H 4.822374 3.916901 5.456274 3.126039 5.120310 37 H 3.893463 4.630880 7.088350 3.855179 5.911134 38 H 5.144987 4.566560 6.340466 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762156 5.368725 42 H 5.781118 3.094368 5.749232 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073366 6.613658 44 H 7.958089 6.127100 6.627599 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959229 8.009407 46 H 4.893489 7.393819 10.047832 3.847179 5.987990 47 H 6.780615 10.862495 14.484505 8.413449 9.693090 48 H 7.109493 9.856968 12.293004 6.111553 8.124851 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985543 2.255300 0.000000 9 N 7.603008 10.709961 12.826103 0.000000 10 C 3.191374 2.945079 4.383167 10.308533 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572414 2.419651 3.596792 10.386203 1.549796 13 C 4.631538 3.311428 4.126005 11.733789 1.531782 14 C 3.005299 5.365028 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152561 4.298464 12.859302 2.570149 17 C 5.440898 3.591818 4.417914 12.085274 2.544956 18 C 1.375836 5.982767 7.794063 6.859192 4.382545 19 C 6.832321 5.042351 4.745355 14.146967 3.860726 20 C 6.783245 4.579112 4.853190 13.434525 3.840059 21 C 6.065891 2.199277 1.324150 12.361917 3.507353 22 C 2.314976 6.420948 7.943364 7.767968 4.753128 23 C 7.360893 5.196004 4.986918 14.384487 4.326827 24 C 2.449016 6.709744 8.678903 5.391732 5.485050 25 C 6.431133 1.323528 1.353623 11.833923 4.039404 26 C 3.734807 7.910122 9.799648 4.832235 6.781904 27 C 2.828079 6.496595 8.632851 4.832435 5.530944 28 C 4.870237 8.772297 10.743631 3.509834 7.876984 29 C 4.212189 7.516849 9.686795 3.509829 6.824559 30 C 5.063536 8.599016 10.694577 2.592083 7.898125 31 C 6.457914 9.733755 11.846684 1.163544 9.214378 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999953 2.717626 4.209000 9.419708 2.165626 34 H 4.023503 3.298860 3.917513 11.049581 2.202773 35 H 2.764487 5.292403 7.051509 9.268923 2.819166 36 H 4.039540 5.460257 6.747598 11.021695 2.763188 37 H 3.252039 6.374521 7.830233 10.137592 3.497063 38 H 3.752555 1.945065 4.033507 9.615991 1.929756 39 H 5.199207 3.495495 4.751165 11.358109 2.709281 40 H 7.576730 5.867555 5.275042 15.005660 4.724238 41 H 7.518902 5.168299 5.456342 13.820846 4.711611 42 H 6.403634 3.227065 2.154215 12.974330 3.908379 43 H 3.358867 7.255829 8.682852 7.738116 5.766218 44 H 7.142468 2.102567 2.149697 12.020948 4.873413 45 H 4.093907 8.330803 10.071943 5.636192 7.082134 46 H 2.452414 5.729142 7.918405 5.653347 4.739137 47 H 5.836997 9.733493 11.646471 3.491131 8.862298 48 H 4.845975 7.645757 9.864976 3.491060 7.149319 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528351 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680760 8.288422 6.583144 4.722122 27 C 5.200804 5.764120 6.971623 5.365785 4.115870 28 C 7.344291 7.807693 9.382832 7.655804 5.970289 29 C 6.562422 7.036327 8.237088 6.632496 5.501385 30 C 7.522430 7.965400 9.363140 7.679904 6.298551 31 C 8.895587 9.288165 10.656924 8.982966 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618101 34 H 2.745509 1.088790 2.860911 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711729 6.238516 5.568645 43 H 4.949647 5.364379 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867386 8.570084 6.883495 4.849144 46 H 4.547179 5.149559 6.111819 4.615962 3.709171 47 H 8.285589 8.719483 10.374908 8.627783 6.868244 48 H 7.027730 7.464080 8.476809 6.967871 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090196 6.840837 4.147682 4.709696 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085672 25 C 4.603359 4.080351 7.279764 5.198593 4.728401 26 C 9.106824 9.076652 2.508191 10.473584 10.449518 27 C 8.053814 7.461037 2.478592 9.350842 8.835712 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370135 8.619755 3.758572 10.646892 9.980086 30 C 10.414482 9.856386 4.267149 11.731816 11.230967 31 C 11.754084 11.065236 5.695662 13.054478 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188934 5.155748 35 H 4.550470 3.809569 4.075327 5.572140 4.968433 36 H 3.361563 2.986911 5.339843 4.148436 3.837468 37 H 4.552375 4.617141 4.323427 5.521534 5.573073 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590967 7.110536 3.981130 5.089861 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484120 4.605311 7.995026 5.958822 5.139723 45 H 9.245921 9.484272 2.740925 10.618172 10.833801 46 H 7.275059 6.488343 2.666108 8.525870 7.851137 47 H 11.234539 11.094395 4.655269 12.600879 12.476673 48 H 9.697473 8.689219 4.628206 10.915639 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860903 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229774 8.000703 0.000000 26 C 8.956960 3.029839 11.059243 1.403628 9.169883 27 C 7.984205 3.768229 9.670128 1.403630 7.769372 28 C 10.004150 4.411477 12.148411 2.425153 10.005271 29 C 9.140168 4.951301 10.892672 2.426028 8.733985 30 C 10.089575 5.212500 12.076068 2.799649 9.809676 31 C 11.324994 6.617336 13.335414 4.228188 10.895638 32 H 4.797987 4.233724 4.857400 5.688929 5.924693 33 H 3.247191 3.775444 6.101289 4.632137 3.889984 34 H 2.645731 4.498242 5.139478 5.982693 4.132621 35 H 6.304939 4.871674 5.719041 4.864291 6.452188 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697686 5.948856 5.370266 7.496910 38 H 3.670967 5.579707 5.075817 5.536904 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102678 40 H 4.638242 8.531011 2.164101 9.965668 5.933374 41 H 5.519550 9.390195 2.146743 9.746188 5.203550 42 H 1.080768 6.923088 4.803485 8.248577 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478625 5.778385 8.579165 1.081218 45 H 9.135714 2.738510 11.322701 2.164574 9.573114 46 H 7.326320 4.029115 8.748943 2.148171 7.002298 47 H 10.886904 5.076504 13.148642 3.409850 10.947488 48 H 9.442646 5.892871 11.027642 3.411086 8.807684 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732453 4.912450 6.826556 6.151759 7.009387 34 H 7.025617 6.429305 8.245548 7.742221 8.564282 35 H 6.188029 4.660934 7.125907 5.841585 6.979956 36 H 7.661229 6.340450 8.715632 7.574505 8.680478 37 H 6.510338 5.573588 7.606838 6.817849 7.743619 38 H 6.875141 5.164575 7.722430 6.240678 7.449119 39 H 8.704197 6.881848 9.575606 7.946616 9.241726 40 H 11.150182 10.190964 12.375729 11.515061 12.545951 41 H 11.133136 9.364073 12.047988 10.426531 11.729437 42 H 9.279985 8.532221 10.409086 9.746114 10.623555 43 H 2.927462 4.311189 4.259347 5.312268 5.292576 44 H 9.751023 8.197484 10.478128 9.043623 10.156579 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324308 3.300743 0.000000 34 H 9.927259 2.577937 1.778457 0.000000 35 H 8.219194 3.061658 4.289980 4.727908 0.000000 36 H 9.955383 2.501116 4.743215 4.519874 1.775655 37 H 9.049452 2.483797 4.906069 4.855773 1.774296 38 H 8.614363 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621125 3.491363 40 H 13.895608 4.521078 6.125969 4.662367 6.452100 41 H 12.859540 5.808992 6.569867 6.159165 5.525980 42 H 11.906785 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590864 5.263722 5.934396 44 H 11.148231 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842581 5.943785 7.048332 6.647915 46 H 4.597579 5.563237 4.414513 5.917169 3.817543 47 H 2.673750 8.957177 7.721309 9.091383 8.142045 48 H 2.673390 8.041720 6.638585 8.268455 6.066471 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822040 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496618 5.224575 4.234972 43 H 6.849165 5.674818 6.556676 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459279 6.724884 45 H 7.970248 6.712399 7.409667 9.223321 11.207298 46 H 5.513801 4.974176 4.243843 5.854385 9.416665 47 H 9.700534 8.515489 8.757883 10.637969 13.290571 48 H 7.821996 7.237360 6.325768 7.910758 11.840338 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587725 0.000000 44 H 5.408657 4.166922 9.274823 0.000000 45 H 11.589754 9.338262 2.281056 10.236620 0.000000 46 H 8.334830 7.936946 4.777701 7.401888 4.298911 47 H 13.105124 11.247255 4.716004 11.429508 2.459396 48 H 10.352026 10.137652 6.332122 8.997024 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355617623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813048414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3033 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001272 -0.000001747 -0.000001427 2 9 0.000000860 -0.000001220 0.000001054 3 9 -0.000000651 0.000000884 0.000002730 4 8 -0.000000575 0.000000769 0.000000589 5 7 0.000000395 -0.000000517 0.000002268 6 7 0.000000127 -0.000000174 -0.000001416 7 7 -0.000000228 0.000000192 0.000002732 8 7 0.000000230 -0.000000439 0.000004097 9 7 -0.000000827 0.000001250 -0.000003437 10 6 -0.000000007 0.000000046 0.000000590 11 6 0.000000193 -0.000000224 -0.000000598 12 6 0.000000492 -0.000000732 0.000001219 13 6 -0.000000179 0.000000263 0.000001150 14 6 -0.000000375 0.000000567 -0.000001274 15 6 0.000000425 -0.000000617 -0.000001138 16 6 0.000000227 -0.000000381 0.000001377 17 6 -0.000000847 0.000001119 0.000001480 18 6 0.000000586 -0.000000681 -0.000001862 19 6 0.000000074 -0.000000184 0.000001859 20 6 -0.000000997 0.000001336 0.000002051 21 6 0.000000601 -0.000000962 0.000003240 22 6 0.000001166 -0.000001575 -0.000001936 23 6 -0.000000546 0.000000679 0.000002199 24 6 0.000000247 -0.000000289 -0.000002224 25 6 -0.000000154 0.000000154 0.000003733 26 6 0.000000558 -0.000000762 -0.000002848 27 6 -0.000000376 0.000000577 -0.000001897 28 6 0.000000330 -0.000000372 -0.000003131 29 6 -0.000000684 0.000000991 -0.000002252 30 6 -0.000000317 0.000000510 -0.000002849 31 6 -0.000000584 0.000000922 -0.000003180 32 1 0.000000538 -0.000000743 -0.000000578 33 1 0.000000555 -0.000000817 0.000000888 34 1 0.000000953 -0.000001362 0.000001119 35 1 -0.000000749 0.000001075 -0.000001321 36 1 -0.000000587 0.000000842 -0.000000895 37 1 -0.000000217 0.000000358 -0.000002097 38 1 -0.000000609 0.000000817 0.000001306 39 1 -0.000001181 0.000001617 0.000001359 40 1 0.000000462 -0.000000696 0.000002022 41 1 -0.000001477 0.000002008 0.000002307 42 1 0.000001028 -0.000001539 0.000003141 43 1 0.000001557 -0.000002123 -0.000002234 44 1 -0.000000603 0.000000729 0.000004264 45 1 0.000001091 -0.000001440 -0.000003080 46 1 -0.000000650 0.000000956 -0.000001460 47 1 0.000000600 -0.000000739 -0.000003627 48 1 -0.000001147 0.000001673 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000011 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= 9.09D-12 DEPred=-1.74D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00160 0.00202 0.00329 0.00357 0.00590 Eigenvalues --- 0.00642 0.01014 0.01158 0.01508 0.01570 Eigenvalues --- 0.01814 0.01899 0.01947 0.02048 0.02066 Eigenvalues --- 0.02123 0.02130 0.02161 0.02175 0.02177 Eigenvalues --- 0.02187 0.02197 0.02199 0.02222 0.02233 Eigenvalues --- 0.02244 0.02258 0.02273 0.02353 0.02445 Eigenvalues --- 0.02474 0.02512 0.02746 0.03616 0.04038 Eigenvalues --- 0.04931 0.05128 0.05429 0.05609 0.05674 Eigenvalues --- 0.05680 0.05970 0.06628 0.06712 0.06943 Eigenvalues --- 0.07811 0.08726 0.08876 0.09262 0.12692 Eigenvalues --- 0.13943 0.14773 0.15515 0.15930 0.15983 Eigenvalues --- 0.15998 0.16002 0.16005 0.16014 0.16022 Eigenvalues --- 0.16036 0.16085 0.16147 0.16376 0.17297 Eigenvalues --- 0.17996 0.19782 0.20917 0.22097 0.22242 Eigenvalues --- 0.22505 0.22818 0.22889 0.23644 0.24180 Eigenvalues --- 0.24638 0.24661 0.24988 0.25029 0.25227 Eigenvalues --- 0.25425 0.25868 0.26090 0.26539 0.27877 Eigenvalues --- 0.28649 0.29322 0.30965 0.32218 0.32680 Eigenvalues --- 0.33139 0.33728 0.34219 0.34452 0.34466 Eigenvalues --- 0.34615 0.34654 0.34823 0.35130 0.35339 Eigenvalues --- 0.35370 0.35428 0.35488 0.35559 0.35590 Eigenvalues --- 0.35665 0.35924 0.36078 0.36211 0.36292 Eigenvalues --- 0.37324 0.41002 0.41967 0.42097 0.42358 Eigenvalues --- 0.43418 0.44874 0.45610 0.45837 0.46184 Eigenvalues --- 0.46580 0.46803 0.47187 0.47499 0.47798 Eigenvalues --- 0.49388 0.49460 0.49838 0.50395 0.52652 Eigenvalues --- 0.53108 0.54007 0.55328 0.56769 0.61431 Eigenvalues --- 0.63500 0.67024 1.25932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.77920111D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59520290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 -0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.349225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632376 2.627219 2 9 0 -3.562715 -1.019387 1.751030 3 9 0 -6.953508 -0.906462 -1.481384 4 8 0 -0.769919 0.276125 -1.203123 5 7 0 -2.139450 1.986226 0.764311 6 7 0 1.556495 -1.068165 0.257568 7 7 0 -1.855717 2.696813 -0.348946 8 7 0 -3.727015 3.486211 0.631602 9 7 0 8.614124 0.926861 -1.746301 10 6 0 -1.497959 -0.215961 -0.101466 11 6 0 -0.872971 -1.582251 0.305330 12 6 0 -1.382471 0.793795 1.068543 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802244 -2.536021 -0.888547 15 6 0 0.489480 -1.405532 0.914394 16 6 0 -3.934363 -0.804111 0.467465 17 6 0 -3.417754 -0.207624 -1.772131 18 6 0 2.656132 -0.963919 1.077845 19 6 0 -5.274464 -0.974714 0.158357 20 6 0 -4.752261 -0.367608 -2.134342 21 6 0 -3.261638 2.458899 1.325451 22 6 0 2.412125 -1.233188 2.402277 23 6 0 -5.660250 -0.748765 -1.156403 24 6 0 3.943309 -0.572075 0.491432 25 6 0 -2.836580 3.584768 -0.383143 26 6 0 5.139770 -0.644769 1.221752 27 6 0 3.983324 -0.109697 -0.833250 28 6 0 6.342745 -0.258794 0.652448 29 6 0 5.180902 0.277437 -1.414429 30 6 0 6.368260 0.205833 -0.671540 31 6 0 7.606035 0.603046 -1.263875 32 1 0 -1.530802 -2.008693 1.069484 33 1 0 -0.332057 1.063931 1.199488 34 1 0 -1.766361 0.383445 2.001123 35 1 0 -0.133948 -2.135064 -1.652019 36 1 0 -1.794045 -2.674800 -1.326886 37 1 0 -0.424293 -3.510978 -0.570036 38 1 0 -0.985777 1.225710 -1.277567 39 1 0 -2.686396 0.084262 -2.517597 40 1 0 -5.988679 -1.270779 0.917957 41 1 0 -5.088640 -0.201828 -3.152055 42 1 0 -3.687837 2.036041 2.224120 43 1 0 3.095440 -1.208809 3.239825 44 1 0 -2.900919 4.328218 -1.165560 45 1 0 5.137320 -1.016768 2.241280 46 1 0 3.057949 -0.056509 -1.396681 47 1 0 7.264299 -0.319369 1.222348 48 1 0 5.204634 0.636880 -2.438243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545422 4.266741 6.301802 0.000000 5 N 4.998348 3.468862 6.048632 2.944633 0.000000 6 N 2.562168 5.332835 8.687362 3.058257 4.821422 7 N 5.869599 4.597160 6.344563 2.787168 1.350844 8 N 7.094662 4.645485 5.845557 4.734478 2.188134 9 N 9.345173 12.817746 15.677449 9.422249 11.093457 10 C 3.815710 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593716 2.916656 6.358416 2.409081 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952751 4.109470 6.391006 2.829871 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233382 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255423 9.944755 4.298645 5.639084 19 C 6.554956 2.338523 2.347892 4.869204 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884156 3.517135 5.730085 4.167355 1.340747 22 C 1.712500 6.014029 10.144193 5.040073 5.810714 23 C 7.506174 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624112 11.079009 5.079910 6.604493 25 C 7.016487 5.126422 6.190830 3.986298 2.087577 26 C 4.702662 8.726610 12.394467 6.453874 7.753608 27 C 4.966883 8.027997 10.984953 4.783198 6.665842 28 C 6.077045 9.995176 13.481953 7.370161 8.774980 29 C 6.285575 9.388969 12.192211 5.954572 7.826521 30 C 6.759459 10.295352 13.392631 7.158291 8.809802 31 C 8.183990 11.681734 14.639201 8.382552 10.049936 32 H 2.797388 2.360487 6.093240 3.311205 4.052525 33 H 3.241231 3.883499 7.410340 2.566107 2.075254 34 H 3.293699 2.292896 6.379515 3.357321 2.058593 35 H 4.400841 4.958016 6.931449 2.533732 5.181287 36 H 4.822372 3.916905 5.456276 3.126037 5.120310 37 H 3.893458 4.630881 7.088350 3.855179 5.911133 38 H 5.144993 4.566560 6.340466 0.976652 2.465485 39 H 6.427117 4.495236 4.501501 2.331853 3.832432 40 H 6.973150 2.577306 2.611601 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781122 3.094368 5.749234 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073370 6.613660 44 H 7.958095 6.127099 6.627601 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959235 8.009419 46 H 4.893488 7.393809 10.047829 3.847166 5.987956 47 H 6.780615 10.862494 14.484505 8.413453 9.693094 48 H 7.109492 9.856959 12.293002 6.111542 8.124818 6 7 8 9 10 6 N 0.000000 7 N 5.117237 0.000000 8 N 6.985537 2.255300 0.000000 9 N 7.603009 10.709944 12.826083 0.000000 10 C 3.191371 2.945079 4.383168 10.308528 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572408 2.419651 3.596792 10.386191 1.549796 13 C 4.631536 3.311428 4.126006 11.733786 1.531782 14 C 3.005301 5.365028 6.865305 10.069523 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501210 4.152561 4.298464 12.859298 2.570149 17 C 5.440897 3.591819 4.417916 12.085273 2.544956 18 C 1.375836 5.982764 7.794059 6.859192 4.382544 19 C 6.832319 5.042350 4.745357 14.146964 3.860726 20 C 6.783245 4.579113 4.853194 13.434525 3.840060 21 C 6.065885 2.199277 1.324150 12.361898 3.507354 22 C 2.314976 6.420951 7.943366 7.767967 4.753129 23 C 7.360892 5.196004 4.986921 14.384486 4.326827 24 C 2.449016 6.709737 8.678895 5.391732 5.485048 25 C 6.431128 1.323528 1.353623 11.833904 4.039405 26 C 3.734805 7.910126 9.799651 4.832235 6.781905 27 C 2.828081 6.496571 8.632825 4.832435 5.530937 28 C 4.870236 8.772296 10.743629 3.509834 7.876984 29 C 4.212190 7.516824 9.686768 3.509829 6.824552 30 C 5.063536 8.599003 10.694561 2.592083 7.898120 31 C 6.457914 9.733740 11.846666 1.163544 9.214373 32 H 3.327944 4.925373 5.933722 10.930034 2.141516 33 H 2.999946 2.717626 4.209000 9.419693 2.165626 34 H 4.023498 3.298860 3.917513 11.049568 2.202773 35 H 2.764488 5.292403 7.051510 9.268928 2.819166 36 H 4.039541 5.460255 6.747599 11.021700 2.763188 37 H 3.252043 6.374521 7.830233 10.137603 3.497063 38 H 3.752553 1.945065 4.033507 9.615983 1.929756 39 H 5.199207 3.495497 4.751168 11.358109 2.709281 40 H 7.576729 5.867555 5.275042 15.005657 4.724238 41 H 7.518902 5.168301 5.456346 13.820848 4.711611 42 H 6.403628 3.227065 2.154215 12.974312 3.908380 43 H 3.358867 7.255833 8.682853 7.738114 5.766220 44 H 7.142464 2.102567 2.149697 12.020928 4.873413 45 H 4.093905 8.330817 10.071957 5.636192 7.082138 46 H 2.452417 5.729105 7.918367 5.653347 4.739125 47 H 5.836996 9.733500 11.646476 3.491131 8.862300 48 H 4.845977 7.645721 9.864937 3.491060 7.149309 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404538 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851231 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402195 5.991630 5.401267 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528344 6.982782 5.318055 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135908 26 C 6.154003 6.680761 8.288422 6.583140 4.722121 27 C 5.200806 5.764101 6.971618 5.365796 4.115871 28 C 7.344290 7.807691 9.382832 7.655802 5.970288 29 C 6.562423 7.036309 8.237083 6.632507 5.501386 30 C 7.522430 7.965389 9.363137 7.679909 6.298551 31 C 8.895587 9.288153 10.656921 8.982971 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618100 34 H 2.745509 1.088790 2.860911 4.219360 3.077375 35 H 2.164018 4.187898 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711731 6.238517 5.568643 43 H 4.949647 5.364380 7.153401 5.830686 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339659 6.867395 8.570086 6.883485 4.849142 46 H 4.547182 5.149532 6.111811 4.615981 3.709173 47 H 8.285588 8.719485 10.374910 8.627778 6.868243 48 H 7.027732 7.464055 8.476802 6.967887 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090199 6.840833 4.147683 4.709698 22 C 6.648723 7.243269 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881125 7.709850 1.467735 9.232573 9.085672 25 C 4.603359 4.080353 7.279761 5.198594 4.728404 26 C 9.106823 9.076654 2.508191 10.473583 10.449519 27 C 8.053808 7.461034 2.478592 9.350838 8.835711 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370130 8.619752 3.758571 10.646888 9.980084 30 C 10.414479 9.856385 4.267149 11.731814 11.230967 31 C 11.754080 11.065235 5.695662 13.054475 12.426880 32 H 2.755095 3.857358 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909060 4.160998 4.714475 4.188934 5.155749 35 H 4.550473 3.809572 4.075327 5.572144 4.968436 36 H 3.361567 2.986910 5.339843 4.148440 3.837468 37 H 4.552376 4.617141 4.323429 5.521535 5.573072 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590969 7.110531 3.981132 5.089864 43 H 7.567555 8.279117 2.219712 8.922194 9.548597 44 H 5.484120 4.605313 7.995023 5.958822 5.139726 45 H 9.245922 9.484275 2.740924 10.618172 10.833802 46 H 7.275052 6.488338 2.666108 8.525864 7.851134 47 H 11.234539 11.094397 4.655269 12.600879 12.476675 48 H 9.697466 8.689215 4.628206 10.915634 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711904 8.835276 0.000000 24 C 7.860894 2.536322 9.745508 0.000000 25 C 2.089868 7.649847 5.229775 8.000695 0.000000 26 C 8.956962 3.029839 11.059243 1.403627 9.169887 27 C 7.984181 3.768227 9.670126 1.403630 7.769347 28 C 10.004148 4.411477 12.148411 2.425153 10.005270 29 C 9.140143 4.951299 10.892669 2.426028 8.733957 30 C 10.089560 5.212499 12.076067 2.799649 9.809661 31 C 11.324977 6.617336 13.335413 4.228188 10.895621 32 H 4.797988 4.233724 4.857399 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632129 3.889984 34 H 2.645731 4.498241 5.139478 5.982685 4.132621 35 H 6.304940 4.871672 5.719045 4.864292 6.452189 36 H 5.961843 5.803169 4.322755 6.375341 6.415584 37 H 6.876251 4.697684 5.948856 5.370271 7.496910 38 H 3.670967 5.579711 5.075817 5.536902 3.128997 39 H 4.553989 7.206646 3.374994 7.310132 4.102681 40 H 4.638243 8.531009 2.164101 9.965666 5.933373 41 H 5.519553 9.390196 2.146743 9.746188 5.203552 42 H 1.080768 6.923087 4.803487 8.248568 3.149764 43 H 7.584811 1.081203 9.808188 2.945841 8.443527 44 H 3.135220 8.478628 5.778386 8.579158 1.081219 45 H 9.135726 2.738512 11.322702 2.164574 9.573129 46 H 7.326286 4.029113 8.748940 2.148172 7.002259 47 H 10.886908 5.076504 13.148643 3.409850 10.947495 48 H 9.442611 5.892869 11.027639 3.411086 8.807645 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732455 4.912427 6.826554 6.151736 7.009374 34 H 7.025617 6.429287 8.245545 7.742203 8.564271 35 H 6.188024 4.660946 7.125904 5.841596 6.979961 36 H 7.661225 6.340459 8.715630 7.574514 8.680482 37 H 6.510334 5.573606 7.606837 6.817867 7.743628 38 H 6.875145 5.164561 7.722432 6.240664 7.449113 39 H 8.704200 6.881846 9.575608 7.946615 9.241727 40 H 11.150181 10.190960 12.375727 11.515057 12.545948 41 H 11.133138 9.364073 12.047990 10.426531 11.729438 42 H 9.279985 8.532198 10.409083 9.746090 10.623540 43 H 2.927464 4.311186 4.259348 5.312265 5.292574 44 H 9.751028 8.197458 10.478128 9.043595 10.156564 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324294 3.300744 0.000000 34 H 9.927247 2.577938 1.778457 0.000000 35 H 8.219199 3.061658 4.289978 4.727908 0.000000 36 H 9.955388 2.501116 4.743214 4.519875 1.775655 37 H 9.049462 2.483797 4.906069 4.855773 1.774296 38 H 8.614356 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310801 4.507703 4.621126 3.491365 40 H 13.895605 4.521077 6.125969 4.662367 6.452104 41 H 12.859542 5.808990 6.569867 6.159166 5.525983 42 H 11.906768 4.727141 3.640897 2.544184 6.712131 43 H 6.626583 5.172264 4.590867 5.263722 5.934394 44 H 11.148213 6.857775 4.779966 5.184239 7.047467 45 H 4.583063 6.842578 5.943797 7.048339 6.647904 46 H 4.597579 5.563240 4.414478 5.917145 3.817564 47 H 2.673750 8.957176 7.721313 9.091384 8.142039 48 H 2.673390 8.041723 6.638555 8.268432 6.066488 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134725 4.672885 2.394302 0.000000 40 H 4.960397 6.180210 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303222 42 H 6.195814 7.016227 4.496618 5.224577 4.234973 43 H 6.849164 5.674816 6.556680 8.261330 9.376360 44 H 7.091788 8.242652 3.647721 4.459281 6.724884 45 H 7.970238 6.712385 7.409677 9.223324 11.207299 46 H 5.513817 4.974205 4.243819 5.854381 9.416660 47 H 9.700529 8.515484 8.757888 10.637972 13.290570 48 H 7.822010 7.237385 6.325747 7.910755 11.840333 41 42 43 44 45 41 H 0.000000 42 H 5.989455 0.000000 43 H 10.433087 7.587724 0.000000 44 H 5.408660 4.166922 9.274827 0.000000 45 H 11.589756 9.338272 2.281062 10.236636 0.000000 46 H 8.334829 7.936913 4.777697 7.401848 4.298911 47 H 13.105126 11.247257 4.716005 11.429516 2.459396 48 H 10.352026 10.137619 6.332119 8.996982 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357408100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814838877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2784 2550. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001308 -0.000001745 -0.000001337 2 9 0.000000854 -0.000001222 0.000001045 3 9 -0.000000705 0.000000879 0.000002705 4 8 -0.000000534 0.000000764 0.000000609 5 7 0.000000271 -0.000000541 0.000002468 6 7 0.000000136 -0.000000171 -0.000001425 7 7 -0.000000124 0.000000199 0.000002634 8 7 0.000000315 -0.000000588 0.000004145 9 7 -0.000000833 0.000001242 -0.000003432 10 6 -0.000000101 0.000000039 0.000000555 11 6 0.000000138 -0.000000247 -0.000000656 12 6 0.000000527 -0.000000784 0.000001197 13 6 -0.000000244 0.000000243 0.000001198 14 6 -0.000000391 0.000000582 -0.000001261 15 6 0.000000525 -0.000000599 -0.000001188 16 6 0.000000265 -0.000000353 0.000001271 17 6 -0.000000776 0.000001117 0.000001562 18 6 0.000000493 -0.000000697 -0.000001856 19 6 0.000000116 -0.000000186 0.000001890 20 6 -0.000000988 0.000001350 0.000002004 21 6 0.000000561 -0.000000867 0.000003159 22 6 0.000001138 -0.000001584 -0.000001933 23 6 -0.000000529 0.000000664 0.000002270 24 6 0.000000237 -0.000000299 -0.000002215 25 6 -0.000000271 0.000000271 0.000003742 26 6 0.000000633 -0.000000747 -0.000002815 27 6 -0.000000371 0.000000589 -0.000001966 28 6 0.000000324 -0.000000332 -0.000003221 29 6 -0.000000595 0.000000977 -0.000002223 30 6 -0.000000287 0.000000508 -0.000002848 31 6 -0.000000666 0.000000901 -0.000003145 32 1 0.000000545 -0.000000746 -0.000000570 33 1 0.000000584 -0.000000811 0.000000891 34 1 0.000000951 -0.000001350 0.000001122 35 1 -0.000000747 0.000001077 -0.000001322 36 1 -0.000000579 0.000000840 -0.000000889 37 1 -0.000000211 0.000000356 -0.000002099 38 1 -0.000000621 0.000000823 0.000001299 39 1 -0.000001194 0.000001625 0.000001346 40 1 0.000000463 -0.000000699 0.000002019 41 1 -0.000001484 0.000002015 0.000002294 42 1 0.000001068 -0.000001526 0.000003085 43 1 0.000001547 -0.000002124 -0.000002233 44 1 -0.000000592 0.000000715 0.000004276 45 1 0.000001083 -0.000001414 -0.000003068 46 1 -0.000000656 0.000000934 -0.000001462 47 1 0.000000575 -0.000000722 -0.000003613 48 1 -0.000001161 0.000001644 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000027 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= -2.32D-11 DEPred=-1.35D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00133 0.00195 0.00323 0.00378 0.00598 Eigenvalues --- 0.00642 0.01029 0.01244 0.01502 0.01566 Eigenvalues --- 0.01814 0.01903 0.01950 0.02047 0.02066 Eigenvalues --- 0.02123 0.02130 0.02164 0.02174 0.02178 Eigenvalues --- 0.02188 0.02197 0.02198 0.02222 0.02233 Eigenvalues --- 0.02245 0.02258 0.02273 0.02350 0.02447 Eigenvalues --- 0.02486 0.02512 0.02735 0.03579 0.04063 Eigenvalues --- 0.04934 0.05185 0.05419 0.05619 0.05674 Eigenvalues --- 0.05683 0.05969 0.06654 0.06717 0.07041 Eigenvalues --- 0.07810 0.08781 0.08865 0.09269 0.12739 Eigenvalues --- 0.14044 0.14853 0.15573 0.15956 0.15977 Eigenvalues --- 0.16000 0.16003 0.16006 0.16012 0.16019 Eigenvalues --- 0.16039 0.16083 0.16150 0.16389 0.17280 Eigenvalues --- 0.18005 0.19782 0.20984 0.22104 0.22244 Eigenvalues --- 0.22486 0.22825 0.23252 0.23842 0.24200 Eigenvalues --- 0.24674 0.24705 0.24989 0.25034 0.25250 Eigenvalues --- 0.25414 0.25891 0.26094 0.26585 0.27951 Eigenvalues --- 0.28679 0.29366 0.30998 0.32286 0.32599 Eigenvalues --- 0.33169 0.33882 0.34241 0.34455 0.34476 Eigenvalues --- 0.34640 0.34671 0.34819 0.35167 0.35338 Eigenvalues --- 0.35371 0.35424 0.35487 0.35559 0.35609 Eigenvalues --- 0.35672 0.35920 0.36084 0.36222 0.36327 Eigenvalues --- 0.37468 0.41163 0.42121 0.42260 0.42407 Eigenvalues --- 0.43430 0.44956 0.45543 0.45872 0.46185 Eigenvalues --- 0.46588 0.46812 0.47268 0.47498 0.47799 Eigenvalues --- 0.49428 0.49509 0.49820 0.50395 0.52674 Eigenvalues --- 0.53388 0.54054 0.55514 0.56874 0.61518 Eigenvalues --- 0.63490 0.67200 1.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.72699337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33143004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 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0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 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D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.920155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632333 2.627223 2 9 0 -3.562725 -1.019436 1.751009 3 9 0 -6.953491 -0.906478 -1.481432 4 8 0 -0.769917 0.276164 -1.203091 5 7 0 -2.139484 1.986224 0.764352 6 7 0 1.556504 -1.068158 0.257566 7 7 0 -1.855739 2.696832 -0.348888 8 7 0 -3.727061 3.486196 0.631641 9 7 0 8.614149 0.926770 -1.746342 10 6 0 -1.497964 -0.215946 -0.101450 11 6 0 -0.872965 -1.582236 0.305330 12 6 0 -1.382499 0.793794 1.068576 13 6 0 -2.971772 -0.418656 -0.466350 14 6 0 -0.802233 -2.535990 -0.888559 15 6 0 0.489486 -1.405513 0.914393 16 6 0 -3.934364 -0.804136 0.467445 17 6 0 -3.417743 -0.207591 -1.772131 18 6 0 2.656139 -0.963900 1.077844 19 6 0 -5.274461 -0.974748 0.158322 20 6 0 -4.752244 -0.367582 -2.134357 21 6 0 -3.261686 2.458876 1.325480 22 6 0 2.412127 -1.233149 2.402280 23 6 0 -5.660238 -0.748774 -1.156435 24 6 0 3.943319 -0.572074 0.491425 25 6 0 -2.836610 3.584778 -0.383088 26 6 0 5.139769 -0.644689 1.221772 27 6 0 3.983349 -0.109795 -0.833291 28 6 0 6.342747 -0.258736 0.652458 29 6 0 5.180931 0.277316 -1.414479 30 6 0 6.368278 0.205789 -0.671564 31 6 0 7.606056 0.602977 -1.263909 32 1 0 -1.530791 -2.008692 1.069480 33 1 0 -0.332089 1.063938 1.199538 34 1 0 -1.766397 0.383429 2.001145 35 1 0 -0.133951 -2.135013 -1.652034 36 1 0 -1.794036 -2.674781 -1.326890 37 1 0 -0.424261 -3.510944 -0.570064 38 1 0 -0.985781 1.225749 -1.277522 39 1 0 -2.686383 0.084321 -2.517585 40 1 0 -5.988678 -1.270839 0.917910 41 1 0 -5.088617 -0.201783 -3.152070 42 1 0 -3.687896 2.035998 2.224134 43 1 0 3.095439 -1.208765 3.239829 44 1 0 -2.900943 4.328242 -1.165492 45 1 0 5.137309 -1.016604 2.241330 46 1 0 3.057983 -0.056665 -1.396741 47 1 0 7.264292 -0.319249 1.222380 48 1 0 5.204673 0.636680 -2.438320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771414 4.686015 0.000000 4 O 4.545397 4.266739 6.301802 0.000000 5 N 4.998323 3.468876 6.048631 2.944630 0.000000 6 N 2.562168 5.332846 8.687363 3.058260 4.821453 7 N 5.869566 4.597175 6.344571 2.787168 1.350844 8 N 7.094641 4.645504 5.845555 4.734474 2.188133 9 N 9.345176 12.817778 15.677448 9.422266 11.093541 10 C 3.815696 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105083 6.373537 2.395747 3.814273 12 C 3.593692 2.916660 6.358414 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423577 2.826796 14 C 3.952764 4.109449 6.390993 2.829874 4.997077 15 C 1.749152 4.155646 7.834981 2.982930 4.293935 16 C 5.235168 1.353516 3.594958 3.737843 3.331044 17 C 6.233377 3.618374 3.615863 2.751147 3.588943 18 C 2.536710 6.255438 9.944757 4.298638 5.639106 19 C 6.554962 2.338523 2.347892 4.869204 4.354619 20 C 7.394582 4.115330 2.358433 4.140121 4.557349 21 C 5.884139 3.517151 5.730078 4.167351 1.340747 22 C 1.712500 6.014040 10.144197 5.040052 5.810709 23 C 7.506178 3.595281 1.342758 4.996790 4.854414 24 C 3.975697 7.624131 11.079010 5.079910 6.604534 25 C 7.016457 5.126441 6.190837 3.986295 2.087577 26 C 4.702663 8.726621 12.394466 6.453860 7.753609 27 C 4.966886 8.028031 10.984956 4.783226 6.665946 28 C 6.077046 9.995192 13.481952 7.370154 8.775000 29 C 6.285579 9.389004 12.192213 5.954601 7.826631 30 C 6.759462 10.295380 13.392630 7.158302 8.809870 31 C 8.183993 11.681764 14.639200 8.382566 10.050013 32 H 2.797391 2.360480 6.093251 3.311205 4.052526 33 H 3.241192 3.883500 7.410338 2.566107 2.075254 34 H 3.293689 2.292900 6.379510 3.357322 2.058593 35 H 4.400860 4.957994 6.931417 2.533729 5.181282 36 H 4.822381 3.916873 5.456259 3.126056 5.120312 37 H 3.893481 4.630869 7.088349 3.855178 5.911135 38 H 5.144962 4.566563 6.340469 0.976652 2.465482 39 H 6.427110 4.495236 4.501501 2.331854 3.832420 40 H 6.973159 2.577306 2.611603 5.841860 5.044634 41 H 8.347285 5.199720 2.601035 4.762155 5.368716 42 H 5.781113 3.094380 5.749218 4.832958 2.128619 43 H 2.449355 6.825217 11.106876 6.073346 6.613650 44 H 7.958063 6.127119 6.627613 4.578430 3.128764 45 H 4.435178 8.713840 12.651424 6.959210 8.009379 46 H 4.893492 7.393851 10.047835 3.847219 5.988104 47 H 6.780615 10.862504 14.484502 8.413438 9.693090 48 H 7.109496 9.857001 12.293004 6.111586 8.124963 6 7 8 9 10 6 N 0.000000 7 N 5.117259 0.000000 8 N 6.985566 2.255300 0.000000 9 N 7.603008 10.710020 12.826181 0.000000 10 C 3.191384 2.945081 4.383166 10.308554 0.000000 11 C 2.483722 4.438949 5.825920 10.025457 1.556548 12 C 3.572442 2.419652 3.596792 10.386260 1.549796 13 C 4.631543 3.311434 4.126005 11.733801 1.531781 14 C 3.005291 5.365030 6.865301 10.069496 2.546800 15 C 1.297597 4.891339 6.464366 8.861670 2.529222 16 C 5.501217 4.152573 4.298474 12.859318 2.570147 17 C 5.440898 3.591817 4.417902 12.085274 2.544955 18 C 1.375836 5.982773 7.794081 6.859193 4.382550 19 C 6.832325 5.042364 4.745366 14.146979 3.860725 20 C 6.783245 4.579114 4.853179 13.434521 3.840058 21 C 6.065918 2.199277 1.324150 12.361994 3.507352 22 C 2.314975 6.420931 7.943363 7.767972 4.753122 23 C 7.360894 5.196012 4.986918 14.384490 4.326826 24 C 2.449015 6.709765 8.678937 5.391733 5.485060 25 C 6.431151 1.323528 1.353623 11.833990 4.039405 26 C 3.734810 7.910111 9.799650 4.832235 6.781904 27 C 2.828074 6.496672 8.632937 4.832436 5.530972 28 C 4.870239 8.772300 10.743649 3.509834 7.876989 29 C 4.212185 7.516932 9.686890 3.509830 6.824587 30 C 5.063535 8.599062 10.694638 2.592084 7.898142 31 C 6.457914 9.733809 11.846755 1.163544 9.214397 32 H 3.327942 4.925375 5.933726 10.930032 2.141517 33 H 2.999988 2.717624 4.209000 9.419776 2.165626 34 H 4.023537 3.298860 3.917513 11.049643 2.202774 35 H 2.764486 5.292398 7.051497 9.268908 2.819160 36 H 4.039536 5.460268 6.747597 11.021679 2.763193 37 H 3.252016 6.374523 7.830233 10.137544 3.497064 38 H 3.752561 1.945064 4.033502 9.616019 1.929757 39 H 5.199207 3.495487 4.751146 11.358105 2.709282 40 H 7.576734 5.867570 5.275058 15.005674 4.724236 41 H 7.518899 5.168297 5.456325 13.820835 4.711610 42 H 6.403663 3.227065 2.154215 12.974412 3.908374 43 H 3.358867 7.255808 8.682846 7.738124 5.766211 44 H 7.142483 2.102568 2.149697 12.021012 4.873415 45 H 4.093916 8.330759 10.071910 5.636191 7.082126 46 H 2.452405 5.729259 7.918524 5.653347 4.739178 47 H 5.837000 9.733478 11.646468 3.491130 8.862298 48 H 4.845969 7.645873 9.865104 3.491061 7.149355 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520793 2.520282 0.000000 14 C 1.529713 3.905707 3.060762 0.000000 15 C 1.502818 2.892240 3.854951 2.489409 0.000000 16 C 3.162892 3.070303 1.395404 3.827312 4.486855 17 C 3.561094 3.635190 1.395888 3.611514 4.890692 18 C 3.665201 4.404562 5.861332 4.277681 2.217234 19 C 4.445652 4.370776 2.449864 4.851213 5.829262 20 C 4.740914 4.791948 2.440274 4.675104 6.152066 21 C 4.803882 2.523855 3.402190 5.991625 5.401276 22 C 3.912913 4.504048 6.154575 4.781121 2.437224 23 C 5.074386 5.062533 2.795182 5.183253 6.522173 24 C 4.924596 5.528384 6.982789 5.318043 3.578056 25 C 5.570265 3.465740 4.006581 6.469776 6.135909 26 C 6.154009 6.680769 8.288422 6.583153 4.722125 27 C 5.200800 5.764190 6.971638 5.365750 4.115867 28 C 7.344294 7.807714 9.382834 7.655806 5.970291 29 C 6.562418 7.036399 8.237104 6.632460 5.501382 30 C 7.522429 7.965448 9.363149 7.679887 6.298551 31 C 8.895586 9.288218 10.656935 8.982946 7.708735 32 H 1.094772 2.806408 2.638828 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188158 2.618106 34 H 2.745514 1.088790 2.860909 4.219362 3.077394 35 H 2.164019 4.187899 3.522067 1.090998 2.739962 36 H 2.169371 4.235403 2.686576 1.093192 3.442218 37 H 2.165079 4.704693 4.007844 1.093086 2.733384 38 H 3.225357 2.418294 2.703004 3.786247 3.728866 39 H 3.746297 3.881239 2.131196 3.615215 4.907568 40 H 5.161661 5.049980 3.426969 5.635881 6.479565 41 H 5.624143 5.704413 3.426537 5.380064 7.007162 42 H 4.969634 2.862384 3.711720 6.238508 5.568656 43 H 4.949646 5.364374 7.153397 5.830692 3.498193 44 H 6.419483 4.448489 4.798631 7.183242 6.978315 45 H 6.339671 6.867371 8.570079 6.883524 4.849151 46 H 4.547171 5.149655 6.111842 4.615904 3.709166 47 H 8.285594 8.719490 10.374907 8.627794 6.868247 48 H 7.027723 7.464170 8.476830 6.967820 6.135489 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620638 6.751771 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440344 4.090183 6.840861 4.147686 4.709682 22 C 6.648728 7.243263 1.373378 8.011601 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881137 7.709849 1.467735 9.232582 9.085669 25 C 4.603373 4.080346 7.279772 5.198608 4.728399 26 C 9.106828 9.076647 2.508192 10.473588 10.449512 27 C 8.053832 7.461042 2.478592 9.350855 8.835713 28 C 10.293236 10.057257 3.777471 11.649737 11.440150 29 C 9.370154 8.619759 3.758572 10.646905 9.980085 30 C 10.414496 9.856385 4.267150 11.731826 11.230963 31 C 11.754099 11.065236 5.695663 13.054489 12.426876 32 H 2.755098 3.857370 4.315327 3.989275 4.830691 33 H 4.123354 4.468654 3.613370 5.446781 5.718556 34 H 2.909059 4.160993 4.714511 4.188932 5.155743 35 H 4.550447 3.809550 4.075333 5.572114 4.968409 36 H 3.361541 2.986920 5.339843 4.148413 3.837469 37 H 4.552369 4.617147 4.323414 5.521529 5.573076 38 H 3.982398 2.865928 4.858590 5.029575 4.178411 39 H 3.355178 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869952 8.651743 1.083858 3.414818 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348591 4.590949 7.110566 3.981126 5.089841 43 H 7.567561 8.279109 2.219712 8.922202 9.548592 44 H 5.484136 4.605309 7.995029 5.958840 5.139725 45 H 9.245922 9.484265 2.740927 10.618175 10.833796 46 H 7.275083 6.488353 2.666107 8.525886 7.851140 47 H 11.234542 11.094387 4.655269 12.600882 12.476665 48 H 9.697496 8.689227 4.628206 10.915655 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854393 0.000000 23 C 4.711896 8.835278 0.000000 24 C 7.860942 2.536323 9.745510 0.000000 25 C 2.089868 7.649832 5.229782 8.000727 0.000000 26 C 8.956970 3.029837 11.059242 1.403628 9.169873 27 C 7.984290 3.768233 9.670133 1.403630 7.769452 28 C 10.004175 4.411477 12.148410 2.425153 10.005276 29 C 9.140260 4.951305 10.892676 2.426029 8.734073 30 C 10.089638 5.212503 12.076070 2.799650 9.809727 31 C 11.325065 6.617340 13.335416 4.228189 10.895698 32 H 4.797989 4.233725 4.857408 5.688928 5.924696 33 H 3.247192 3.775435 6.101287 4.632178 3.889983 34 H 2.645731 4.498255 5.139473 5.982734 4.132621 35 H 6.304929 4.871686 5.719015 4.864290 6.452178 36 H 5.961837 5.803173 4.322740 6.375334 6.415591 37 H 6.876251 4.697688 5.948854 5.370240 7.496910 38 H 3.670963 5.579686 5.075820 5.536910 3.128994 39 H 4.553969 7.206636 3.374994 7.310126 4.102663 40 H 4.638251 8.531019 2.164101 9.965677 5.933393 41 H 5.519532 9.390190 2.146744 9.746181 5.203541 42 H 1.080768 6.923101 4.803471 8.248621 3.149764 43 H 7.584812 1.081203 9.808191 2.945844 8.443506 44 H 3.135220 8.478607 5.778397 8.579184 1.081218 45 H 9.135691 2.738506 11.322701 2.164575 9.573070 46 H 7.326436 4.029119 8.748951 2.148171 7.002416 47 H 10.886910 5.076503 13.148639 3.409850 10.947473 48 H 9.442766 5.892876 11.027647 3.411087 8.807809 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810291 6.134500 8.076439 7.512862 8.386325 33 H 5.732462 4.912539 6.826580 6.151849 7.009447 34 H 7.025637 6.429376 8.245578 7.742294 8.564337 35 H 6.188048 4.660902 7.125918 5.841552 6.979946 36 H 7.661240 6.340423 8.715637 7.574477 8.680466 37 H 6.510340 5.573521 7.606827 6.817780 7.743577 38 H 6.875126 5.164617 7.722425 6.240722 7.449139 39 H 8.704188 6.881849 9.575597 7.946617 9.241722 40 H 11.150189 10.190979 12.375737 11.515076 12.545964 41 H 11.133127 9.364067 12.047977 10.426522 11.729427 42 H 9.280004 8.532307 10.409119 9.746207 10.623622 43 H 2.927460 4.311198 4.259349 5.312278 5.292583 44 H 9.751006 8.197561 10.478126 9.043710 10.156625 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149304 3.877401 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324373 3.300736 0.000000 34 H 9.927319 2.577936 1.778456 0.000000 35 H 8.219180 3.061659 4.289989 4.727912 0.000000 36 H 9.955369 2.501112 4.743221 4.519871 1.775655 37 H 9.049406 2.483802 4.906071 4.855779 1.774296 38 H 8.614388 4.033245 2.566968 3.473979 3.487205 39 H 10.381474 4.310815 4.507700 4.621121 3.491351 40 H 13.895622 4.521079 6.125969 4.662366 6.452072 41 H 12.859529 5.809004 6.569863 6.159159 5.525958 42 H 11.906860 4.727139 3.640898 2.544182 6.712119 43 H 6.626592 5.172264 4.590851 5.263732 5.934410 44 H 11.148287 6.857780 4.779965 5.184239 7.047456 45 H 4.583061 6.842590 5.943761 7.048329 6.647954 46 H 4.597579 5.563228 4.414636 5.917260 3.817479 47 H 2.673750 8.957181 7.721316 9.091401 8.142066 48 H 2.673390 8.041712 6.638697 8.268544 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983698 4.822040 0.000000 39 H 3.134754 4.672897 2.394298 0.000000 40 H 4.960363 6.180200 6.006818 4.954214 0.000000 41 H 4.505693 6.274832 4.731283 2.501030 4.303223 42 H 6.195798 7.016226 4.496613 5.224554 4.234972 43 H 6.849168 5.674822 6.556652 8.261317 9.376372 44 H 7.091800 8.242653 3.647720 4.459266 6.724907 45 H 7.970275 6.712431 7.409635 9.223311 11.207304 46 H 5.513755 4.974079 4.243916 5.854393 9.416682 47 H 9.700547 8.515493 8.757867 10.637957 13.290577 48 H 7.821955 7.237269 6.325834 7.910762 11.840356 41 42 43 44 45 41 H 0.000000 42 H 5.989428 0.000000 43 H 10.433080 7.587737 0.000000 44 H 5.408653 4.166922 9.274799 0.000000 45 H 11.589748 9.338250 2.281043 10.236567 0.000000 46 H 8.334826 7.937056 4.777711 7.402006 4.298911 47 H 13.105112 11.247271 4.716001 11.429484 2.459394 48 H 10.352018 10.137769 6.332134 8.997152 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1346080429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0803511532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2826 2636. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1444 408. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000989 -0.000001647 -0.000001850 2 9 0.000000734 -0.000001250 0.000000975 3 9 -0.000000581 0.000000870 0.000002807 4 8 -0.000000405 0.000000754 0.000000416 5 7 0.000000638 -0.000000695 0.000002385 6 7 0.000000477 0.000000097 -0.000001418 7 7 -0.000000100 0.000000109 0.000002351 8 7 0.000000412 -0.000000578 0.000003913 9 7 -0.000000784 0.000001304 -0.000003492 10 6 0.000000224 -0.000000220 0.000000768 11 6 0.000000045 0.000000192 -0.000000588 12 6 0.000000576 -0.000000543 0.000001263 13 6 -0.000000244 0.000000379 0.000000744 14 6 -0.000000353 0.000000240 -0.000001462 15 6 0.000000380 -0.000000889 -0.000000436 16 6 -0.000000169 -0.000000483 0.000001798 17 6 -0.000000967 0.000001075 0.000001372 18 6 0.000000017 -0.000000948 -0.000002099 19 6 0.000000433 -0.000000177 0.000002140 20 6 -0.000001150 0.000001300 0.000002204 21 6 0.000000480 -0.000000971 0.000003233 22 6 0.000001407 -0.000001558 -0.000001730 23 6 -0.000000547 0.000000796 0.000001744 24 6 0.000000518 -0.000000182 -0.000002096 25 6 -0.000000531 0.000000353 0.000004209 26 6 0.000000870 -0.000000772 -0.000002777 27 6 -0.000000442 0.000000760 -0.000002436 28 6 0.000000180 -0.000000498 -0.000002866 29 6 -0.000000684 0.000000943 -0.000002054 30 6 -0.000000180 0.000000644 -0.000003158 31 6 -0.000000898 0.000000783 -0.000002971 32 1 0.000000622 -0.000000735 -0.000000613 33 1 0.000000511 -0.000000758 0.000000891 34 1 0.000000933 -0.000001497 0.000001065 35 1 -0.000000676 0.000001135 -0.000001316 36 1 -0.000000559 0.000000886 -0.000000856 37 1 -0.000000286 0.000000433 -0.000002049 38 1 -0.000000630 0.000000902 0.000001346 39 1 -0.000001116 0.000001569 0.000001447 40 1 0.000000396 -0.000000707 0.000002020 41 1 -0.000001514 0.000002004 0.000002276 42 1 0.000000978 -0.000001400 0.000003172 43 1 0.000001648 -0.000002106 -0.000002283 44 1 -0.000000513 0.000000663 0.000004216 45 1 0.000001035 -0.000001477 -0.000003108 46 1 -0.000000599 0.000000948 -0.000001399 47 1 0.000000627 -0.000000756 -0.000003613 48 1 -0.000001200 0.000001705 -0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000100 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= 6.28D-11 DEPred=-1.92D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00155 0.00250 0.00332 0.00369 0.00609 Eigenvalues --- 0.00643 0.01022 0.01246 0.01510 0.01573 Eigenvalues --- 0.01815 0.01895 0.01948 0.02050 0.02066 Eigenvalues --- 0.02123 0.02130 0.02162 0.02177 0.02178 Eigenvalues --- 0.02187 0.02197 0.02199 0.02222 0.02235 Eigenvalues --- 0.02245 0.02258 0.02273 0.02351 0.02440 Eigenvalues --- 0.02480 0.02512 0.02744 0.03611 0.04038 Eigenvalues --- 0.04932 0.05109 0.05387 0.05618 0.05673 Eigenvalues --- 0.05682 0.05964 0.06642 0.06706 0.07029 Eigenvalues --- 0.07805 0.08794 0.08852 0.09261 0.12607 Eigenvalues --- 0.13929 0.14815 0.15496 0.15954 0.15984 Eigenvalues --- 0.16001 0.16004 0.16010 0.16012 0.16026 Eigenvalues --- 0.16043 0.16080 0.16151 0.16384 0.17280 Eigenvalues --- 0.18002 0.19778 0.21024 0.22093 0.22202 Eigenvalues --- 0.22504 0.22814 0.23031 0.23760 0.24165 Eigenvalues --- 0.24611 0.24699 0.24989 0.25030 0.25242 Eigenvalues --- 0.25417 0.25902 0.26097 0.26524 0.27907 Eigenvalues --- 0.28614 0.29295 0.30973 0.32207 0.32674 Eigenvalues --- 0.33147 0.33835 0.34200 0.34456 0.34480 Eigenvalues --- 0.34611 0.34669 0.34821 0.35154 0.35338 Eigenvalues --- 0.35371 0.35423 0.35487 0.35559 0.35625 Eigenvalues --- 0.35677 0.35925 0.36074 0.36211 0.36311 Eigenvalues --- 0.37426 0.41174 0.41838 0.42193 0.42369 Eigenvalues --- 0.43446 0.44925 0.45590 0.45742 0.46190 Eigenvalues --- 0.46594 0.46808 0.47287 0.47512 0.47801 Eigenvalues --- 0.49404 0.49570 0.49803 0.50365 0.52651 Eigenvalues --- 0.53238 0.53869 0.55335 0.56785 0.61503 Eigenvalues --- 0.63524 0.66977 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.22178072D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37574 0.62426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 -0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 -0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 -0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17843 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 -0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25278 -0.00000 -0.00000 0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 -0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12450 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A71 2.07530 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 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0.00000 1.21221 D44 -0.89809 -0.00000 0.00000 0.00000 0.00000 -0.89809 D45 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D46 -2.96733 0.00000 0.00000 0.00000 0.00000 -2.96733 D47 1.20556 0.00000 0.00000 0.00000 0.00000 1.20556 D48 -3.05741 0.00000 0.00000 0.00000 0.00001 -3.05740 D49 0.07273 0.00000 0.00001 0.00000 0.00001 0.07274 D50 1.15533 0.00000 0.00000 0.00000 0.00001 1.15534 D51 -1.99771 0.00000 0.00000 0.00000 0.00001 -1.99770 D52 -0.95620 0.00000 0.00000 0.00000 0.00001 -0.95619 D53 2.17395 0.00000 0.00001 0.00000 0.00001 2.17395 D54 1.11575 0.00000 0.00001 0.00000 0.00001 1.11577 D55 -0.98283 0.00000 0.00001 0.00000 0.00001 -0.98282 D56 -3.07506 0.00000 0.00001 0.00000 0.00001 -3.07505 D57 -1.05368 -0.00000 0.00001 0.00000 0.00001 -1.05367 D58 3.13092 -0.00000 0.00001 0.00000 0.00001 3.13093 D59 1.03869 -0.00000 0.00001 0.00000 0.00001 1.03870 D60 -3.12181 0.00000 0.00001 0.00000 0.00001 -3.12180 D61 1.06279 0.00000 0.00001 0.00000 0.00001 1.06280 D62 -1.02944 0.00000 0.00001 0.00000 0.00001 -1.02943 D63 1.87899 0.00000 0.00002 0.00000 0.00002 1.87901 D64 -1.25161 0.00000 0.00002 0.00000 0.00002 -1.25159 D65 -2.23775 0.00000 0.00002 0.00000 0.00002 -2.23773 D66 0.91484 0.00000 0.00002 0.00000 0.00002 0.91486 D67 -0.15549 0.00000 0.00002 0.00000 0.00002 -0.15546 D68 2.99710 0.00000 0.00002 0.00000 0.00002 2.99713 D69 -0.00744 -0.00000 -0.00000 -0.00000 -0.00000 -0.00744 D70 3.12613 -0.00000 -0.00000 -0.00000 -0.00000 3.12613 D71 -3.13802 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D74 0.01982 0.00000 -0.00000 0.00000 -0.00000 0.01982 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13254 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 0.00000 0.00000 -0.00594 D85 0.00294 -0.00000 -0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 0.00000 0.00000 -0.00000 0.00000 -3.12646 D87 3.13055 -0.00000 -0.00000 -0.00000 -0.00001 3.13054 D88 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D89 -2.96806 0.00000 0.00004 -0.00000 0.00003 -2.96802 D90 0.17556 0.00000 0.00004 -0.00000 0.00003 0.17559 D91 0.18804 0.00000 0.00004 -0.00000 0.00004 0.18808 D92 -2.95153 0.00000 0.00004 -0.00000 0.00004 -2.95149 D93 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00001 -0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.805368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632369 2.627217 2 9 0 -3.562717 -1.019398 1.751024 3 9 0 -6.953505 -0.906462 -1.481394 4 8 0 -0.769919 0.276135 -1.203117 5 7 0 -2.139458 1.986224 0.764323 6 7 0 1.556498 -1.068164 0.257566 7 7 0 -1.855725 2.696817 -0.348930 8 7 0 -3.727027 3.486205 0.631618 9 7 0 8.614130 0.926839 -1.746309 10 6 0 -1.497960 -0.215957 -0.101464 11 6 0 -0.872970 -1.582247 0.305327 12 6 0 -1.382476 0.793794 1.068551 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536013 -0.888554 15 6 0 0.489481 -1.405529 0.914392 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417752 -0.207614 -1.772131 18 6 0 2.656134 -0.963915 1.077844 19 6 0 -5.274464 -0.974720 0.158349 20 6 0 -4.752258 -0.367599 -2.134345 21 6 0 -3.261648 2.458891 1.325463 22 6 0 2.412124 -1.233181 2.402277 23 6 0 -5.660247 -0.748764 -1.156410 24 6 0 3.943312 -0.572076 0.491430 25 6 0 -2.836590 3.584770 -0.383125 26 6 0 5.139767 -0.644737 1.221762 27 6 0 3.983332 -0.109734 -0.833265 28 6 0 6.342744 -0.258767 0.652456 29 6 0 5.180912 0.277394 -1.414445 30 6 0 6.368265 0.205822 -0.671545 31 6 0 7.606040 0.603029 -1.263882 32 1 0 -1.530800 -2.008694 1.069479 33 1 0 -0.332063 1.063931 1.199499 34 1 0 -1.766367 0.383438 2.001128 35 1 0 -0.133946 -2.135051 -1.652025 36 1 0 -1.794042 -2.674792 -1.326893 37 1 0 -0.424287 -3.510970 -0.570047 38 1 0 -0.985779 1.225720 -1.277557 39 1 0 -2.686394 0.084277 -2.517594 40 1 0 -5.988678 -1.270791 0.917946 41 1 0 -5.088636 -0.201814 -3.152058 42 1 0 -3.687847 2.036029 2.224130 43 1 0 3.095439 -1.208803 3.239825 44 1 0 -2.900930 4.328223 -1.165538 45 1 0 5.137313 -1.016704 2.241301 46 1 0 3.057962 -0.056571 -1.396704 47 1 0 7.264293 -0.319316 1.222366 48 1 0 5.204648 0.636806 -2.438270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998340 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058259 4.821429 7 N 5.869591 4.597161 6.344561 2.787168 1.350844 8 N 7.094655 4.645485 5.845555 4.734479 2.188133 9 N 9.345173 12.817753 15.677450 9.422253 11.093477 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593709 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109467 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884149 3.517136 5.730084 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040069 5.810711 23 C 7.506173 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624116 11.079010 5.079910 6.604503 25 C 7.016479 5.126423 6.190827 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453869 7.753601 27 C 4.966884 8.028007 10.984956 4.783208 6.665875 28 C 6.077045 9.995177 13.481953 7.370158 8.774978 29 C 6.285576 9.388978 12.192214 5.954582 7.826554 30 C 6.759460 10.295358 13.392632 7.158294 8.809818 31 C 8.183991 11.681741 14.639202 8.382556 10.049954 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241222 3.883500 7.410340 2.566106 2.075254 34 H 3.293693 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958014 6.931445 2.533732 5.181287 36 H 4.822375 3.916901 5.456274 3.126039 5.120310 37 H 3.893464 4.630879 7.088350 3.855179 5.911134 38 H 5.144986 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781116 3.094369 5.749233 4.832964 2.128620 43 H 2.449356 6.825206 11.106872 6.073365 6.613656 44 H 7.958087 6.127100 6.627598 4.578432 3.128764 45 H 4.435178 8.713834 12.651423 6.959226 8.009397 46 H 4.893490 7.393823 10.047833 3.847186 5.988007 47 H 6.780615 10.862493 14.484504 8.413447 9.693083 48 H 7.109493 9.856972 12.293005 6.111558 8.124865 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709965 12.826108 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572415 2.419651 3.596792 10.386206 1.549796 13 C 4.631538 3.311427 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865305 10.069515 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152560 4.298464 12.859303 2.570149 17 C 5.440898 3.591817 4.417914 12.085274 2.544956 18 C 1.375836 5.982768 7.794063 6.859192 4.382545 19 C 6.832321 5.042350 4.745356 14.146968 3.860726 20 C 6.783246 4.579111 4.853191 13.434525 3.840059 21 C 6.065892 2.199277 1.324150 12.361921 3.507354 22 C 2.314976 6.420947 7.943363 7.767968 4.753127 23 C 7.360893 5.196003 4.986918 14.384488 4.326827 24 C 2.449015 6.709745 8.678905 5.391732 5.485051 25 C 6.431135 1.323528 1.353623 11.833929 4.039405 26 C 3.734807 7.910118 9.799642 4.832235 6.781902 27 C 2.828078 6.496606 8.632862 4.832435 5.530948 28 C 4.870237 8.772293 10.743627 3.509834 7.876983 29 C 4.212188 7.516860 9.686807 3.509829 6.824562 30 C 5.063535 8.599020 10.694581 2.592083 7.898125 31 C 6.457914 9.733760 11.846689 1.163544 9.214379 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999955 2.717626 4.209000 9.419711 2.165626 34 H 4.023504 3.298860 3.917513 11.049583 2.202773 35 H 2.764487 5.292403 7.051509 9.268921 2.819166 36 H 4.039540 5.460256 6.747598 11.021693 2.763188 37 H 3.252038 6.374521 7.830233 10.137590 3.497063 38 H 3.752556 1.945065 4.033507 9.615993 1.929756 39 H 5.199208 3.495494 4.751165 11.358109 2.709281 40 H 7.576730 5.867554 5.275042 15.005661 4.724238 41 H 7.518903 5.168298 5.456343 13.820846 4.711611 42 H 6.403634 3.227065 2.154215 12.974334 3.908379 43 H 3.358867 7.255829 8.682850 7.738117 5.766218 44 H 7.142470 2.102567 2.149697 12.020954 4.873413 45 H 4.093909 8.330793 10.071930 5.636192 7.082132 46 H 2.452412 5.729161 7.918423 5.653347 4.739143 47 H 5.836998 9.733486 11.646463 3.491131 8.862296 48 H 4.845973 7.645773 9.864994 3.491060 7.149324 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504047 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528352 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154006 6.680756 8.288421 6.583147 4.722122 27 C 5.200803 5.764127 6.971625 5.365780 4.115869 28 C 7.344292 7.807691 9.382831 7.655806 5.970289 29 C 6.562421 7.036334 8.237090 6.632491 5.501385 30 C 7.522430 7.965402 9.363140 7.679903 6.298551 31 C 8.895586 9.288167 10.656925 8.982964 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164019 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635899 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568645 43 H 4.949647 5.364377 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339664 6.867379 8.570082 6.883502 4.849145 46 H 4.547177 5.149572 6.111823 4.615952 3.709170 47 H 8.285590 8.719478 10.374907 8.627787 6.868245 48 H 7.027728 7.464090 8.476812 6.967863 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090197 6.840837 4.147682 4.709696 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709851 1.467735 9.232575 9.085672 25 C 4.603359 4.080351 7.279765 5.198593 4.728401 26 C 9.106823 9.076652 2.508191 10.473583 10.449518 27 C 8.053816 7.461039 2.478592 9.350844 8.835714 28 C 10.293229 10.057262 3.777471 11.649731 11.440156 29 C 9.370137 8.619756 3.758572 10.646894 9.980087 30 C 10.414483 9.856386 4.267150 11.731817 11.230967 31 C 11.754085 11.065236 5.695662 13.054479 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468656 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155748 35 H 4.550470 3.809570 4.075327 5.572140 4.968433 36 H 3.361563 2.986911 5.339843 4.148436 3.837468 37 H 4.552375 4.617142 4.323427 5.521534 5.573073 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348594 4.590968 7.110536 3.981132 5.089863 43 H 7.567556 8.279115 2.219712 8.922195 9.548595 44 H 5.484119 4.605310 7.995026 5.958821 5.139722 45 H 9.245919 9.484271 2.740925 10.618170 10.833800 46 H 7.275063 6.488346 2.666107 8.525873 7.851139 47 H 11.234537 11.094394 4.655269 12.600878 12.476672 48 H 9.697476 8.689222 4.628207 10.915642 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860904 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229773 8.000704 0.000000 26 C 8.956955 3.029838 11.059242 1.403628 9.169878 27 C 7.984215 3.768230 9.670130 1.403630 7.769384 28 C 10.004146 4.411477 12.148411 2.425153 10.005267 29 C 9.140178 4.951302 10.892673 2.426029 8.733997 30 C 10.089578 5.212500 12.076069 2.799649 9.809680 31 C 11.324998 6.617337 13.335415 4.228188 10.895643 32 H 4.797987 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775442 6.101288 4.632138 3.889984 34 H 2.645731 4.498240 5.139478 5.982693 4.132621 35 H 6.304940 4.871674 5.719041 4.864290 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697686 5.948856 5.370265 7.496910 38 H 3.670968 5.579706 5.075817 5.536905 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102678 40 H 4.638243 8.531010 2.164101 9.965668 5.933373 41 H 5.519550 9.390195 2.146743 9.746188 5.203549 42 H 1.080768 6.923086 4.803487 8.248578 3.149764 43 H 7.584808 1.081203 9.808188 2.945842 8.443522 44 H 3.135220 8.478624 5.778384 8.579167 1.081218 45 H 9.135703 2.738508 11.322700 2.164574 9.573103 46 H 7.326337 4.029116 8.748946 2.148171 7.002317 47 H 10.886896 5.076503 13.148641 3.409850 10.947480 48 H 9.442661 5.892872 11.027644 3.411086 8.807702 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076438 7.512866 8.386326 33 H 5.732449 4.912459 6.826553 6.151767 7.009390 34 H 7.025613 6.429311 8.245545 7.742227 8.564284 35 H 6.188032 4.660929 7.125909 5.841579 6.979955 36 H 7.661232 6.340445 8.715634 7.574500 8.680476 37 H 6.510343 5.573580 7.606842 6.817841 7.743617 38 H 6.875138 5.164582 7.722428 6.240685 7.449121 39 H 8.704197 6.881849 9.575606 7.946618 9.241727 40 H 11.150182 10.190966 12.375728 11.515063 12.545952 41 H 11.133136 9.364074 12.047988 10.426531 11.729437 42 H 9.279979 8.532230 10.409082 9.746123 10.623557 43 H 2.927461 4.311191 4.259347 5.312270 5.292577 44 H 9.751017 8.197496 10.478124 9.043636 10.156584 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324311 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219192 3.061658 4.289980 4.727908 0.000000 36 H 9.955382 2.501116 4.743215 4.519874 1.775655 37 H 9.049450 2.483797 4.906069 4.855773 1.774296 38 H 8.614366 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310803 4.507702 4.621125 3.491363 40 H 13.895609 4.521078 6.125969 4.662368 6.452100 41 H 12.859541 5.808992 6.569867 6.159166 5.525980 42 H 11.906788 4.727140 3.640897 2.544183 6.712130 43 H 6.626586 5.172264 4.590863 5.263721 5.934397 44 H 11.148236 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842583 5.943775 7.048324 6.647922 46 H 4.597579 5.563235 4.414529 5.917180 3.817531 47 H 2.673750 8.957178 7.721303 9.091378 8.142049 48 H 2.673390 8.041719 6.638597 8.268464 6.066462 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822040 0.000000 39 H 3.134729 4.672886 2.394300 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195812 7.016227 4.496619 5.224576 4.234973 43 H 6.849165 5.674819 6.556675 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459278 6.724883 45 H 7.970254 6.712409 7.409662 9.223320 11.207297 46 H 5.513792 4.974162 4.243856 5.854388 9.416668 47 H 9.700538 8.515496 8.757879 10.637968 13.290569 48 H 7.821989 7.237348 6.325778 7.910760 11.840341 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433086 7.587722 0.000000 44 H 5.408656 4.166922 9.274822 0.000000 45 H 11.589754 9.338250 2.281053 10.236608 0.000000 46 H 8.334832 7.936961 4.777703 7.401909 4.298911 47 H 13.105123 11.247246 4.716003 11.429500 2.459396 48 H 10.352028 10.137665 6.332125 8.997044 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355273999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812704834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2824 2634. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001299 -0.000001737 -0.000001403 2 9 0.000000864 -0.000001230 0.000001110 3 9 -0.000000679 0.000000879 0.000002716 4 8 -0.000000565 0.000000771 0.000000564 5 7 0.000000252 -0.000000542 0.000002427 6 7 0.000000127 -0.000000180 -0.000001465 7 7 -0.000000163 0.000000202 0.000002707 8 7 0.000000236 -0.000000508 0.000004150 9 7 -0.000000850 0.000001228 -0.000003428 10 6 -0.000000078 0.000000028 0.000000626 11 6 0.000000150 -0.000000245 -0.000000650 12 6 0.000000504 -0.000000740 0.000001212 13 6 -0.000000207 0.000000251 0.000001147 14 6 -0.000000375 0.000000581 -0.000001271 15 6 0.000000459 -0.000000601 -0.000001132 16 6 0.000000239 -0.000000341 0.000001212 17 6 -0.000000777 0.000001116 0.000001580 18 6 0.000000533 -0.000000690 -0.000001871 19 6 0.000000083 -0.000000193 0.000001869 20 6 -0.000000996 0.000001342 0.000002023 21 6 0.000000676 -0.000000975 0.000003179 22 6 0.000001135 -0.000001587 -0.000001859 23 6 -0.000000540 0.000000665 0.000002274 24 6 0.000000295 -0.000000278 -0.000002220 25 6 -0.000000194 0.000000227 0.000003689 26 6 0.000000588 -0.000000752 -0.000002819 27 6 -0.000000402 0.000000576 -0.000001930 28 6 0.000000317 -0.000000352 -0.000003160 29 6 -0.000000630 0.000000979 -0.000002240 30 6 -0.000000315 0.000000510 -0.000002852 31 6 -0.000000567 0.000000938 -0.000003189 32 1 0.000000550 -0.000000744 -0.000000568 33 1 0.000000566 -0.000000810 0.000000892 34 1 0.000000965 -0.000001349 0.000001097 35 1 -0.000000755 0.000001072 -0.000001312 36 1 -0.000000575 0.000000842 -0.000000891 37 1 -0.000000215 0.000000354 -0.000002097 38 1 -0.000000601 0.000000822 0.000001302 39 1 -0.000001192 0.000001622 0.000001353 40 1 0.000000468 -0.000000699 0.000002016 41 1 -0.000001488 0.000002013 0.000002288 42 1 0.000001041 -0.000001521 0.000003094 43 1 0.000001561 -0.000002120 -0.000002252 44 1 -0.000000600 0.000000735 0.000004257 45 1 0.000001079 -0.000001433 -0.000003074 46 1 -0.000000662 0.000000944 -0.000001462 47 1 0.000000595 -0.000000730 -0.000003617 48 1 -0.000001156 0.000001658 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004257 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= -8.87D-11 DEPred=-3.81D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00208 0.00334 0.00381 0.00598 Eigenvalues --- 0.00644 0.01032 0.01248 0.01505 0.01568 Eigenvalues --- 0.01816 0.01898 0.01949 0.02047 0.02065 Eigenvalues --- 0.02123 0.02131 0.02164 0.02174 0.02178 Eigenvalues --- 0.02187 0.02197 0.02198 0.02222 0.02234 Eigenvalues --- 0.02244 0.02258 0.02273 0.02345 0.02451 Eigenvalues --- 0.02488 0.02513 0.02737 0.03596 0.04066 Eigenvalues --- 0.04932 0.05172 0.05348 0.05620 0.05667 Eigenvalues --- 0.05683 0.05962 0.06660 0.06704 0.07041 Eigenvalues --- 0.07810 0.08807 0.08870 0.09260 0.12740 Eigenvalues --- 0.14047 0.14861 0.15686 0.15960 0.15985 Eigenvalues --- 0.16001 0.16004 0.16011 0.16013 0.16033 Eigenvalues --- 0.16040 0.16081 0.16151 0.16386 0.17289 Eigenvalues --- 0.18013 0.19785 0.21012 0.22100 0.22334 Eigenvalues --- 0.22546 0.22827 0.23299 0.23838 0.24208 Eigenvalues --- 0.24674 0.24744 0.24986 0.25035 0.25312 Eigenvalues --- 0.25438 0.25896 0.26115 0.26539 0.27936 Eigenvalues --- 0.28725 0.29395 0.31024 0.32300 0.32698 Eigenvalues --- 0.33222 0.33876 0.34258 0.34456 0.34482 Eigenvalues --- 0.34627 0.34677 0.34818 0.35177 0.35340 Eigenvalues --- 0.35371 0.35425 0.35491 0.35560 0.35646 Eigenvalues --- 0.35677 0.35930 0.36093 0.36245 0.36321 Eigenvalues --- 0.37520 0.41193 0.42183 0.42269 0.42435 Eigenvalues --- 0.43449 0.45035 0.45487 0.45782 0.46260 Eigenvalues --- 0.46595 0.46865 0.47282 0.47511 0.47800 Eigenvalues --- 0.49503 0.49611 0.49805 0.50433 0.52714 Eigenvalues --- 0.53316 0.53984 0.55459 0.56952 0.61624 Eigenvalues --- 0.63537 0.67052 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.21459893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79327 0.20673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 -0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 -0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 -0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05088 0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65200 0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 -0.00000 0.00000 2.69955 A1 1.56210 0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 0.00000 -0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 -0.00000 0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.91742 0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 -0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 0.00000 -0.00000 0.00000 -0.00000 1.90661 A27 2.14226 0.00000 -0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 0.00000 1.92339 A31 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 -0.00000 0.00000 1.92270 A33 1.89843 -0.00000 -0.00000 0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 -0.00000 0.00000 -0.00000 1.89368 A36 1.98367 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.754973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632358 2.627219 2 9 0 -3.562719 -1.019406 1.751021 3 9 0 -6.953502 -0.906467 -1.481404 4 8 0 -0.769918 0.276143 -1.203111 5 7 0 -2.139465 1.986225 0.764331 6 7 0 1.556499 -1.068161 0.257566 7 7 0 -1.855731 2.696821 -0.348920 8 7 0 -3.727038 3.486201 0.631624 9 7 0 8.614136 0.926819 -1.746318 10 6 0 -1.497961 -0.215954 -0.101460 11 6 0 -0.872968 -1.582243 0.305327 12 6 0 -1.382481 0.793795 1.068557 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802238 -2.536006 -0.888556 15 6 0 0.489483 -1.405524 0.914392 16 6 0 -3.934364 -0.804120 0.467456 17 6 0 -3.417750 -0.207609 -1.772132 18 6 0 2.656135 -0.963910 1.077844 19 6 0 -5.274463 -0.974726 0.158342 20 6 0 -4.752254 -0.367596 -2.134349 21 6 0 -3.261659 2.458886 1.325468 22 6 0 2.412125 -1.233172 2.402278 23 6 0 -5.660245 -0.748767 -1.156416 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836598 3.584771 -0.383115 26 6 0 5.139768 -0.644727 1.221764 27 6 0 3.983337 -0.109747 -0.833271 28 6 0 6.342745 -0.258762 0.652456 29 6 0 5.180918 0.277376 -1.414453 30 6 0 6.368269 0.205812 -0.671550 31 6 0 7.606045 0.603014 -1.263889 32 1 0 -1.530797 -2.008693 1.069479 33 1 0 -0.332069 1.063935 1.199508 34 1 0 -1.766373 0.383436 2.001132 35 1 0 -0.133945 -2.135041 -1.652027 36 1 0 -1.794039 -2.674788 -1.326893 37 1 0 -0.424281 -3.510963 -0.570051 38 1 0 -0.985780 1.225728 -1.277549 39 1 0 -2.686391 0.084287 -2.517593 40 1 0 -5.988678 -1.270802 0.917938 41 1 0 -5.088631 -0.201808 -3.152061 42 1 0 -3.687859 2.036020 2.224132 43 1 0 3.095439 -1.208792 3.239826 44 1 0 -2.900938 4.328227 -1.165526 45 1 0 5.137312 -1.016683 2.241307 46 1 0 3.057968 -0.056591 -1.396712 47 1 0 7.264294 -0.319304 1.222368 48 1 0 5.204655 0.636777 -2.438282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545411 4.266741 6.301803 0.000000 5 N 4.998335 3.468865 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058259 4.821435 7 N 5.869585 4.597162 6.344562 2.787169 1.350844 8 N 7.094651 4.645486 5.845553 4.734478 2.188133 9 N 9.345174 12.817760 15.677451 9.422257 11.093495 10 C 3.815704 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395747 3.814271 12 C 3.593704 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952757 4.109464 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255429 9.944756 4.298643 5.639093 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140122 4.557354 21 C 5.884145 3.517137 5.730081 4.167355 1.340747 22 C 1.712500 6.014033 10.144195 5.040065 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624120 11.079011 5.079911 6.604512 25 C 7.016474 5.126425 6.190827 3.986298 2.087577 26 C 4.702662 8.726614 12.394466 6.453868 7.753605 27 C 4.966885 8.028014 10.984957 4.783213 6.665893 28 C 6.077046 9.995181 13.481953 7.370158 8.774986 29 C 6.285577 9.388985 12.192214 5.954588 7.826575 30 C 6.759460 10.295364 13.392632 7.158297 8.809833 31 C 8.183991 11.681747 14.639202 8.382559 10.049971 32 H 2.797389 2.360486 6.093244 3.311205 4.052525 33 H 3.241215 3.883500 7.410340 2.566106 2.075254 34 H 3.293691 2.292898 6.379514 3.357321 2.058593 35 H 4.400848 4.958010 6.931440 2.533732 5.181286 36 H 4.822377 3.916896 5.456270 3.126042 5.120310 37 H 3.893469 4.630877 7.088349 3.855179 5.911134 38 H 5.144980 4.566560 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044627 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781114 3.094369 5.749230 4.832963 2.128620 43 H 2.449356 6.825209 11.106873 6.073361 6.613656 44 H 7.958081 6.127102 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959223 8.009395 46 H 4.893490 7.393830 10.047834 3.847194 5.988031 47 H 6.780615 10.862497 14.484504 8.413446 9.693088 48 H 7.109494 9.856980 12.293006 6.111565 8.124890 6 7 8 9 10 6 N 0.000000 7 N 5.117248 0.000000 8 N 6.985550 2.255300 0.000000 9 N 7.603008 10.709983 12.826131 0.000000 10 C 3.191377 2.945079 4.383167 10.308540 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572421 2.419651 3.596791 10.386220 1.549796 13 C 4.631539 3.311428 4.126004 11.733794 1.531782 14 C 3.005296 5.365029 6.865303 10.069509 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152562 4.298463 12.859307 2.570148 17 C 5.440898 3.591817 4.417911 12.085275 2.544956 18 C 1.375836 5.982771 7.794069 6.859193 4.382547 19 C 6.832322 5.042351 4.745355 14.146971 3.860726 20 C 6.783246 4.579111 4.853187 13.434525 3.840059 21 C 6.065899 2.199277 1.324150 12.361942 3.507353 22 C 2.314976 6.420944 7.943364 7.767969 4.753126 23 C 7.360894 5.196004 4.986916 14.384489 4.326827 24 C 2.449016 6.709753 8.678915 5.391732 5.485053 25 C 6.431140 1.323528 1.353623 11.833949 4.039404 26 C 3.734808 7.910120 9.799647 4.832235 6.781904 27 C 2.828077 6.496624 8.632882 4.832435 5.530954 28 C 4.870238 8.772299 10.743636 3.509834 7.876985 29 C 4.212187 7.516881 9.686830 3.509829 6.824569 30 C 5.063535 8.599034 10.694598 2.592083 7.898130 31 C 6.457914 9.733776 11.846709 1.163544 9.214384 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999963 2.717626 4.209000 9.419728 2.165626 34 H 4.023511 3.298860 3.917513 11.049598 2.202773 35 H 2.764485 5.292403 7.051507 9.268915 2.819165 36 H 4.039538 5.460258 6.747597 11.021687 2.763189 37 H 3.252033 6.374522 7.830232 10.137578 3.497063 38 H 3.752558 1.945066 4.033507 9.616002 1.929756 39 H 5.199208 3.495493 4.751162 11.358109 2.709281 40 H 7.576732 5.867556 5.275042 15.005665 4.724237 41 H 7.518902 5.168298 5.456338 13.820845 4.711611 42 H 6.403641 3.227065 2.154215 12.974355 3.908378 43 H 3.358867 7.255825 8.682850 7.738119 5.766216 44 H 7.142475 2.102567 2.149697 12.020974 4.873413 45 H 4.093910 8.330788 10.071929 5.636192 7.082131 46 H 2.452411 5.729186 7.918448 5.653347 4.739152 47 H 5.836999 9.733489 11.646469 3.491131 8.862298 48 H 4.845972 7.645800 9.865023 3.491060 7.149332 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486854 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404547 5.861330 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851225 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803880 2.523855 3.402193 5.991628 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528361 6.982786 5.318049 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154006 6.680760 8.288422 6.583147 4.722123 27 C 5.200803 5.764143 6.971629 5.365773 4.115869 28 C 7.344292 7.807698 9.382833 7.655805 5.970289 29 C 6.562420 7.036351 8.237094 6.632483 5.501384 30 C 7.522430 7.965414 9.363143 7.679898 6.298551 31 C 8.895586 9.288181 10.656928 8.982959 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745510 1.088790 2.860911 4.219360 3.077380 35 H 2.164019 4.187899 3.522083 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615208 4.907569 40 H 5.161664 5.049980 3.426969 5.635896 6.479563 41 H 5.624140 5.704418 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711728 6.238514 5.568647 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339665 6.867378 8.570082 6.883505 4.849146 46 H 4.547176 5.149591 6.111828 4.615941 3.709169 47 H 8.285591 8.719482 10.374908 8.627787 6.868245 48 H 7.027727 7.464110 8.476817 6.967853 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751773 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090194 6.840844 4.147681 4.709693 22 C 6.648725 7.243267 1.373378 8.011597 8.523998 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881131 7.709851 1.467735 9.232578 9.085672 25 C 4.603360 4.080349 7.279768 5.198594 4.728399 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053820 7.461040 2.478592 9.350847 8.835714 28 C 10.293231 10.057261 3.777471 11.649733 11.440155 29 C 9.370142 8.619758 3.758572 10.646898 9.980087 30 C 10.414487 9.856387 4.267150 11.731820 11.230967 31 C 11.754089 11.065237 5.695662 13.054482 12.426880 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613354 5.446781 5.718559 34 H 2.909060 4.160997 4.714487 4.188935 5.155748 35 H 4.550466 3.809566 4.075327 5.572136 4.968429 36 H 3.361559 2.986912 5.339842 4.148432 3.837467 37 H 4.552373 4.617142 4.323424 5.521532 5.573073 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590964 7.110543 3.981129 5.089858 43 H 7.567557 8.279114 2.219712 8.922197 9.548595 44 H 5.484121 4.605309 7.995029 5.958822 5.139721 45 H 9.245920 9.484270 2.740925 10.618172 10.833799 46 H 7.275068 6.488348 2.666107 8.525876 7.851140 47 H 11.234539 11.094393 4.655269 12.600879 12.476671 48 H 9.697482 8.689224 4.628207 10.915645 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711900 8.835276 0.000000 24 C 7.860915 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229773 8.000713 0.000000 26 C 8.956961 3.029838 11.059243 1.403628 9.169881 27 C 7.984234 3.768231 9.670131 1.403630 7.769403 28 C 10.004156 4.411477 12.148411 2.425153 10.005274 29 C 9.140200 4.951303 10.892674 2.426029 8.734019 30 C 10.089595 5.212501 12.076070 2.799649 9.809696 31 C 11.325017 6.617338 13.335416 4.228188 10.895661 32 H 4.797987 4.233725 4.857402 5.688928 5.924693 33 H 3.247191 3.775442 6.101288 4.632149 3.889984 34 H 2.645731 4.498243 5.139478 5.982703 4.132621 35 H 6.304938 4.871675 5.719037 4.864288 6.452188 36 H 5.961840 5.803171 4.322750 6.375336 6.415584 37 H 6.876249 4.697687 5.948855 5.370259 7.496910 38 H 3.670967 5.579702 5.075817 5.536908 3.128997 39 H 4.553984 7.206642 3.374994 7.310131 4.102675 40 H 4.638242 8.531013 2.164101 9.965671 5.933375 41 H 5.519546 9.390194 2.146743 9.746187 5.203547 42 H 1.080768 6.923089 4.803483 8.248589 3.149764 43 H 7.584809 1.081203 9.808189 2.945843 8.443520 44 H 3.135220 8.478622 5.778384 8.579175 1.081219 45 H 9.135703 2.738508 11.322701 2.164575 9.573099 46 H 7.326361 4.029117 8.748947 2.148171 7.002342 47 H 10.886903 5.076503 13.148641 3.409850 10.947484 48 H 9.442688 5.892873 11.027645 3.411086 8.807731 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512865 8.386326 33 H 5.732454 4.912479 6.826562 6.151787 7.009405 34 H 7.025619 6.429326 8.245554 7.742243 8.564297 35 H 6.188033 4.660921 7.125909 5.841571 6.979951 36 H 7.661233 6.340439 8.715633 7.574494 8.680472 37 H 6.510342 5.573566 7.606837 6.817827 7.743607 38 H 6.875137 5.164591 7.722430 6.240695 7.449128 39 H 8.704195 6.881850 9.575604 7.946618 9.241726 40 H 11.150184 10.190970 12.375731 11.515067 12.545956 41 H 11.133134 9.364073 12.047986 10.426530 11.729435 42 H 9.279987 8.532249 10.409093 9.746144 10.623575 43 H 2.927461 4.311193 4.259347 5.312272 5.292578 44 H 9.751019 8.197515 10.478130 9.043658 10.156599 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324327 3.300742 0.000000 34 H 9.927276 2.577937 1.778457 0.000000 35 H 8.219187 3.061658 4.289982 4.727909 0.000000 36 H 9.955377 2.501115 4.743216 4.519873 1.775655 37 H 9.049439 2.483798 4.906070 4.855774 1.774296 38 H 8.614373 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310805 4.507702 4.621125 3.491361 40 H 13.895613 4.521078 6.125969 4.662368 6.452095 41 H 12.859539 5.808994 6.569866 6.159165 5.525976 42 H 11.906808 4.727139 3.640897 2.544183 6.712128 43 H 6.626587 5.172264 4.590861 5.263723 5.934398 44 H 11.148254 6.857775 4.779966 5.184239 7.047465 45 H 4.583062 6.842584 5.943774 7.048326 6.647926 46 H 4.597579 5.563233 4.414554 5.917198 3.817518 47 H 2.673750 8.957178 7.721309 9.091385 8.142050 48 H 2.673390 8.041717 6.638621 8.268483 6.066450 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134732 4.672888 2.394300 0.000000 40 H 4.960387 6.180206 6.006814 4.954214 0.000000 41 H 4.505686 6.274827 4.731283 2.501032 4.303223 42 H 6.195809 7.016225 4.496618 5.224572 4.234971 43 H 6.849166 5.674820 6.556670 8.261325 9.376364 44 H 7.091789 8.242652 3.647722 4.459276 6.724885 45 H 7.970257 6.712413 7.409657 9.223318 11.207299 46 H 5.513782 4.974144 4.243871 5.854389 9.416672 47 H 9.700538 8.515494 8.757879 10.637966 13.290572 48 H 7.821979 7.237330 6.325793 7.910761 11.840345 41 42 43 44 45 41 H 0.000000 42 H 5.989448 0.000000 43 H 10.433085 7.587726 0.000000 44 H 5.408654 4.166922 9.274818 0.000000 45 H 11.589753 9.338252 2.281051 10.236603 0.000000 46 H 8.334831 7.936984 4.777705 7.401934 4.298911 47 H 13.105121 11.247255 4.716002 11.429503 2.459395 48 H 10.352026 10.137692 6.332127 8.997074 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352901207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810332041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2621 2161. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000001748 -0.000001463 2 9 0.000000856 -0.000001216 0.000001056 3 9 -0.000000665 0.000000882 0.000002730 4 8 -0.000000578 0.000000771 0.000000542 5 7 0.000000346 -0.000000575 0.000002364 6 7 0.000000173 -0.000000146 -0.000001408 7 7 -0.000000181 0.000000199 0.000002657 8 7 0.000000274 -0.000000457 0.000004094 9 7 -0.000000860 0.000001247 -0.000003421 10 6 0.000000007 0.000000009 0.000000625 11 6 0.000000172 -0.000000184 -0.000000594 12 6 0.000000508 -0.000000734 0.000001204 13 6 -0.000000183 0.000000277 0.000001135 14 6 -0.000000367 0.000000548 -0.000001283 15 6 0.000000460 -0.000000637 -0.000001084 16 6 0.000000205 -0.000000384 0.000001388 17 6 -0.000000856 0.000001113 0.000001480 18 6 0.000000509 -0.000000707 -0.000001902 19 6 0.000000099 -0.000000181 0.000001885 20 6 -0.000001003 0.000001331 0.000002049 21 6 0.000000616 -0.000000925 0.000003197 22 6 0.000001179 -0.000001572 -0.000001917 23 6 -0.000000532 0.000000692 0.000002175 24 6 0.000000279 -0.000000287 -0.000002215 25 6 -0.000000242 0.000000187 0.000003774 26 6 0.000000566 -0.000000772 -0.000002843 27 6 -0.000000410 0.000000587 -0.000001908 28 6 0.000000303 -0.000000412 -0.000003043 29 6 -0.000000746 0.000000992 -0.000002276 30 6 -0.000000367 0.000000502 -0.000002834 31 6 -0.000000430 0.000000965 -0.000003255 32 1 0.000000538 -0.000000741 -0.000000576 33 1 0.000000562 -0.000000810 0.000000889 34 1 0.000000948 -0.000001373 0.000001116 35 1 -0.000000746 0.000001078 -0.000001317 36 1 -0.000000589 0.000000842 -0.000000897 37 1 -0.000000220 0.000000358 -0.000002093 38 1 -0.000000608 0.000000821 0.000001318 39 1 -0.000001172 0.000001614 0.000001360 40 1 0.000000460 -0.000000694 0.000002024 41 1 -0.000001477 0.000002005 0.000002308 42 1 0.000001029 -0.000001529 0.000003131 43 1 0.000001568 -0.000002116 -0.000002242 44 1 -0.000000591 0.000000714 0.000004265 45 1 0.000001085 -0.000001443 -0.000003088 46 1 -0.000000642 0.000000957 -0.000001452 47 1 0.000000615 -0.000000735 -0.000003630 48 1 -0.000001142 0.000001685 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000021 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= 1.77D-11 DEPred=-2.75D-12 R=-6.44D+00 Trust test=-6.44D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00156 0.00231 0.00328 0.00381 0.00613 Eigenvalues --- 0.00643 0.01024 0.01283 0.01508 0.01570 Eigenvalues --- 0.01816 0.01900 0.01951 0.02049 0.02065 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02187 0.02197 0.02199 0.02223 0.02234 Eigenvalues --- 0.02244 0.02258 0.02273 0.02354 0.02445 Eigenvalues --- 0.02483 0.02513 0.02741 0.03611 0.04053 Eigenvalues --- 0.04932 0.05133 0.05361 0.05620 0.05668 Eigenvalues --- 0.05683 0.05961 0.06623 0.06664 0.07067 Eigenvalues --- 0.07807 0.08769 0.08867 0.09262 0.12689 Eigenvalues --- 0.14050 0.14833 0.15565 0.15960 0.15985 Eigenvalues --- 0.16001 0.16005 0.16011 0.16013 0.16029 Eigenvalues --- 0.16047 0.16080 0.16150 0.16387 0.17273 Eigenvalues --- 0.18009 0.19787 0.21075 0.22094 0.22265 Eigenvalues --- 0.22516 0.22824 0.23193 0.23862 0.24177 Eigenvalues --- 0.24652 0.24693 0.24989 0.25029 0.25279 Eigenvalues --- 0.25427 0.25898 0.26117 0.26530 0.27944 Eigenvalues --- 0.28684 0.29361 0.30991 0.32249 0.32673 Eigenvalues --- 0.33236 0.33849 0.34228 0.34456 0.34479 Eigenvalues --- 0.34618 0.34690 0.34808 0.35169 0.35340 Eigenvalues --- 0.35370 0.35422 0.35489 0.35559 0.35631 Eigenvalues --- 0.35676 0.35924 0.36083 0.36224 0.36321 Eigenvalues --- 0.37526 0.41170 0.41885 0.42156 0.42362 Eigenvalues --- 0.43442 0.44979 0.45568 0.45708 0.46219 Eigenvalues --- 0.46597 0.46767 0.47347 0.47522 0.47799 Eigenvalues --- 0.49459 0.49547 0.49761 0.50240 0.52717 Eigenvalues --- 0.53219 0.53889 0.55369 0.56865 0.61561 Eigenvalues --- 0.63536 0.66897 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.16086833D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55964711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 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1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.714618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632383 2.627217 2 9 0 -3.562714 -1.019382 1.751032 3 9 0 -6.953511 -0.906458 -1.481378 4 8 0 -0.769920 0.276119 -1.203128 5 7 0 -2.139445 1.986225 0.764308 6 7 0 1.556494 -1.068167 0.257567 7 7 0 -1.855714 2.696810 -0.348952 8 7 0 -3.727007 3.486214 0.631602 9 7 0 8.614121 0.926873 -1.746294 10 6 0 -1.497959 -0.215964 -0.101469 11 6 0 -0.872973 -1.582254 0.305328 12 6 0 -1.382467 0.793793 1.068539 13 6 0 -2.971774 -0.418664 -0.466349 14 6 0 -0.802246 -2.536025 -0.888548 15 6 0 0.489479 -1.405536 0.914392 16 6 0 -3.934363 -0.804108 0.467466 17 6 0 -3.417756 -0.207627 -1.772131 18 6 0 2.656131 -0.963921 1.077845 19 6 0 -5.274465 -0.974709 0.158361 20 6 0 -4.752263 -0.367610 -2.134340 21 6 0 -3.261630 2.458901 1.325450 22 6 0 2.412123 -1.233193 2.402276 23 6 0 -5.660252 -0.748763 -1.156398 24 6 0 3.943308 -0.572075 0.491432 25 6 0 -2.836575 3.584767 -0.383146 26 6 0 5.139768 -0.644771 1.221752 27 6 0 3.983322 -0.109692 -0.833248 28 6 0 6.342743 -0.258792 0.652450 29 6 0 5.180900 0.277445 -1.414425 30 6 0 6.368258 0.205839 -0.671536 31 6 0 7.606032 0.603055 -1.263870 32 1 0 -1.530804 -2.008695 1.069482 33 1 0 -0.332052 1.063928 1.199481 34 1 0 -1.766355 0.383445 2.001120 35 1 0 -0.133947 -2.135071 -1.652020 36 1 0 -1.794047 -2.674802 -1.326888 37 1 0 -0.424298 -3.510983 -0.570035 38 1 0 -0.985777 1.225705 -1.277573 39 1 0 -2.686399 0.084255 -2.517598 40 1 0 -5.988679 -1.270771 0.917963 41 1 0 -5.088644 -0.201832 -3.152053 42 1 0 -3.687827 2.036046 2.224121 43 1 0 3.095439 -1.208816 3.239824 44 1 0 -2.900915 4.328217 -1.165564 45 1 0 5.137318 -1.016773 2.241279 46 1 0 3.057947 -0.056503 -1.396679 47 1 0 7.264297 -0.319368 1.222350 48 1 0 5.204631 0.636890 -2.438239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545425 4.266741 6.301802 0.000000 5 N 4.998349 3.468860 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687362 3.058257 4.821418 7 N 5.869602 4.597157 6.344561 2.787168 1.350844 8 N 7.094663 4.645482 5.845561 4.734480 2.188133 9 N 9.345172 12.817742 15.677450 9.422247 11.093446 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593718 2.916655 6.358417 2.409081 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952749 4.109473 6.391009 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235165 1.353516 3.594958 3.737844 3.331036 17 C 6.233382 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298646 5.639080 19 C 6.554954 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557358 21 C 5.884156 3.517133 5.730088 4.167357 1.340747 22 C 1.712500 6.014026 10.144192 5.040076 5.810712 23 C 7.506172 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624108 11.079009 5.079910 6.604487 25 C 7.016489 5.126420 6.190830 3.986300 2.087577 26 C 4.702662 8.726607 12.394466 6.453875 7.753602 27 C 4.966883 8.027994 10.984954 4.783196 6.665833 28 C 6.077045 9.995172 13.481953 7.370161 8.774973 29 C 6.285575 9.388965 12.192212 5.954570 7.826511 30 C 6.759458 10.295349 13.392631 7.158290 8.809792 31 C 8.183989 11.681730 14.639202 8.382550 10.049925 32 H 2.797387 2.360489 6.093239 3.311205 4.052525 33 H 3.241235 3.883499 7.410340 2.566106 2.075254 34 H 3.293698 2.292895 6.379516 3.357321 2.058593 35 H 4.400840 4.958020 6.931454 2.533733 5.181287 36 H 4.822372 3.916911 5.456278 3.126034 5.120310 37 H 3.893456 4.630884 7.088351 3.855179 5.911133 38 H 5.144996 4.566559 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832435 40 H 6.973148 2.577306 2.611601 5.841861 5.044624 41 H 8.347286 5.199720 2.601035 4.762155 5.368729 42 H 5.781121 3.094367 5.749239 4.832966 2.128620 43 H 2.449357 6.825202 11.106870 6.073372 6.613658 44 H 7.958098 6.127097 6.627601 4.578432 3.128764 45 H 4.435178 8.713834 12.651422 6.959237 8.009415 46 H 4.893488 7.393806 10.047830 3.847163 5.987945 47 H 6.780615 10.862490 14.484505 8.413453 9.693087 48 H 7.109492 9.856955 12.293003 6.111540 8.124806 6 7 8 9 10 6 N 0.000000 7 N 5.117234 0.000000 8 N 6.985533 2.255300 0.000000 9 N 7.603009 10.709934 12.826069 0.000000 10 C 3.191370 2.945079 4.383169 10.308525 0.000000 11 C 2.483722 4.438946 5.825919 10.025459 1.556547 12 C 3.572403 2.419651 3.596792 10.386181 1.549796 13 C 4.631536 3.311427 4.126009 11.733785 1.531782 14 C 3.005303 5.365028 6.865308 10.069527 2.546801 15 C 1.297597 4.891340 6.464359 8.861670 2.529222 16 C 5.501209 4.152558 4.298465 12.859296 2.570149 17 C 5.440898 3.591820 4.417922 12.085273 2.544956 18 C 1.375836 5.982762 7.794054 6.859192 4.382543 19 C 6.832319 5.042348 4.745358 14.146963 3.860726 20 C 6.783246 4.579113 4.853199 13.434526 3.840060 21 C 6.065881 2.199277 1.324150 12.361884 3.507355 22 C 2.314976 6.420951 7.943363 7.767967 4.753129 23 C 7.360893 5.196003 4.986924 14.384487 4.326827 24 C 2.449016 6.709732 8.678887 5.391731 5.485046 25 C 6.431125 1.323528 1.353623 11.833893 4.039405 26 C 3.734805 7.910123 9.799643 4.832235 6.781903 27 C 2.828081 6.496563 8.632815 4.832435 5.530934 28 C 4.870236 8.772291 10.743620 3.509834 7.876982 29 C 4.212190 7.516815 9.686755 3.509829 6.824549 30 C 5.063536 8.598995 10.694550 2.592084 7.898118 31 C 6.457915 9.733731 11.846653 1.163544 9.214370 32 H 3.327944 4.925372 5.933723 10.930035 2.141516 33 H 2.999940 2.717626 4.208999 9.419681 2.165626 34 H 4.023492 3.298860 3.917513 11.049558 2.202773 35 H 2.764489 5.292403 7.051514 9.268932 2.819167 36 H 4.039542 5.460254 6.747602 11.021703 2.763187 37 H 3.252047 6.374521 7.830235 10.137611 3.497063 38 H 3.752552 1.945065 4.033508 9.615979 1.929756 39 H 5.199208 3.495498 4.751174 11.358110 2.709281 40 H 7.576728 5.867552 5.275042 15.005655 4.724238 41 H 7.518903 5.168301 5.456353 13.820850 4.711611 42 H 6.403622 3.227065 2.154215 12.974297 3.908381 43 H 3.358867 7.255834 8.682850 7.738114 5.766220 44 H 7.142461 2.102567 2.149697 12.020917 4.873414 45 H 4.093905 8.330816 10.071952 5.636192 7.082137 46 H 2.452418 5.729095 7.918356 5.653347 4.739122 47 H 5.836996 9.733495 11.646467 3.491131 8.862298 48 H 4.845977 7.645709 9.864924 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827332 4.486852 17 C 3.561089 3.635196 1.395888 3.611516 4.890693 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851234 5.829258 20 C 4.740911 4.791953 2.440275 4.675111 6.152067 21 C 4.803880 2.523855 3.402197 5.991632 5.401265 22 C 3.912913 4.504048 6.154577 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183268 6.522171 24 C 4.924596 5.528338 6.982781 5.318057 3.578056 25 C 5.570264 3.465740 4.006578 6.469778 6.135908 26 C 6.154003 6.680755 8.288422 6.583141 4.722121 27 C 5.200806 5.764092 6.971616 5.365800 4.115871 28 C 7.344290 7.807685 9.382831 7.655805 5.970288 29 C 6.562424 7.036299 8.237082 6.632511 5.501386 30 C 7.522430 7.965380 9.363136 7.679912 6.298551 31 C 8.895587 9.288144 10.656920 8.982975 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860912 4.219359 3.077372 35 H 2.164018 4.187897 3.522091 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733390 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746289 3.881245 2.131195 3.615205 4.907570 40 H 5.161666 5.049979 3.426969 5.635906 6.479560 41 H 5.624138 5.704421 3.426537 5.380067 7.007163 42 H 4.969634 2.862385 3.711734 6.238519 5.568641 43 H 4.949647 5.364379 7.153400 5.830685 3.498193 44 H 6.419481 4.448488 4.798625 7.183242 6.978317 45 H 6.339658 6.867391 8.570085 6.883485 4.849141 46 H 4.547183 5.149522 6.111809 4.615985 3.709174 47 H 8.285588 8.719479 10.374908 8.627780 6.868243 48 H 7.027733 7.464045 8.476801 6.967892 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440339 4.090203 6.840827 4.147684 4.709703 22 C 6.648721 7.243270 1.373378 8.011592 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232572 9.085672 25 C 4.603358 4.080356 7.279758 5.198593 4.728406 26 C 9.106821 9.076654 2.508191 10.473582 10.449520 27 C 8.053806 7.461035 2.478592 9.350837 8.835712 28 C 10.293226 10.057264 3.777470 11.649729 11.440158 29 C 9.370128 8.619753 3.758571 10.646887 9.980086 30 C 10.414476 9.856385 4.267149 11.731812 11.230968 31 C 11.754078 11.065236 5.695662 13.054474 12.426881 32 H 2.755095 3.857356 4.315327 3.989269 4.830677 33 H 4.123354 4.468658 3.613337 5.446781 5.718560 34 H 2.909060 4.160999 4.714469 4.188935 5.155750 35 H 4.550477 3.809575 4.075327 5.572148 4.968440 36 H 3.361571 2.986909 5.339844 4.148444 3.837468 37 H 4.552377 4.617140 4.323433 5.521537 5.573072 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355177 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348595 4.590974 7.110524 3.981135 5.089870 43 H 7.567554 8.279117 2.219712 8.922192 9.548596 44 H 5.484118 4.605315 7.995021 5.958820 5.139728 45 H 9.245920 9.484275 2.740924 10.618171 10.833802 46 H 7.275050 6.488338 2.666108 8.525863 7.851135 47 H 11.234537 11.094398 4.655269 12.600877 12.476675 48 H 9.697464 8.689216 4.628206 10.915633 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711907 8.835275 0.000000 24 C 7.860886 2.536321 9.745507 0.000000 25 C 2.089868 7.649847 5.229776 8.000690 0.000000 26 C 8.956954 3.029839 11.059243 1.403627 9.169882 27 C 7.984170 3.768227 9.670126 1.403630 7.769338 28 C 10.004138 4.411477 12.148411 2.425153 10.005263 29 C 9.140130 4.951299 10.892670 2.426028 8.733947 30 C 10.089548 5.212498 12.076067 2.799648 9.809652 31 C 11.324964 6.617335 13.335413 4.228187 10.895610 32 H 4.797989 4.233724 4.857398 5.688929 5.924693 33 H 3.247190 3.775445 6.101289 4.632121 3.889984 34 H 2.645731 4.498236 5.139479 5.982677 4.132621 35 H 6.304943 4.871671 5.719050 4.864293 6.452192 36 H 5.961846 5.803169 4.322757 6.375342 6.415584 37 H 6.876252 4.697685 5.948857 5.370276 7.496911 38 H 3.670969 5.579713 5.075817 5.536901 3.128998 39 H 4.553994 7.206647 3.374994 7.310133 4.102685 40 H 4.638243 8.531006 2.164101 9.965664 5.933371 41 H 5.519558 9.390196 2.146743 9.746190 5.203556 42 H 1.080768 6.923081 4.803492 8.248558 3.149764 43 H 7.584807 1.081203 9.808187 2.945840 8.443526 44 H 3.135220 8.478628 5.778386 8.579154 1.081219 45 H 9.135720 2.738511 11.322701 2.164574 9.573127 46 H 7.326275 4.029112 8.748940 2.148172 7.002249 47 H 10.886898 5.076504 13.148642 3.409850 10.947489 48 H 9.442598 5.892869 11.027639 3.411086 8.807632 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732449 4.912415 6.826546 6.151724 7.009364 34 H 7.025609 6.429278 8.245536 7.742193 8.564261 35 H 6.188024 4.660949 7.125905 5.841600 6.979963 36 H 7.661226 6.340462 8.715632 7.574517 8.680484 37 H 6.510338 5.573613 7.606843 6.817875 7.743635 38 H 6.875144 5.164557 7.722430 6.240660 7.449110 39 H 8.704201 6.881847 9.575609 7.946616 9.241728 40 H 11.150179 10.190958 12.375725 11.515055 12.545946 41 H 11.133139 9.364075 12.047992 10.426533 11.729440 42 H 9.279976 8.532187 10.409072 9.746077 10.623527 43 H 2.927464 4.311186 4.259347 5.312265 5.292573 44 H 9.751024 8.197450 10.478122 9.043585 10.156556 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324283 3.300745 0.000000 34 H 9.927237 2.577938 1.778457 0.000000 35 H 8.219202 3.061658 4.289976 4.727907 0.000000 36 H 9.955391 2.501117 4.743213 4.519876 1.775655 37 H 9.049470 2.483796 4.906068 4.855772 1.774296 38 H 8.614352 4.033245 2.566968 3.473979 3.487210 39 H 10.381480 4.310799 4.507703 4.621126 3.491367 40 H 13.895603 4.521077 6.125969 4.662368 6.452108 41 H 12.859544 5.808988 6.569868 6.159167 5.525987 42 H 11.906754 4.727142 3.640896 2.544184 6.712134 43 H 6.626582 5.172264 4.590867 5.263718 5.934393 44 H 11.148203 6.857775 4.779966 5.184239 7.047470 45 H 4.583063 6.842578 5.943793 7.048333 6.647902 46 H 4.597579 5.563240 4.414466 5.917135 3.817569 47 H 2.673750 8.957176 7.721305 9.091376 8.142039 48 H 2.673390 8.041723 6.638541 8.268422 6.066492 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822041 0.000000 39 H 3.134721 4.672883 2.394303 0.000000 40 H 4.960403 6.180212 6.006812 4.954214 0.000000 41 H 4.505682 6.274824 4.731285 2.501032 4.303222 42 H 6.195818 7.016228 4.496620 5.224582 4.234975 43 H 6.849164 5.674817 6.556682 8.261331 9.376357 44 H 7.091788 8.242653 3.647723 4.459285 6.724881 45 H 7.970238 6.712387 7.409678 9.223325 11.207296 46 H 5.513820 4.974213 4.243813 5.854382 9.416658 47 H 9.700530 8.515488 8.757887 10.637973 13.290568 48 H 7.822014 7.237394 6.325741 7.910756 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989461 0.000000 43 H 10.433088 7.587718 0.000000 44 H 5.408664 4.166922 9.274827 0.000000 45 H 11.589757 9.338264 2.281062 10.236635 0.000000 46 H 8.334831 7.936902 4.777697 7.401839 4.298911 47 H 13.105128 11.247246 4.716005 11.429511 2.459397 48 H 10.352029 10.137605 6.332118 8.996970 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358661137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816091964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000001737 -0.000001339 2 9 0.000000849 -0.000001222 0.000001017 3 9 -0.000000720 0.000000877 0.000002700 4 8 -0.000000531 0.000000782 0.000000613 5 7 0.000000336 -0.000000486 0.000002364 6 7 0.000000089 -0.000000203 -0.000001388 7 7 -0.000000209 0.000000211 0.000002735 8 7 0.000000216 -0.000000514 0.000004135 9 7 -0.000000832 0.000001221 -0.000003441 10 6 -0.000000125 0.000000068 0.000000591 11 6 0.000000193 -0.000000296 -0.000000663 12 6 0.000000509 -0.000000765 0.000001217 13 6 -0.000000217 0.000000235 0.000001185 14 6 -0.000000398 0.000000611 -0.000001241 15 6 0.000000494 -0.000000587 -0.000001225 16 6 0.000000310 -0.000000359 0.000001332 17 6 -0.000000791 0.000001125 0.000001540 18 6 0.000000580 -0.000000653 -0.000001837 19 6 0.000000074 -0.000000193 0.000001880 20 6 -0.000000977 0.000001351 0.000002007 21 6 0.000000604 -0.000000952 0.000003198 22 6 0.000001142 -0.000001591 -0.000001975 23 6 -0.000000505 0.000000667 0.000002253 24 6 0.000000195 -0.000000308 -0.000002226 25 6 -0.000000131 0.000000205 0.000003663 26 6 0.000000588 -0.000000738 -0.000002824 27 6 -0.000000366 0.000000562 -0.000001914 28 6 0.000000336 -0.000000346 -0.000003190 29 6 -0.000000644 0.000000979 -0.000002248 30 6 -0.000000315 0.000000485 -0.000002834 31 6 -0.000000596 0.000000955 -0.000003161 32 1 0.000000535 -0.000000747 -0.000000572 33 1 0.000000564 -0.000000828 0.000000884 34 1 0.000000958 -0.000001339 0.000001120 35 1 -0.000000751 0.000001074 -0.000001328 36 1 -0.000000584 0.000000837 -0.000000891 37 1 -0.000000206 0.000000353 -0.000002104 38 1 -0.000000622 0.000000808 0.000001290 39 1 -0.000001200 0.000001625 0.000001345 40 1 0.000000464 -0.000000700 0.000002027 41 1 -0.000001479 0.000002012 0.000002307 42 1 0.000001048 -0.000001536 0.000003118 43 1 0.000001543 -0.000002131 -0.000002228 44 1 -0.000000614 0.000000737 0.000004275 45 1 0.000001096 -0.000001415 -0.000003080 46 1 -0.000000651 0.000000943 -0.000001463 47 1 0.000000586 -0.000000726 -0.000003620 48 1 -0.000001151 0.000001651 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004275 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000022 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= 1.50D-11 DEPred=-7.71D-12 R=-1.95D+00 Trust test=-1.95D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00149 0.00201 0.00332 0.00380 0.00601 Eigenvalues --- 0.00643 0.01031 0.01266 0.01504 0.01566 Eigenvalues --- 0.01817 0.01899 0.01951 0.02047 0.02065 Eigenvalues --- 0.02123 0.02131 0.02164 0.02173 0.02178 Eigenvalues --- 0.02187 0.02197 0.02198 0.02222 0.02233 Eigenvalues --- 0.02244 0.02258 0.02272 0.02349 0.02452 Eigenvalues --- 0.02484 0.02512 0.02737 0.03590 0.04069 Eigenvalues --- 0.04932 0.05175 0.05364 0.05619 0.05667 Eigenvalues --- 0.05683 0.05960 0.06641 0.06697 0.07082 Eigenvalues --- 0.07807 0.08773 0.08855 0.09259 0.12740 Eigenvalues --- 0.14021 0.14862 0.15599 0.15955 0.15981 Eigenvalues --- 0.16001 0.16005 0.16006 0.16014 0.16020 Eigenvalues --- 0.16038 0.16080 0.16149 0.16392 0.17280 Eigenvalues --- 0.18019 0.19777 0.21020 0.22098 0.22263 Eigenvalues --- 0.22492 0.22823 0.23284 0.23880 0.24205 Eigenvalues --- 0.24668 0.24732 0.24989 0.25029 0.25264 Eigenvalues --- 0.25432 0.25887 0.26127 0.26527 0.27938 Eigenvalues --- 0.28705 0.29356 0.30967 0.32277 0.32574 Eigenvalues --- 0.33259 0.33806 0.34249 0.34454 0.34478 Eigenvalues --- 0.34615 0.34643 0.34809 0.35182 0.35339 Eigenvalues --- 0.35370 0.35426 0.35489 0.35559 0.35626 Eigenvalues --- 0.35662 0.35917 0.36074 0.36237 0.36324 Eigenvalues --- 0.37495 0.41105 0.42060 0.42187 0.42385 Eigenvalues --- 0.43430 0.44928 0.45468 0.45765 0.46260 Eigenvalues --- 0.46596 0.46814 0.47313 0.47511 0.47797 Eigenvalues --- 0.49481 0.49535 0.49762 0.50280 0.52691 Eigenvalues --- 0.53287 0.53950 0.55461 0.56946 0.61640 Eigenvalues --- 0.63493 0.67048 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.39443219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49077137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 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2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 0.00000 0.00000 -0.76866 D7 1.34107 -0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00001 -0.00001 -1.01153 D11 1.06850 -0.00000 0.00000 -0.00001 -0.00001 1.06849 D12 3.13629 -0.00000 0.00000 -0.00001 -0.00001 3.13628 D13 1.94744 -0.00000 0.00000 -0.00001 -0.00001 1.94743 D14 -2.25572 -0.00000 0.00000 -0.00001 -0.00001 -2.25573 D15 -0.18793 -0.00000 0.00000 -0.00001 -0.00001 -0.18794 D16 -0.02033 0.00000 0.00000 -0.00000 -0.00000 -0.02033 D17 3.12998 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D18 -2.99393 0.00000 0.00000 0.00000 0.00000 -2.99393 D19 0.15638 0.00000 0.00000 0.00000 0.00000 0.15639 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12699 -0.00000 0.00000 -0.00000 -0.00000 3.12699 D22 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D23 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D24 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D25 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D26 0.01765 -0.00000 0.00000 0.00000 0.00000 0.01765 D27 -3.13312 -0.00000 0.00000 0.00000 0.00000 -3.13312 D28 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93695 -0.00000 0.00000 -0.00001 -0.00001 -0.93696 D31 1.22093 -0.00000 0.00000 -0.00001 -0.00001 1.22092 D32 -3.01216 -0.00000 0.00000 -0.00001 -0.00001 -3.01217 D33 -3.00763 -0.00000 0.00000 -0.00001 -0.00001 -3.00764 D34 -0.84975 -0.00000 0.00000 -0.00001 -0.00001 -0.84976 D35 1.20035 -0.00000 0.00000 -0.00001 -0.00001 1.20034 D36 1.16851 -0.00000 0.00000 -0.00001 -0.00001 1.16850 D37 -2.95680 -0.00000 0.00000 -0.00001 -0.00001 -2.95681 D38 -0.90670 -0.00000 0.00000 -0.00001 -0.00001 -0.90671 D39 1.23610 0.00000 0.00000 -0.00000 -0.00000 1.23610 D40 -0.84501 -0.00000 0.00000 -0.00000 -0.00000 -0.84501 D41 -2.95530 -0.00000 0.00000 -0.00000 -0.00000 -2.95530 D42 -2.98987 0.00000 0.00000 -0.00000 -0.00000 -2.98987 D43 1.21221 0.00000 0.00000 -0.00000 -0.00000 1.21221 D44 -0.89809 0.00000 0.00000 -0.00000 -0.00000 -0.89809 D45 -0.88622 0.00000 0.00000 -0.00000 -0.00000 -0.88622 D46 -2.96733 -0.00000 0.00000 -0.00000 -0.00000 -2.96733 D47 1.20556 -0.00000 0.00000 -0.00000 -0.00000 1.20556 D48 -3.05740 -0.00000 0.00000 -0.00001 -0.00001 -3.05741 D49 0.07274 -0.00000 0.00000 -0.00001 -0.00001 0.07274 D50 1.15534 -0.00000 0.00000 -0.00000 -0.00000 1.15533 D51 -1.99770 -0.00000 0.00000 -0.00001 -0.00001 -1.99771 D52 -0.95619 -0.00000 0.00000 -0.00001 -0.00001 -0.95620 D53 2.17396 -0.00000 0.00000 -0.00001 -0.00001 2.17395 D54 1.11577 -0.00000 0.00000 -0.00001 -0.00001 1.11576 D55 -0.98281 -0.00000 0.00000 -0.00001 -0.00001 -0.98283 D56 -3.07504 -0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05367 0.00000 0.00000 -0.00001 -0.00001 -1.05368 D58 3.13094 0.00000 0.00000 -0.00001 -0.00001 3.13093 D59 1.03871 0.00000 0.00000 -0.00001 -0.00001 1.03870 D60 -3.12180 -0.00000 0.00000 -0.00001 -0.00001 -3.12181 D61 1.06281 -0.00000 0.00000 -0.00001 -0.00001 1.06279 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87902 -0.00000 0.00000 -0.00002 -0.00002 1.87899 D64 -1.25158 -0.00000 0.00000 -0.00003 -0.00003 -1.25160 D65 -2.23772 -0.00000 0.00000 -0.00003 -0.00003 -2.23775 D66 0.91487 -0.00000 0.00000 -0.00003 -0.00003 0.91484 D67 -0.15545 -0.00000 0.00000 -0.00003 -0.00003 -0.15548 D68 2.99714 -0.00000 0.00000 -0.00003 -0.00003 2.99711 D69 -0.00744 -0.00000 0.00000 0.00000 0.00000 -0.00744 D70 3.12613 0.00000 0.00000 0.00000 0.00000 3.12613 D71 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D74 0.01982 -0.00000 0.00000 0.00000 0.00000 0.01982 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13254 -0.00000 0.00000 -0.00000 -0.00000 -3.13254 D77 3.13664 0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D80 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D81 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D87 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96799 -0.00000 0.00000 -0.00005 -0.00005 -2.96804 D90 0.17562 -0.00000 0.00000 -0.00005 -0.00005 0.17557 D91 0.18811 -0.00000 0.00000 -0.00006 -0.00006 0.18806 D92 -2.95146 -0.00000 0.00000 -0.00006 -0.00006 -2.95151 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.539192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632342 2.627222 2 9 0 -3.562723 -1.019423 1.751014 3 9 0 -6.953495 -0.906475 -1.481423 4 8 0 -0.769917 0.276157 -1.203097 5 7 0 -2.139478 1.986225 0.764344 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855735 2.696829 -0.348900 8 7 0 -3.727054 3.486197 0.631632 9 7 0 8.614144 0.926787 -1.746334 10 6 0 -1.497963 -0.215948 -0.101453 11 6 0 -0.872966 -1.582238 0.305330 12 6 0 -1.382492 0.793795 1.068569 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802235 -2.535996 -0.888556 15 6 0 0.489485 -1.405516 0.914394 16 6 0 -3.934364 -0.804129 0.467449 17 6 0 -3.417745 -0.207598 -1.772131 18 6 0 2.656138 -0.963903 1.077845 19 6 0 -5.274462 -0.974740 0.158329 20 6 0 -4.752247 -0.367588 -2.134355 21 6 0 -3.261677 2.458880 1.325474 22 6 0 2.412127 -1.233157 2.402279 23 6 0 -5.660240 -0.748772 -1.156428 24 6 0 3.943317 -0.572074 0.491427 25 6 0 -2.836605 3.584775 -0.383099 26 6 0 5.139769 -0.644707 1.221767 27 6 0 3.983343 -0.109773 -0.833282 28 6 0 6.342747 -0.258750 0.652456 29 6 0 5.180925 0.277342 -1.414468 30 6 0 6.368274 0.205798 -0.671559 31 6 0 7.606052 0.602990 -1.263902 32 1 0 -1.530793 -2.008692 1.069481 33 1 0 -0.332082 1.063937 1.199527 34 1 0 -1.766389 0.383433 2.001141 35 1 0 -0.133950 -2.135023 -1.652030 36 1 0 -1.794037 -2.674784 -1.326889 37 1 0 -0.424268 -3.510951 -0.570058 38 1 0 -0.985780 1.225741 -1.277531 39 1 0 -2.686385 0.084307 -2.517587 40 1 0 -5.988678 -1.270825 0.917920 41 1 0 -5.088621 -0.201794 -3.152067 42 1 0 -3.687885 2.036005 2.224131 43 1 0 3.095440 -1.208774 3.239829 44 1 0 -2.900941 4.328236 -1.165506 45 1 0 5.137312 -1.016640 2.241319 46 1 0 3.057976 -0.056630 -1.396728 47 1 0 7.264294 -0.319276 1.222373 48 1 0 5.204665 0.636723 -2.438304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771413 4.686015 0.000000 4 O 4.545402 4.266740 6.301802 0.000000 5 N 4.998328 3.468871 6.048631 2.944631 0.000000 6 N 2.562168 5.332845 8.687363 3.058259 4.821447 7 N 5.869573 4.597171 6.344569 2.787168 1.350844 8 N 7.094645 4.645496 5.845553 4.734474 2.188133 9 N 9.345176 12.817772 15.677449 9.422263 11.093525 10 C 3.815699 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105086 6.373537 2.395747 3.814272 12 C 3.593697 2.916659 6.358415 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423577 2.826796 14 C 3.952762 4.109455 6.390996 2.829873 4.997077 15 C 1.749152 4.155646 7.834981 2.982932 4.293934 16 C 5.235169 1.353516 3.594958 3.737843 3.331042 17 C 6.233378 3.618374 3.615863 2.751147 3.588946 18 C 2.536710 6.255436 9.944757 4.298639 5.639102 19 C 6.554961 2.338523 2.347892 4.869204 4.354617 20 C 7.394582 4.115330 2.358433 4.140121 4.557351 21 C 5.884142 3.517144 5.730078 4.167352 1.340747 22 C 1.712500 6.014039 10.144196 5.040057 5.810710 23 C 7.506177 3.595281 1.342758 4.996790 4.854414 24 C 3.975697 7.624128 11.079010 5.079910 6.604526 25 C 7.016464 5.126435 6.190834 3.986296 2.087577 26 C 4.702663 8.726620 12.394466 6.453863 7.753610 27 C 4.966885 8.028024 10.984955 4.783220 6.665924 28 C 6.077046 9.995189 13.481952 7.370156 8.774997 29 C 6.285578 9.388997 12.192212 5.954595 7.826608 30 C 6.759461 10.295375 13.392630 7.158300 8.809857 31 C 8.183993 11.681759 14.639200 8.382564 10.049998 32 H 2.797390 2.360483 6.093249 3.311205 4.052526 33 H 3.241201 3.883500 7.410339 2.566107 2.075254 34 H 3.293690 2.292899 6.379512 3.357322 2.058593 35 H 4.400856 4.958000 6.931423 2.533729 5.181283 36 H 4.822379 3.916881 5.456262 3.126052 5.120311 37 H 3.893476 4.630873 7.088349 3.855178 5.911135 38 H 5.144968 4.566562 6.340468 0.976652 2.465483 39 H 6.427111 4.495236 4.501501 2.331853 3.832423 40 H 6.973158 2.577306 2.611603 5.841860 5.044631 41 H 8.347285 5.199720 2.601035 4.762155 5.368719 42 H 5.781115 3.094374 5.749219 4.832959 2.128619 43 H 2.449355 6.825215 11.106876 6.073351 6.613653 44 H 7.958070 6.127113 6.627608 4.578430 3.128764 45 H 4.435178 8.713841 12.651424 6.959215 8.009389 46 H 4.893491 7.393843 10.047833 3.847208 5.988072 47 H 6.780615 10.862503 14.484503 8.413441 9.693093 48 H 7.109495 9.856992 12.293003 6.111577 8.124933 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985560 2.255300 0.000000 9 N 7.603008 10.710006 12.826163 0.000000 10 C 3.191381 2.945081 4.383166 10.308549 0.000000 11 C 2.483722 4.438948 5.825918 10.025457 1.556548 12 C 3.572434 2.419651 3.596792 10.386246 1.549796 13 C 4.631541 3.311433 4.126003 11.733799 1.531781 14 C 3.005293 5.365030 6.865300 10.069501 2.546800 15 C 1.297597 4.891339 6.464365 8.861670 2.529222 16 C 5.501216 4.152569 4.298469 12.859315 2.570148 17 C 5.440898 3.591818 4.417904 12.085274 2.544955 18 C 1.375836 5.982771 7.794077 6.859193 4.382549 19 C 6.832324 5.042360 4.745361 14.146976 3.860725 20 C 6.783244 4.579114 4.853181 13.434522 3.840059 21 C 6.065911 2.199277 1.324150 12.361976 3.507351 22 C 2.314975 6.420936 7.943364 7.767971 4.753124 23 C 7.360894 5.196010 4.986916 14.384489 4.326826 24 C 2.449015 6.709760 8.678929 5.391733 5.485058 25 C 6.431146 1.323528 1.353623 11.833975 4.039405 26 C 3.734809 7.910116 9.799652 4.832235 6.781905 27 C 2.828076 6.496651 8.632914 4.832436 5.530964 28 C 4.870239 8.772301 10.743647 3.509834 7.876988 29 C 4.212186 7.516910 9.686865 3.509830 6.824579 30 C 5.063535 8.599050 10.694624 2.592084 7.898137 31 C 6.457914 9.733796 11.846738 1.163544 9.214393 32 H 3.327943 4.925375 5.933724 10.930033 2.141517 33 H 2.999979 2.717624 4.209000 9.419759 2.165626 34 H 4.023528 3.298860 3.917513 11.049628 2.202774 35 H 2.764487 5.292399 7.051498 9.268912 2.819161 36 H 4.039537 5.460265 6.747596 11.021683 2.763192 37 H 3.252021 6.374522 7.830232 10.137556 3.497064 38 H 3.752559 1.945064 4.033503 9.616012 1.929757 39 H 5.199207 3.495490 4.751150 11.358106 2.709282 40 H 7.576733 5.867566 5.275051 15.005671 4.724237 41 H 7.518899 5.168299 5.456328 13.820837 4.711610 42 H 6.403656 3.227065 2.154215 12.974393 3.908375 43 H 3.358867 7.255814 8.682849 7.738122 5.766213 44 H 7.142479 2.102568 2.149697 12.020998 4.873414 45 H 4.093913 8.330773 10.071922 5.636191 7.082129 46 H 2.452407 5.729226 7.918491 5.653348 4.739166 47 H 5.837000 9.733484 11.646473 3.491130 8.862299 48 H 4.845970 7.645841 9.865070 3.491061 7.149345 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060763 0.000000 15 C 1.502818 2.892238 3.854950 2.489408 0.000000 16 C 3.162893 3.070302 1.395404 3.827316 4.486855 17 C 3.561092 3.635192 1.395888 3.611514 4.890692 18 C 3.665200 4.404557 5.861331 4.277681 2.217233 19 C 4.445653 4.370776 2.449864 4.851217 5.829261 20 C 4.740913 4.791949 2.440275 4.675104 6.152066 21 C 4.803880 2.523855 3.402190 5.991625 5.401274 22 C 3.912913 4.504048 6.154576 4.781120 2.437224 23 C 5.074386 5.062534 2.795182 5.183255 6.522172 24 C 4.924596 5.528376 6.982788 5.318046 3.578056 25 C 5.570264 3.465740 4.006579 6.469775 6.135909 26 C 6.154008 6.680768 8.288422 6.583150 4.722124 27 C 5.200801 5.764171 6.971634 5.365760 4.115868 28 C 7.344293 7.807710 9.382833 7.655805 5.970290 29 C 6.562419 7.036380 8.237100 6.632470 5.501383 30 C 7.522430 7.965436 9.363147 7.679891 6.298551 31 C 8.895586 9.288205 10.656932 8.982951 7.708735 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188157 2.618105 34 H 2.745513 1.088790 2.860910 4.219361 3.077389 35 H 2.164019 4.187899 3.522071 1.090998 2.739960 36 H 2.169371 4.235402 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007844 1.093086 2.733385 38 H 3.225357 2.418294 2.703003 3.786246 3.728868 39 H 3.746295 3.881240 2.131196 3.615211 4.907567 40 H 5.161662 5.049980 3.426969 5.635886 6.479564 41 H 5.624141 5.704415 3.426537 5.380064 7.007162 42 H 4.969633 2.862384 3.711721 6.238509 5.568653 43 H 4.949647 5.364376 7.153398 5.830691 3.498193 44 H 6.419482 4.448489 4.798628 7.183241 6.978315 45 H 6.339668 6.867377 8.570081 6.883515 4.849149 46 H 4.547173 5.149628 6.111835 4.615921 3.709167 47 H 8.285592 8.719490 10.374908 8.627790 6.868246 48 H 7.027725 7.464146 8.476824 6.967834 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440340 4.090185 6.840855 4.147683 4.709685 22 C 6.648727 7.243264 1.373378 8.011600 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709849 1.467735 9.232581 9.085669 25 C 4.603368 4.080347 7.279771 5.198603 4.728399 26 C 9.106828 9.076648 2.508191 10.473588 10.449514 27 C 8.053827 7.461040 2.478592 9.350852 8.835712 28 C 10.293235 10.057258 3.777471 11.649736 11.440151 29 C 9.370149 8.619757 3.758572 10.646902 9.980084 30 C 10.414492 9.856385 4.267150 11.731824 11.230963 31 C 11.754096 11.065236 5.695663 13.054486 12.426876 32 H 2.755098 3.857367 4.315327 3.989274 4.830688 33 H 4.123354 4.468654 3.613364 5.446781 5.718557 34 H 2.909060 4.160995 4.714502 4.188934 5.155745 35 H 4.550453 3.809554 4.075332 5.572121 4.968414 36 H 3.361547 2.986917 5.339843 4.148419 3.837468 37 H 4.552371 4.617145 4.323417 5.521531 5.573075 38 H 3.982397 2.865928 4.858591 5.029574 4.178411 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869952 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348589 4.590952 7.110559 3.981124 5.089845 43 H 7.567560 8.279110 2.219712 8.922201 9.548593 44 H 5.484130 4.605309 7.995029 5.958834 5.139725 45 H 9.245922 9.484267 2.740926 10.618175 10.833797 46 H 7.275076 6.488349 2.666107 8.525881 7.851138 47 H 11.234542 11.094389 4.655269 12.600882 12.476667 48 H 9.697490 8.689224 4.628206 10.915650 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711896 8.835278 0.000000 24 C 7.860932 2.536323 9.745510 0.000000 25 C 2.089868 7.649836 5.229779 8.000721 0.000000 26 C 8.956970 3.029838 11.059242 1.403627 9.169878 27 C 7.984267 3.768232 9.670132 1.403630 7.769430 28 C 10.004171 4.411477 12.148411 2.425153 10.005277 29 C 9.140236 4.951304 10.892674 2.426029 8.734050 30 C 10.089623 5.212502 12.076069 2.799650 9.809715 31 C 11.325049 6.617340 13.335415 4.228189 10.895684 32 H 4.797988 4.233725 4.857407 5.688928 5.924695 33 H 3.247192 3.775438 6.101288 4.632167 3.889983 34 H 2.645731 4.498251 5.139476 5.982723 4.132621 35 H 6.304931 4.871683 5.719021 4.864291 6.452180 36 H 5.961837 5.803172 4.322742 6.375335 6.415589 37 H 6.876250 4.697687 5.948854 5.370246 7.496910 38 H 3.670964 5.579691 5.075820 5.536908 3.128994 39 H 4.553973 7.206637 3.374994 7.310127 4.102668 40 H 4.638246 8.531018 2.164101 9.965675 5.933386 41 H 5.519536 9.390191 2.146743 9.746182 5.203543 42 H 1.080768 6.923099 4.803473 8.248611 3.149764 43 H 7.584812 1.081203 9.808191 2.945844 8.443511 44 H 3.135220 8.478613 5.778393 8.579180 1.081219 45 H 9.135701 2.738507 11.322701 2.164575 9.573084 46 H 7.326403 4.029118 8.748948 2.148171 7.002383 47 H 10.886912 5.076503 13.148640 3.409850 10.947480 48 H 9.442734 5.892874 11.027645 3.411086 8.807775 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134501 8.076438 7.512863 8.386326 33 H 5.732461 4.912515 6.826575 6.151825 7.009432 34 H 7.025633 6.429356 8.245571 7.742274 8.564323 35 H 6.188042 4.660911 7.125915 5.841561 6.979949 36 H 7.661236 6.340431 8.715635 7.574485 8.680469 37 H 6.510338 5.573539 7.606829 6.817798 7.743587 38 H 6.875130 5.164605 7.722426 6.240710 7.449134 39 H 8.704190 6.881848 9.575599 7.946616 9.241722 40 H 11.150188 10.190975 12.375735 11.515072 12.545961 41 H 11.133129 9.364068 12.047980 10.426523 11.729428 42 H 9.280001 8.532284 10.409113 9.746183 10.623606 43 H 2.927461 4.311195 4.259349 5.312275 5.292581 44 H 9.751013 8.197540 10.478129 9.043687 10.156615 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324357 3.300738 0.000000 34 H 9.927304 2.577937 1.778456 0.000000 35 H 8.219184 3.061659 4.289987 4.727911 0.000000 36 H 9.955373 2.501113 4.743220 4.519872 1.775655 37 H 9.049418 2.483801 4.906071 4.855778 1.774296 38 H 8.614382 4.033245 2.566967 3.473979 3.487206 39 H 10.381475 4.310812 4.507700 4.621123 3.491353 40 H 13.895619 4.521079 6.125969 4.662367 6.452080 41 H 12.859532 5.809000 6.569864 6.159162 5.525962 42 H 11.906843 4.727138 3.640898 2.544183 6.712120 43 H 6.626591 5.172264 4.590855 5.263729 5.934406 44 H 11.148275 6.857779 4.779965 5.184239 7.047458 45 H 4.583062 6.842587 5.943770 7.048331 6.647943 46 H 4.597579 5.563231 4.414601 5.917234 3.817497 47 H 2.673750 8.957180 7.721316 9.091398 8.142060 48 H 2.673390 8.041714 6.638666 8.268519 6.066433 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983694 4.822040 0.000000 39 H 3.134746 4.672893 2.394299 0.000000 40 H 4.960371 6.180203 6.006816 4.954214 0.000000 41 H 4.505689 6.274829 4.731284 2.501031 4.303223 42 H 6.195800 7.016225 4.496614 5.224559 4.234969 43 H 6.849167 5.674821 6.556658 8.261319 9.376370 44 H 7.091796 8.242652 3.647720 4.459270 6.724899 45 H 7.970267 6.712420 7.409644 9.223313 11.207303 46 H 5.513768 4.974106 4.243895 5.854389 9.416678 47 H 9.700542 8.515490 8.757872 10.637960 13.290576 48 H 7.821966 7.237294 6.325815 7.910760 11.840351 41 42 43 44 45 41 H 0.000000 42 H 5.989433 0.000000 43 H 10.433081 7.587735 0.000000 44 H 5.408654 4.166922 9.274806 0.000000 45 H 11.589749 9.338256 2.281047 10.236584 0.000000 46 H 8.334826 7.937025 4.777708 7.401973 4.298911 47 H 13.105115 11.247270 4.716002 11.429494 2.459395 48 H 10.352019 10.137737 6.332130 8.997117 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1348831190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0806262136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2825 2635. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001064 -0.000001680 -0.000001718 2 9 0.000000761 -0.000001232 0.000000940 3 9 -0.000000613 0.000000868 0.000002783 4 8 -0.000000421 0.000000752 0.000000476 5 7 0.000000620 -0.000000670 0.000002299 6 7 0.000000451 0.000000057 -0.000001414 7 7 -0.000000121 0.000000100 0.000002497 8 7 0.000000353 -0.000000486 0.000003936 9 7 -0.000000787 0.000001307 -0.000003494 10 6 0.000000159 -0.000000148 0.000000677 11 6 0.000000041 0.000000113 -0.000000568 12 6 0.000000552 -0.000000565 0.000001241 13 6 -0.000000277 0.000000333 0.000000877 14 6 -0.000000367 0.000000295 -0.000001424 15 6 0.000000396 -0.000000832 -0.000000598 16 6 -0.000000049 -0.000000469 0.000001712 17 6 -0.000000922 0.000001077 0.000001416 18 6 0.000000119 -0.000000917 -0.000002029 19 6 0.000000400 -0.000000177 0.000002114 20 6 -0.000001108 0.000001317 0.000002147 21 6 0.000000529 -0.000000948 0.000003203 22 6 0.000001358 -0.000001541 -0.000001836 23 6 -0.000000557 0.000000775 0.000001844 24 6 0.000000424 -0.000000214 -0.000002114 25 6 -0.000000494 0.000000282 0.000004144 26 6 0.000000813 -0.000000774 -0.000002799 27 6 -0.000000404 0.000000735 -0.000002333 28 6 0.000000232 -0.000000488 -0.000002889 29 6 -0.000000733 0.000000955 -0.000002127 30 6 -0.000000247 0.000000603 -0.000003083 31 6 -0.000000810 0.000000805 -0.000003000 32 1 0.000000608 -0.000000736 -0.000000614 33 1 0.000000524 -0.000000773 0.000000899 34 1 0.000000931 -0.000001468 0.000001090 35 1 -0.000000684 0.000001123 -0.000001330 36 1 -0.000000559 0.000000877 -0.000000861 37 1 -0.000000270 0.000000419 -0.000002057 38 1 -0.000000636 0.000000878 0.000001329 39 1 -0.000001137 0.000001585 0.000001422 40 1 0.000000401 -0.000000706 0.000002020 41 1 -0.000001509 0.000002006 0.000002276 42 1 0.000000991 -0.000001434 0.000003167 43 1 0.000001616 -0.000002108 -0.000002266 44 1 -0.000000529 0.000000661 0.000004245 45 1 0.000001054 -0.000001457 -0.000003095 46 1 -0.000000595 0.000000948 -0.000001414 47 1 0.000000615 -0.000000746 -0.000003615 48 1 -0.000001184 0.000001696 -0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000078 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= 2.09D-11 DEPred=-1.54D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00164 0.00245 0.00324 0.00377 0.00614 Eigenvalues --- 0.00642 0.01027 0.01288 0.01508 0.01570 Eigenvalues --- 0.01816 0.01900 0.01952 0.02050 0.02066 Eigenvalues --- 0.02123 0.02130 0.02163 0.02177 0.02178 Eigenvalues --- 0.02187 0.02197 0.02199 0.02223 0.02234 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02447 Eigenvalues --- 0.02482 0.02512 0.02743 0.03615 0.04052 Eigenvalues --- 0.04932 0.05124 0.05375 0.05618 0.05669 Eigenvalues --- 0.05683 0.05960 0.06636 0.06700 0.07102 Eigenvalues --- 0.07807 0.08759 0.08885 0.09263 0.12652 Eigenvalues --- 0.14009 0.14816 0.15535 0.15960 0.15983 Eigenvalues --- 0.16001 0.16005 0.16010 0.16014 0.16028 Eigenvalues --- 0.16045 0.16080 0.16148 0.16388 0.17274 Eigenvalues --- 0.18017 0.19773 0.21083 0.22092 0.22255 Eigenvalues --- 0.22509 0.22822 0.23136 0.23829 0.24183 Eigenvalues --- 0.24645 0.24697 0.24991 0.25030 0.25261 Eigenvalues --- 0.25427 0.25900 0.26125 0.26494 0.27927 Eigenvalues --- 0.28658 0.29349 0.30958 0.32253 0.32654 Eigenvalues --- 0.33255 0.33859 0.34208 0.34456 0.34478 Eigenvalues --- 0.34611 0.34692 0.34808 0.35148 0.35340 Eigenvalues --- 0.35371 0.35420 0.35488 0.35557 0.35633 Eigenvalues --- 0.35682 0.35922 0.36081 0.36230 0.36317 Eigenvalues --- 0.37518 0.41155 0.41774 0.42133 0.42364 Eigenvalues --- 0.43440 0.45012 0.45558 0.45698 0.46221 Eigenvalues --- 0.46596 0.46792 0.47366 0.47541 0.47800 Eigenvalues --- 0.49490 0.49644 0.49769 0.50198 0.52679 Eigenvalues --- 0.53199 0.53881 0.55344 0.56880 0.61654 Eigenvalues --- 0.63539 0.66862 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-7.21237774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64208243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 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0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.752529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632385 2.627217 2 9 0 -3.562713 -1.019383 1.751032 3 9 0 -6.953512 -0.906459 -1.481375 4 8 0 -0.769920 0.276117 -1.203130 5 7 0 -2.139444 1.986225 0.764304 6 7 0 1.556494 -1.068167 0.257567 7 7 0 -1.855712 2.696808 -0.348956 8 7 0 -3.727001 3.486219 0.631600 9 7 0 8.614120 0.926878 -1.746292 10 6 0 -1.497959 -0.215965 -0.101470 11 6 0 -0.872973 -1.582255 0.305329 12 6 0 -1.382466 0.793793 1.068537 13 6 0 -2.971775 -0.418666 -0.466349 14 6 0 -0.802247 -2.536028 -0.888547 15 6 0 0.489479 -1.405537 0.914393 16 6 0 -3.934363 -0.804109 0.467467 17 6 0 -3.417757 -0.207628 -1.772131 18 6 0 2.656130 -0.963922 1.077845 19 6 0 -5.274465 -0.974710 0.158362 20 6 0 -4.752265 -0.367611 -2.134339 21 6 0 -3.261626 2.458905 1.325449 22 6 0 2.412123 -1.233195 2.402276 23 6 0 -5.660253 -0.748764 -1.156397 24 6 0 3.943307 -0.572075 0.491433 25 6 0 -2.836571 3.584768 -0.383150 26 6 0 5.139768 -0.644775 1.221751 27 6 0 3.983320 -0.109686 -0.833246 28 6 0 6.342743 -0.258796 0.652449 29 6 0 5.180898 0.277452 -1.414422 30 6 0 6.368257 0.205842 -0.671535 31 6 0 7.606031 0.603059 -1.263868 32 1 0 -1.530804 -2.008695 1.069483 33 1 0 -0.332052 1.063927 1.199480 34 1 0 -1.766356 0.383446 2.001118 35 1 0 -0.133948 -2.135073 -1.652019 36 1 0 -1.794048 -2.674805 -1.326887 37 1 0 -0.424298 -3.510984 -0.570033 38 1 0 -0.985777 1.225702 -1.277575 39 1 0 -2.686400 0.084254 -2.517599 40 1 0 -5.988678 -1.270772 0.917965 41 1 0 -5.088646 -0.201833 -3.152052 42 1 0 -3.687822 2.036053 2.224121 43 1 0 3.095439 -1.208818 3.239824 44 1 0 -2.900910 4.328217 -1.165568 45 1 0 5.137319 -1.016783 2.241276 46 1 0 3.057945 -0.056494 -1.396675 47 1 0 7.264298 -0.319375 1.222348 48 1 0 5.204629 0.636902 -2.438234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545426 4.266741 6.301802 0.000000 5 N 4.998351 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332832 8.687363 3.058257 4.821416 7 N 5.869604 4.597159 6.344562 2.787168 1.350844 8 N 7.094665 4.645489 5.845567 4.734481 2.188133 9 N 9.345172 12.817740 15.677451 9.422246 11.093441 10 C 3.815713 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593720 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952749 4.109472 6.391010 2.829870 4.997078 15 C 1.749150 4.155639 7.834979 2.982943 4.293927 16 C 5.235165 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255419 9.944754 4.298647 5.639079 19 C 6.554954 2.338523 2.347892 4.869204 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557358 21 C 5.884158 3.517139 5.730093 4.167358 1.340747 22 C 1.712500 6.014026 10.144192 5.040077 5.810713 23 C 7.506172 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624107 11.079009 5.079910 6.604485 25 C 7.016491 5.126424 6.190834 3.986300 2.087577 26 C 4.702662 8.726606 12.394467 6.453876 7.753603 27 C 4.966883 8.027992 10.984954 4.783195 6.665827 28 C 6.077045 9.995171 13.481954 7.370162 8.774972 29 C 6.285575 9.388963 12.192212 5.954569 7.826504 30 C 6.759458 10.295347 13.392632 7.158289 8.809789 31 C 8.183989 11.681728 14.639202 8.382550 10.049921 32 H 2.797387 2.360487 6.093239 3.311205 4.052526 33 H 3.241236 3.883499 7.410340 2.566107 2.075254 34 H 3.293701 2.292895 6.379514 3.357321 2.058593 35 H 4.400839 4.958019 6.931455 2.533732 5.181287 36 H 4.822371 3.916910 5.456280 3.126034 5.120311 37 H 3.893455 4.630882 7.088352 3.855179 5.911134 38 H 5.144997 4.566560 6.340466 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973147 2.577306 2.611601 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762155 5.368728 42 H 5.781123 3.094374 5.749244 4.832967 2.128620 43 H 2.449357 6.825201 11.106870 6.073374 6.613660 44 H 7.958100 6.127101 6.627605 4.578433 3.128764 45 H 4.435178 8.713834 12.651423 6.959238 8.009418 46 H 4.893488 7.393804 10.047830 3.847161 5.987937 47 H 6.780615 10.862490 14.484506 8.413454 9.693088 48 H 7.109491 9.856953 12.293003 6.111537 8.124797 6 7 8 9 10 6 N 0.000000 7 N 5.117232 0.000000 8 N 6.985531 2.255300 0.000000 9 N 7.603009 10.709929 12.826062 0.000000 10 C 3.191369 2.945078 4.383171 10.308524 0.000000 11 C 2.483722 4.438946 5.825921 10.025459 1.556547 12 C 3.572402 2.419651 3.596792 10.386179 1.549796 13 C 4.631536 3.311427 4.126013 11.733784 1.531782 14 C 3.005303 5.365027 6.865310 10.069528 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529222 16 C 5.501208 4.152560 4.298470 12.859295 2.570149 17 C 5.440898 3.591819 4.417925 12.085273 2.544956 18 C 1.375835 5.982761 7.794052 6.859192 4.382543 19 C 6.832318 5.042349 4.745365 14.146962 3.860726 20 C 6.783246 4.579112 4.853203 13.434527 3.840060 21 C 6.065879 2.199277 1.324150 12.361878 3.507357 22 C 2.314976 6.420952 7.943363 7.767966 4.753130 23 C 7.360893 5.196003 4.986930 14.384487 4.326827 24 C 2.449016 6.709730 8.678884 5.391731 5.485045 25 C 6.431123 1.323528 1.353623 11.833886 4.039406 26 C 3.734805 7.910123 9.799642 4.832235 6.781904 27 C 2.828081 6.496557 8.632807 4.832435 5.530932 28 C 4.870236 8.772291 10.743618 3.509834 7.876982 29 C 4.212191 7.516808 9.686747 3.509829 6.824547 30 C 5.063536 8.598991 10.694544 2.592083 7.898117 31 C 6.457915 9.733727 11.846646 1.163544 9.214369 32 H 3.327944 4.925372 5.933726 10.930035 2.141516 33 H 2.999938 2.717627 4.208998 9.419678 2.165626 34 H 4.023491 3.298860 3.917513 11.049556 2.202773 35 H 2.764489 5.292402 7.051515 9.268933 2.819167 36 H 4.039543 5.460254 6.747606 11.021704 2.763187 37 H 3.252048 6.374520 7.830238 10.137613 3.497063 38 H 3.752551 1.945064 4.033509 9.615977 1.929756 39 H 5.199208 3.495496 4.751176 11.358111 2.709281 40 H 7.576727 5.867554 5.275050 15.005654 4.724238 41 H 7.518904 5.168300 5.456356 13.820851 4.711611 42 H 6.403621 3.227065 2.154215 12.974291 3.908383 43 H 3.358867 7.255836 8.682850 7.738113 5.766221 44 H 7.142459 2.102567 2.149697 12.020909 4.873415 45 H 4.093904 8.330819 10.071953 5.636192 7.082138 46 H 2.452419 5.729085 7.918346 5.653346 4.739119 47 H 5.836996 9.733496 11.646466 3.491131 8.862298 48 H 4.845977 7.645699 9.864913 3.491060 7.149303 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827332 4.486851 17 C 3.561090 3.635195 1.395888 3.611517 4.890694 18 C 3.665199 4.404533 5.861327 4.277685 2.217232 19 C 4.445654 4.370775 2.449864 4.851234 5.829258 20 C 4.740912 4.791953 2.440275 4.675112 6.152067 21 C 4.803882 2.523855 3.402201 5.991634 5.401265 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183269 6.522171 24 C 4.924596 5.528337 6.982781 5.318057 3.578056 25 C 5.570264 3.465740 4.006580 6.469779 6.135908 26 C 6.154003 6.680756 8.288422 6.583140 4.722120 27 C 5.200807 5.764088 6.971616 5.365803 4.115871 28 C 7.344290 7.807684 9.382831 7.655804 5.970288 29 C 6.562424 7.036295 8.237081 6.632514 5.501386 30 C 7.522430 7.965378 9.363135 7.679913 6.298551 31 C 8.895588 9.288141 10.656919 8.982976 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745508 1.088790 2.860911 4.219359 3.077373 35 H 2.164018 4.187897 3.522091 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624139 5.704420 3.426537 5.380068 7.007164 42 H 4.969637 2.862385 3.711738 6.238523 5.568642 43 H 4.949647 5.364380 7.153400 5.830685 3.498193 44 H 6.419481 4.448488 4.798627 7.183243 6.978317 45 H 6.339658 6.867394 8.570086 6.883483 4.849141 46 H 4.547184 5.149516 6.111808 4.615990 3.709174 47 H 8.285588 8.719480 10.374909 8.627779 6.868243 48 H 7.027733 7.464039 8.476799 6.967896 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440344 4.090205 6.840826 4.147689 4.709706 22 C 6.648721 7.243270 1.373378 8.011592 8.524000 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232571 9.085673 25 C 4.603362 4.080358 7.279757 5.198597 4.728408 26 C 9.106821 9.076655 2.508191 10.473582 10.449520 27 C 8.053805 7.461035 2.478592 9.350836 8.835712 28 C 10.293226 10.057265 3.777470 11.649729 11.440159 29 C 9.370126 8.619753 3.758571 10.646886 9.980086 30 C 10.414476 9.856386 4.267149 11.731812 11.230968 31 C 11.754077 11.065236 5.695662 13.054473 12.426882 32 H 2.755094 3.857357 4.315326 3.989268 4.830677 33 H 4.123354 4.468658 3.613336 5.446780 5.718560 34 H 2.909059 4.160997 4.714469 4.188933 5.155748 35 H 4.550477 3.809576 4.075327 5.572148 4.968441 36 H 3.361571 2.986910 5.339844 4.148445 3.837469 37 H 4.552377 4.617142 4.323432 5.521537 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355177 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348602 4.590977 7.110523 3.981141 5.089873 43 H 7.567553 8.279118 2.219711 8.922192 9.548597 44 H 5.484122 4.605317 7.995020 5.958824 5.139730 45 H 9.245920 9.484276 2.740924 10.618171 10.833803 46 H 7.275048 6.488338 2.666108 8.525862 7.851135 47 H 11.234537 11.094399 4.655269 12.600877 12.476676 48 H 9.697463 8.689215 4.628206 10.915632 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711911 8.835275 0.000000 24 C 7.860883 2.536321 9.745508 0.000000 25 C 2.089868 7.649847 5.229779 8.000687 0.000000 26 C 8.956953 3.029839 11.059243 1.403627 9.169882 27 C 7.984164 3.768227 9.670126 1.403630 7.769330 28 C 10.004136 4.411477 12.148411 2.425153 10.005262 29 C 9.140123 4.951299 10.892670 2.426028 8.733939 30 C 10.089543 5.212498 12.076067 2.799648 9.809647 31 C 11.324959 6.617335 13.335413 4.228187 10.895604 32 H 4.797991 4.233724 4.857397 5.688929 5.924694 33 H 3.247189 3.775445 6.101289 4.632119 3.889984 34 H 2.645731 4.498238 5.139477 5.982677 4.132621 35 H 6.304944 4.871671 5.719050 4.864294 6.452193 36 H 5.961849 5.803169 4.322758 6.375343 6.415586 37 H 6.876254 4.697684 5.948857 5.370277 7.496912 38 H 3.670969 5.579714 5.075817 5.536900 3.128998 39 H 4.553995 7.206648 3.374994 7.310134 4.102685 40 H 4.638249 8.531006 2.164101 9.965663 5.933376 41 H 5.519560 9.390197 2.146743 9.746191 5.203558 42 H 1.080768 6.923081 4.803497 8.248556 3.149764 43 H 7.584807 1.081203 9.808187 2.945840 8.443527 44 H 3.135220 8.478629 5.778390 8.579151 1.081219 45 H 9.135722 2.738512 11.322701 2.164574 9.573129 46 H 7.326266 4.029112 8.748940 2.148172 7.002239 47 H 10.886898 5.076504 13.148643 3.409850 10.947489 48 H 9.442588 5.892868 11.027639 3.411086 8.807621 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512870 8.386327 33 H 5.732449 4.912410 6.826546 6.151719 7.009361 34 H 7.025611 6.429275 8.245537 7.742190 8.564260 35 H 6.188023 4.660953 7.125905 5.841603 6.979964 36 H 7.661226 6.340465 8.715632 7.574520 8.680485 37 H 6.510336 5.573617 7.606842 6.817879 7.743636 38 H 6.875145 5.164554 7.722431 6.240657 7.449108 39 H 8.704202 6.881847 9.575610 7.946616 9.241729 40 H 11.150179 10.190957 12.375724 11.515054 12.545945 41 H 11.133140 9.364076 12.047993 10.426534 11.729441 42 H 9.279975 8.532181 10.409069 9.746070 10.623522 43 H 2.927464 4.311185 4.259347 5.312264 5.292573 44 H 9.751023 8.197442 10.478120 9.043576 10.156550 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324280 3.300744 0.000000 34 H 9.927235 2.577938 1.778457 0.000000 35 H 8.219203 3.061658 4.289976 4.727907 0.000000 36 H 9.955392 2.501117 4.743213 4.519876 1.775655 37 H 9.049472 2.483796 4.906068 4.855772 1.774296 38 H 8.614350 4.033245 2.566969 3.473979 3.487210 39 H 10.381480 4.310799 4.507703 4.621125 3.491368 40 H 13.895602 4.521076 6.125969 4.662366 6.452108 41 H 12.859545 5.808988 6.569868 6.159166 5.525988 42 H 11.906748 4.727145 3.640895 2.544184 6.712136 43 H 6.626581 5.172263 4.590867 5.263720 5.934393 44 H 11.148196 6.857776 4.779966 5.184239 7.047470 45 H 4.583063 6.842577 5.943796 7.048336 6.647900 46 H 4.597579 5.563241 4.414458 5.917130 3.817575 47 H 2.673750 8.957175 7.721306 9.091378 8.142038 48 H 2.673390 8.041724 6.638535 8.268417 6.066497 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822040 0.000000 39 H 3.134723 4.672885 2.394302 0.000000 40 H 4.960402 6.180212 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195822 7.016232 4.496620 5.224583 4.234982 43 H 6.849164 5.674816 6.556684 8.261332 9.376356 44 H 7.091790 8.242654 3.647723 4.459286 6.724886 45 H 7.970236 6.712383 7.409680 9.223326 11.207296 46 H 5.513824 4.974220 4.243807 5.854382 9.416657 47 H 9.700529 8.515486 8.757889 10.637975 13.290567 48 H 7.822018 7.237400 6.325736 7.910756 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989464 0.000000 43 H 10.433088 7.587718 0.000000 44 H 5.408665 4.166922 9.274828 0.000000 45 H 11.589758 9.338266 2.281063 10.236637 0.000000 46 H 8.334832 7.936895 4.777696 7.401828 4.298911 47 H 13.105129 11.247245 4.716005 11.429510 2.459397 48 H 10.352030 10.137597 6.332117 8.996958 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357567913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814998929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1538 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2244 2109. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001325 -0.000001731 -0.000001325 2 9 0.000000885 -0.000001236 0.000001122 3 9 -0.000000638 0.000000889 0.000002721 4 8 -0.000000545 0.000000763 0.000000649 5 7 0.000000335 -0.000000464 0.000002399 6 7 0.000000052 -0.000000221 -0.000001436 7 7 -0.000000183 0.000000244 0.000002683 8 7 0.000000196 -0.000000605 0.000004180 9 7 -0.000000849 0.000001221 -0.000003428 10 6 -0.000000101 0.000000078 0.000000551 11 6 0.000000186 -0.000000317 -0.000000669 12 6 0.000000483 -0.000000802 0.000001229 13 6 -0.000000173 0.000000242 0.000001214 14 6 -0.000000384 0.000000644 -0.000001253 15 6 0.000000479 -0.000000582 -0.000001247 16 6 0.000000236 -0.000000336 0.000001195 17 6 -0.000000794 0.000001126 0.000001534 18 6 0.000000621 -0.000000636 -0.000001858 19 6 0.000000063 -0.000000192 0.000001850 20 6 -0.000000973 0.000001350 0.000002026 21 6 0.000000518 -0.000000906 0.000003217 22 6 0.000001120 -0.000001599 -0.000001920 23 6 -0.000000590 0.000000640 0.000002283 24 6 0.000000233 -0.000000295 -0.000002230 25 6 -0.000000073 0.000000210 0.000003649 26 6 0.000000519 -0.000000745 -0.000002814 27 6 -0.000000389 0.000000530 -0.000001873 28 6 0.000000351 -0.000000346 -0.000003141 29 6 -0.000000692 0.000000984 -0.000002292 30 6 -0.000000336 0.000000490 -0.000002814 31 6 -0.000000482 0.000000966 -0.000003222 32 1 0.000000535 -0.000000752 -0.000000572 33 1 0.000000571 -0.000000829 0.000000876 34 1 0.000000977 -0.000001321 0.000001119 35 1 -0.000000763 0.000001062 -0.000001315 36 1 -0.000000581 0.000000840 -0.000000888 37 1 -0.000000208 0.000000354 -0.000002100 38 1 -0.000000620 0.000000814 0.000001289 39 1 -0.000001201 0.000001625 0.000001340 40 1 0.000000470 -0.000000698 0.000002013 41 1 -0.000001479 0.000002015 0.000002299 42 1 0.000001070 -0.000001539 0.000003104 43 1 0.000001537 -0.000002135 -0.000002227 44 1 -0.000000612 0.000000739 0.000004266 45 1 0.000001101 -0.000001407 -0.000003088 46 1 -0.000000657 0.000000939 -0.000001463 47 1 0.000000601 -0.000000722 -0.000003619 48 1 -0.000001141 0.000001651 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004266 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000034 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= -1.00D-11 DEPred=-2.75D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00145 0.00202 0.00346 0.00395 0.00600 Eigenvalues --- 0.00643 0.01034 0.01273 0.01502 0.01566 Eigenvalues --- 0.01817 0.01899 0.01952 0.02046 0.02065 Eigenvalues --- 0.02123 0.02131 0.02164 0.02172 0.02179 Eigenvalues --- 0.02187 0.02197 0.02198 0.02222 0.02233 Eigenvalues --- 0.02244 0.02258 0.02272 0.02350 0.02456 Eigenvalues --- 0.02486 0.02512 0.02736 0.03578 0.04073 Eigenvalues --- 0.04932 0.05201 0.05384 0.05620 0.05667 Eigenvalues --- 0.05684 0.05959 0.06662 0.06703 0.07119 Eigenvalues --- 0.07808 0.08777 0.08891 0.09257 0.12760 Eigenvalues --- 0.14021 0.14874 0.15613 0.15958 0.15981 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16039 0.16081 0.16148 0.16397 0.17283 Eigenvalues --- 0.18022 0.19785 0.20987 0.22102 0.22272 Eigenvalues --- 0.22491 0.22827 0.23328 0.23917 0.24219 Eigenvalues --- 0.24667 0.24783 0.24989 0.25032 0.25287 Eigenvalues --- 0.25438 0.25888 0.26136 0.26520 0.27956 Eigenvalues --- 0.28713 0.29345 0.30953 0.32296 0.32570 Eigenvalues --- 0.33296 0.33821 0.34259 0.34455 0.34479 Eigenvalues --- 0.34617 0.34653 0.34810 0.35184 0.35339 Eigenvalues --- 0.35369 0.35429 0.35492 0.35559 0.35639 Eigenvalues --- 0.35661 0.35913 0.36073 0.36252 0.36323 Eigenvalues --- 0.37563 0.41072 0.41955 0.42266 0.42399 Eigenvalues --- 0.43428 0.44911 0.45461 0.45776 0.46319 Eigenvalues --- 0.46596 0.46875 0.47329 0.47519 0.47804 Eigenvalues --- 0.49509 0.49562 0.49767 0.50536 0.52711 Eigenvalues --- 0.53326 0.54047 0.55543 0.57035 0.61736 Eigenvalues --- 0.63493 0.67160 1.26316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.10049560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55580 0.44420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.709956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632367 2.627218 2 9 0 -3.562717 -1.019397 1.751025 3 9 0 -6.953505 -0.906464 -1.481395 4 8 0 -0.769919 0.276135 -1.203117 5 7 0 -2.139458 1.986225 0.764323 6 7 0 1.556498 -1.068163 0.257566 7 7 0 -1.855725 2.696817 -0.348931 8 7 0 -3.727028 3.486205 0.631616 9 7 0 8.614131 0.926838 -1.746309 10 6 0 -1.497960 -0.215957 -0.101463 11 6 0 -0.872970 -1.582247 0.305328 12 6 0 -1.382476 0.793795 1.068550 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536013 -0.888553 15 6 0 0.489482 -1.405528 0.914392 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417752 -0.207616 -1.772131 18 6 0 2.656134 -0.963914 1.077844 19 6 0 -5.274464 -0.974720 0.158349 20 6 0 -4.752257 -0.367601 -2.134346 21 6 0 -3.261649 2.458891 1.325462 22 6 0 2.412125 -1.233180 2.402277 23 6 0 -5.660247 -0.748766 -1.156410 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836591 3.584769 -0.383126 26 6 0 5.139768 -0.644743 1.221760 27 6 0 3.983332 -0.109728 -0.833263 28 6 0 6.342745 -0.258773 0.652454 29 6 0 5.180912 0.277400 -1.414443 30 6 0 6.368265 0.205822 -0.671545 31 6 0 7.606041 0.603028 -1.263882 32 1 0 -1.530800 -2.008693 1.069480 33 1 0 -0.332063 1.063933 1.199498 34 1 0 -1.766367 0.383440 2.001128 35 1 0 -0.133946 -2.135051 -1.652024 36 1 0 -1.794042 -2.674792 -1.326892 37 1 0 -0.424287 -3.510969 -0.570045 38 1 0 -0.985779 1.225720 -1.277557 39 1 0 -2.686394 0.084275 -2.517595 40 1 0 -5.988678 -1.270791 0.917947 41 1 0 -5.088635 -0.201817 -3.152059 42 1 0 -3.687848 2.036029 2.224128 43 1 0 3.095439 -1.208801 3.239826 44 1 0 -2.900931 4.328223 -1.165540 45 1 0 5.137315 -1.016715 2.241297 46 1 0 3.057961 -0.056560 -1.396700 47 1 0 7.264296 -0.319327 1.222362 48 1 0 5.204647 0.636817 -2.438266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998340 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058259 4.821429 7 N 5.869591 4.597160 6.344562 2.787169 1.350844 8 N 7.094655 4.645484 5.845554 4.734478 2.188133 9 N 9.345174 12.817754 15.677451 9.422254 11.093479 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814271 12 C 3.593709 2.916656 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391004 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639089 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557356 21 C 5.884149 3.517134 5.730083 4.167355 1.340747 22 C 1.712500 6.014031 10.144193 5.040069 5.810712 23 C 7.506174 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624116 11.079010 5.079911 6.604503 25 C 7.016479 5.126422 6.190827 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453870 7.753605 27 C 4.966884 8.028007 10.984956 4.783207 6.665873 28 C 6.077045 9.995178 13.481953 7.370160 8.774982 29 C 6.285576 9.388978 12.192214 5.954582 7.826552 30 C 6.759460 10.295359 13.392632 7.158295 8.809819 31 C 8.183991 11.681741 14.639202 8.382556 10.049955 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241223 3.883499 7.410340 2.566106 2.075254 34 H 3.293693 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958014 6.931445 2.533733 5.181287 36 H 4.822375 3.916901 5.456273 3.126039 5.120310 37 H 3.893464 4.630880 7.088349 3.855179 5.911133 38 H 5.144986 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832432 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781116 3.094367 5.749232 4.832964 2.128620 43 H 2.449356 6.825207 11.106872 6.073365 6.613657 44 H 7.958087 6.127099 6.627598 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959228 8.009403 46 H 4.893489 7.393822 10.047833 3.847183 5.988001 47 H 6.780615 10.862494 14.484505 8.413449 9.693088 48 H 7.109493 9.856971 12.293005 6.111556 8.124861 6 7 8 9 10 6 N 0.000000 7 N 5.117244 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709967 12.826110 0.000000 10 C 3.191374 2.945079 4.383167 10.308535 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572415 2.419651 3.596792 10.386207 1.549796 13 C 4.631538 3.311428 4.126005 11.733791 1.531782 14 C 3.005299 5.365028 6.865304 10.069515 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152560 4.298462 12.859303 2.570149 17 C 5.440898 3.591818 4.417914 12.085274 2.544956 18 C 1.375836 5.982768 7.794064 6.859192 4.382545 19 C 6.832321 5.042350 4.745354 14.146968 3.860726 20 C 6.783246 4.579111 4.853190 13.434526 3.840059 21 C 6.065893 2.199277 1.324150 12.361922 3.507353 22 C 2.314976 6.420947 7.943364 7.767968 4.753127 23 C 7.360893 5.196003 4.986918 14.384488 4.326827 24 C 2.449016 6.709746 8.678906 5.391732 5.485051 25 C 6.431135 1.323528 1.353623 11.833930 4.039404 26 C 3.734807 7.910121 9.799647 4.832235 6.781904 27 C 2.828079 6.496603 8.632859 4.832435 5.530947 28 C 4.870237 8.772297 10.743632 3.509834 7.876984 29 C 4.212188 7.516858 9.686804 3.509829 6.824562 30 C 5.063535 8.599021 10.694582 2.592084 7.898126 31 C 6.457914 9.733761 11.846690 1.163544 9.214379 32 H 3.327943 4.925373 5.933721 10.930034 2.141516 33 H 2.999955 2.717626 4.209000 9.419712 2.165626 34 H 4.023504 3.298860 3.917513 11.049584 2.202773 35 H 2.764486 5.292403 7.051509 9.268921 2.819166 36 H 4.039539 5.460256 6.747598 11.021693 2.763188 37 H 3.252038 6.374521 7.830232 10.137590 3.497063 38 H 3.752556 1.945065 4.033507 9.615994 1.929756 39 H 5.199208 3.495495 4.751165 11.358110 2.709281 40 H 7.576730 5.867554 5.275040 15.005662 4.724238 41 H 7.518902 5.168299 5.456343 13.820847 4.711611 42 H 6.403635 3.227065 2.154215 12.974335 3.908379 43 H 3.358867 7.255829 8.682850 7.738117 5.766218 44 H 7.142470 2.102567 2.149697 12.020956 4.873413 45 H 4.093908 8.330799 10.071938 5.636192 7.082133 46 H 2.452413 5.729155 7.918416 5.653347 4.739141 47 H 5.836998 9.733492 11.646469 3.491131 8.862298 48 H 4.845974 7.645769 9.864989 3.491060 7.149323 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404543 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402193 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528353 6.982785 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680759 8.288422 6.583145 4.722122 27 C 5.200804 5.764125 6.971624 5.365782 4.115870 28 C 7.344291 7.807693 9.382832 7.655805 5.970289 29 C 6.562421 7.036333 8.237090 6.632493 5.501385 30 C 7.522430 7.965402 9.363141 7.679903 6.298551 31 C 8.895587 9.288168 10.656925 8.982964 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164019 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635899 6.479562 41 H 5.624139 5.704419 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568645 43 H 4.949647 5.364378 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339663 6.867383 8.570083 6.883498 4.849145 46 H 4.547178 5.149567 6.111821 4.615957 3.709171 47 H 8.285590 8.719481 10.374908 8.627785 6.868244 48 H 7.027729 7.464087 8.476812 6.967866 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090197 6.840838 4.147681 4.709696 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709851 1.467735 9.232575 9.085672 25 C 4.603358 4.080351 7.279765 5.198592 4.728401 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053815 7.461038 2.478592 9.350844 8.835713 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370137 8.619756 3.758572 10.646894 9.980087 30 C 10.414483 9.856386 4.267150 11.731817 11.230967 31 C 11.754085 11.065237 5.695662 13.054479 12.426881 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613348 5.446781 5.718559 34 H 2.909061 4.160998 4.714480 4.188935 5.155749 35 H 4.550470 3.809569 4.075327 5.572140 4.968432 36 H 3.361563 2.986910 5.339843 4.148436 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590967 7.110537 3.981130 5.089862 43 H 7.567556 8.279115 2.219712 8.922195 9.548595 44 H 5.484119 4.605310 7.995027 5.958820 5.139723 45 H 9.245920 9.484272 2.740925 10.618171 10.833800 46 H 7.275062 6.488345 2.666107 8.525872 7.851138 47 H 11.234538 11.094395 4.655269 12.600879 12.476673 48 H 9.697476 8.689221 4.628207 10.915641 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860905 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229773 8.000705 0.000000 26 C 8.956959 3.029838 11.059243 1.403627 9.169882 27 C 7.984212 3.768229 9.670129 1.403630 7.769381 28 C 10.004150 4.411477 12.148411 2.425153 10.005271 29 C 9.140176 4.951301 10.892673 2.426029 8.733994 30 C 10.089579 5.212500 12.076069 2.799649 9.809682 31 C 11.324999 6.617337 13.335415 4.228188 10.895645 32 H 4.797987 4.233724 4.857400 5.688929 5.924692 33 H 3.247191 3.775443 6.101289 4.632139 3.889984 34 H 2.645731 4.498241 5.139479 5.982694 4.132621 35 H 6.304939 4.871674 5.719041 4.864290 6.452189 36 H 5.961842 5.803170 4.322752 6.375338 6.415584 37 H 6.876250 4.697686 5.948855 5.370265 7.496910 38 H 3.670967 5.579706 5.075817 5.536906 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102679 40 H 4.638241 8.531011 2.164101 9.965668 5.933372 41 H 5.519550 9.390195 2.146743 9.746188 5.203549 42 H 1.080768 6.923087 4.803486 8.248579 3.149764 43 H 7.584809 1.081203 9.808188 2.945842 8.443523 44 H 3.135220 8.478625 5.778384 8.579168 1.081219 45 H 9.135709 2.738509 11.322701 2.164574 9.573110 46 H 7.326331 4.029115 8.748945 2.148171 7.002310 47 H 10.886902 5.076504 13.148642 3.409850 10.947487 48 H 9.442657 5.892871 11.027643 3.411086 8.807697 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512867 8.386326 33 H 5.732452 4.912456 6.826556 6.151765 7.009391 34 H 7.025616 6.429309 8.245547 7.742225 8.564284 35 H 6.188030 4.660931 7.125908 5.841581 6.979955 36 H 7.661230 6.340447 8.715633 7.574502 8.680476 37 H 6.510340 5.573583 7.606839 6.817844 7.743616 38 H 6.875140 5.164580 7.722431 6.240683 7.449122 39 H 8.704197 6.881849 9.575606 7.946618 9.241727 40 H 11.150182 10.190966 12.375729 11.515063 12.545952 41 H 11.133136 9.364074 12.047988 10.426531 11.729437 42 H 9.279983 8.532228 10.409086 9.746121 10.623559 43 H 2.927462 4.311190 4.259347 5.312269 5.292576 44 H 9.751022 8.197493 10.478129 9.043633 10.156585 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324312 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219192 3.061658 4.289980 4.727908 0.000000 36 H 9.955382 2.501116 4.743215 4.519874 1.775655 37 H 9.049450 2.483797 4.906070 4.855773 1.774296 38 H 8.614366 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310803 4.507702 4.621126 3.491363 40 H 13.895609 4.521078 6.125969 4.662368 6.452100 41 H 12.859541 5.808992 6.569867 6.159166 5.525979 42 H 11.906789 4.727139 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590863 5.263721 5.934396 44 H 11.148238 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842582 5.943781 7.048328 6.647918 46 H 4.597579 5.563236 4.414523 5.917176 3.817536 47 H 2.673750 8.957178 7.721308 9.091381 8.142047 48 H 2.673390 8.041719 6.638593 8.268461 6.066465 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195811 7.016226 4.496618 5.224575 4.234971 43 H 6.849165 5.674819 6.556675 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459279 6.724883 45 H 7.970251 6.712403 7.409665 9.223321 11.207298 46 H 5.513796 4.974168 4.243851 5.854387 9.416667 47 H 9.700535 8.515492 8.757882 10.637969 13.290571 48 H 7.821992 7.237353 6.325775 7.910759 11.840340 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433086 7.587723 0.000000 44 H 5.408657 4.166922 9.274822 0.000000 45 H 11.589754 9.338257 2.281055 10.236615 0.000000 46 H 8.334831 7.936955 4.777702 7.401901 4.298911 47 H 13.105124 11.247252 4.716003 11.429507 2.459396 48 H 10.352027 10.137662 6.332124 8.997039 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355207416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812638199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001252 -0.000001750 -0.000001438 2 9 0.000000837 -0.000001209 0.000000987 3 9 -0.000000698 0.000000877 0.000002718 4 8 -0.000000567 0.000000775 0.000000559 5 7 0.000000425 -0.000000573 0.000002295 6 7 0.000000150 -0.000000166 -0.000001378 7 7 -0.000000241 0.000000200 0.000002723 8 7 0.000000286 -0.000000403 0.000004020 9 7 -0.000000813 0.000001260 -0.000003443 10 6 -0.000000009 0.000000036 0.000000603 11 6 0.000000206 -0.000000214 -0.000000577 12 6 0.000000506 -0.000000727 0.000001210 13 6 -0.000000195 0.000000261 0.000001147 14 6 -0.000000380 0.000000553 -0.000001267 15 6 0.000000447 -0.000000619 -0.000001133 16 6 0.000000261 -0.000000398 0.000001483 17 6 -0.000000860 0.000001120 0.000001460 18 6 0.000000540 -0.000000696 -0.000001856 19 6 0.000000084 -0.000000184 0.000001877 20 6 -0.000001004 0.000001335 0.000002038 21 6 0.000000605 -0.000000944 0.000003216 22 6 0.000001184 -0.000001566 -0.000001974 23 6 -0.000000495 0.000000697 0.000002174 24 6 0.000000213 -0.000000299 -0.000002225 25 6 -0.000000238 0.000000180 0.000003783 26 6 0.000000619 -0.000000759 -0.000002843 27 6 -0.000000369 0.000000598 -0.000001933 28 6 0.000000322 -0.000000370 -0.000003158 29 6 -0.000000668 0.000000990 -0.000002227 30 6 -0.000000307 0.000000510 -0.000002847 31 6 -0.000000633 0.000000904 -0.000003159 32 1 0.000000535 -0.000000740 -0.000000580 33 1 0.000000560 -0.000000815 0.000000891 34 1 0.000000942 -0.000001370 0.000001124 35 1 -0.000000741 0.000001084 -0.000001329 36 1 -0.000000595 0.000000840 -0.000000900 37 1 -0.000000216 0.000000357 -0.000002098 38 1 -0.000000612 0.000000814 0.000001311 39 1 -0.000001175 0.000001618 0.000001359 40 1 0.000000458 -0.000000698 0.000002030 41 1 -0.000001474 0.000002007 0.000002316 42 1 0.000001018 -0.000001548 0.000003158 43 1 0.000001563 -0.000002120 -0.000002233 44 1 -0.000000597 0.000000710 0.000004280 45 1 0.000001084 -0.000001445 -0.000003074 46 1 -0.000000646 0.000000956 -0.000001456 47 1 0.000000587 -0.000000739 -0.000003627 48 1 -0.000001153 0.000001672 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= -1.82D-12 DEPred=-1.71D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00231 0.00329 0.00389 0.00609 Eigenvalues --- 0.00643 0.01027 0.01291 0.01508 0.01570 Eigenvalues --- 0.01817 0.01900 0.01952 0.02049 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02176 0.02179 Eigenvalues --- 0.02187 0.02197 0.02199 0.02223 0.02234 Eigenvalues --- 0.02244 0.02258 0.02272 0.02357 0.02452 Eigenvalues --- 0.02484 0.02513 0.02743 0.03625 0.04056 Eigenvalues --- 0.04932 0.05153 0.05428 0.05618 0.05673 Eigenvalues --- 0.05683 0.05960 0.06670 0.06768 0.07110 Eigenvalues --- 0.07806 0.08768 0.08901 0.09263 0.12763 Eigenvalues --- 0.14048 0.14844 0.15637 0.15961 0.15983 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16028 Eigenvalues --- 0.16046 0.16080 0.16149 0.16400 0.17308 Eigenvalues --- 0.18025 0.19780 0.21113 0.22097 0.22284 Eigenvalues --- 0.22513 0.22823 0.23202 0.23853 0.24202 Eigenvalues --- 0.24690 0.24696 0.24990 0.25032 0.25264 Eigenvalues --- 0.25442 0.25896 0.26130 0.26486 0.27938 Eigenvalues --- 0.28702 0.29376 0.30936 0.32249 0.32708 Eigenvalues --- 0.33267 0.33852 0.34221 0.34457 0.34478 Eigenvalues --- 0.34620 0.34688 0.34814 0.35161 0.35340 Eigenvalues --- 0.35371 0.35430 0.35492 0.35558 0.35640 Eigenvalues --- 0.35679 0.35921 0.36094 0.36240 0.36317 Eigenvalues --- 0.37562 0.41168 0.42034 0.42132 0.42371 Eigenvalues --- 0.43437 0.45012 0.45575 0.45722 0.46266 Eigenvalues --- 0.46597 0.46881 0.47372 0.47540 0.47809 Eigenvalues --- 0.49508 0.49706 0.49746 0.50718 0.52681 Eigenvalues --- 0.53250 0.53942 0.55448 0.56970 0.61737 Eigenvalues --- 0.63514 0.67199 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.23717494D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71886830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 -0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 -0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 1.06849 0.00000 0.00000 0.00000 0.00000 1.06850 D12 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D13 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 D14 -2.25573 0.00000 0.00000 0.00000 0.00000 -2.25572 D15 -0.18794 0.00000 0.00000 0.00000 0.00000 -0.18793 D16 -0.02033 -0.00000 0.00000 0.00000 0.00000 -0.02033 D17 3.12998 0.00000 0.00000 -0.00000 -0.00000 3.12998 D18 -2.99393 -0.00000 0.00000 -0.00000 -0.00000 -2.99393 D19 0.15639 0.00000 0.00000 -0.00000 -0.00000 0.15638 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12699 0.00000 0.00000 0.00000 0.00000 3.12699 D22 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D23 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D24 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D25 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D26 0.01765 0.00000 0.00000 -0.00000 -0.00000 0.01765 D27 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D28 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93695 0.00000 0.00000 0.00000 0.00000 -0.93695 D31 1.22092 0.00000 0.00000 0.00000 0.00000 1.22093 D32 -3.01216 0.00000 0.00000 0.00000 0.00000 -3.01216 D33 -3.00763 0.00000 0.00000 0.00000 0.00000 -3.00763 D34 -0.84975 -0.00000 0.00000 0.00000 0.00000 -0.84975 D35 1.20034 0.00000 0.00000 0.00000 0.00000 1.20035 D36 1.16851 0.00000 0.00000 0.00000 0.00000 1.16851 D37 -2.95680 -0.00000 0.00000 0.00000 0.00000 -2.95680 D38 -0.90670 0.00000 0.00000 0.00000 0.00000 -0.90670 D39 1.23610 -0.00000 0.00000 -0.00000 -0.00000 1.23610 D40 -0.84501 -0.00000 0.00000 -0.00000 -0.00000 -0.84501 D41 -2.95530 -0.00000 0.00000 -0.00000 -0.00000 -2.95530 D42 -2.98987 -0.00000 0.00000 -0.00000 -0.00000 -2.98987 D43 1.21221 -0.00000 0.00000 -0.00000 -0.00000 1.21221 D44 -0.89809 -0.00000 0.00000 -0.00000 -0.00000 -0.89809 D45 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D46 -2.96733 0.00000 0.00000 -0.00000 -0.00000 -2.96733 D47 1.20556 -0.00000 0.00000 -0.00000 -0.00000 1.20556 D48 -3.05740 0.00000 0.00000 0.00000 0.00000 -3.05740 D49 0.07274 0.00000 0.00000 0.00000 0.00000 0.07274 D50 1.15534 0.00000 0.00000 0.00000 0.00000 1.15534 D51 -1.99770 0.00000 0.00000 0.00000 0.00000 -1.99770 D52 -0.95619 -0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.17395 -0.00000 0.00000 0.00000 0.00000 2.17396 D54 1.11577 0.00000 0.00000 0.00000 0.00000 1.11577 D55 -0.98282 0.00000 0.00000 0.00000 0.00000 -0.98281 D56 -3.07505 0.00000 0.00000 0.00000 0.00000 -3.07504 D57 -1.05367 -0.00000 0.00000 0.00000 0.00000 -1.05367 D58 3.13093 -0.00000 0.00000 0.00000 0.00000 3.13093 D59 1.03870 -0.00000 0.00000 0.00000 0.00000 1.03871 D60 -3.12180 0.00000 0.00000 0.00000 0.00000 -3.12180 D61 1.06280 0.00000 0.00000 0.00000 0.00000 1.06281 D62 -1.02943 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87901 0.00000 0.00000 0.00001 0.00001 1.87902 D64 -1.25159 0.00000 0.00000 0.00001 0.00001 -1.25158 D65 -2.23773 0.00000 0.00000 0.00001 0.00001 -2.23772 D66 0.91486 0.00000 0.00000 0.00001 0.00001 0.91487 D67 -0.15546 0.00000 0.00000 0.00001 0.00001 -0.15546 D68 2.99713 0.00000 0.00000 0.00001 0.00001 2.99713 D69 -0.00744 0.00000 0.00000 -0.00000 -0.00000 -0.00744 D70 3.12613 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12833 -0.00000 0.00000 0.00000 0.00000 -3.12833 D74 0.01982 0.00000 0.00000 -0.00000 -0.00000 0.01982 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13254 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 0.00000 0.00000 -0.00594 D85 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96802 0.00000 0.00000 0.00002 0.00002 -2.96799 D90 0.17560 0.00000 0.00000 0.00002 0.00002 0.17562 D91 0.18809 0.00000 0.00000 0.00002 0.00002 0.18811 D92 -2.95148 0.00000 0.00000 0.00002 0.00002 -2.95146 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.958358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632379 2.627218 2 9 0 -3.562715 -1.019386 1.751030 3 9 0 -6.953509 -0.906461 -1.481382 4 8 0 -0.769920 0.276122 -1.203125 5 7 0 -2.139449 1.986226 0.764310 6 7 0 1.556495 -1.068166 0.257567 7 7 0 -1.855716 2.696811 -0.348948 8 7 0 -3.727011 3.486214 0.631603 9 7 0 8.614123 0.926866 -1.746298 10 6 0 -1.497959 -0.215963 -0.101467 11 6 0 -0.872972 -1.582252 0.305329 12 6 0 -1.382470 0.793794 1.068541 13 6 0 -2.971774 -0.418664 -0.466349 14 6 0 -0.802245 -2.536023 -0.888548 15 6 0 0.489480 -1.405534 0.914393 16 6 0 -3.934363 -0.804110 0.467465 17 6 0 -3.417755 -0.207625 -1.772131 18 6 0 2.656132 -0.963920 1.077845 19 6 0 -5.274465 -0.974713 0.158358 20 6 0 -4.752262 -0.367609 -2.134341 21 6 0 -3.261634 2.458901 1.325452 22 6 0 2.412124 -1.233190 2.402277 23 6 0 -5.660250 -0.748765 -1.156401 24 6 0 3.943309 -0.572075 0.491432 25 6 0 -2.836578 3.584769 -0.383143 26 6 0 5.139769 -0.644769 1.221752 27 6 0 3.983323 -0.109696 -0.833250 28 6 0 6.342744 -0.258792 0.652449 29 6 0 5.180902 0.277439 -1.414428 30 6 0 6.368259 0.205835 -0.671538 31 6 0 7.606034 0.603050 -1.263873 32 1 0 -1.530803 -2.008694 1.069483 33 1 0 -0.332055 1.063929 1.199486 34 1 0 -1.766360 0.383445 2.001122 35 1 0 -0.133947 -2.135067 -1.652020 36 1 0 -1.794046 -2.674801 -1.326887 37 1 0 -0.424295 -3.510980 -0.570036 38 1 0 -0.985778 1.225708 -1.277569 39 1 0 -2.686397 0.084259 -2.517597 40 1 0 -5.988679 -1.270777 0.917959 41 1 0 -5.088642 -0.201830 -3.152055 42 1 0 -3.687832 2.036045 2.224122 43 1 0 3.095439 -1.208811 3.239825 44 1 0 -2.900917 4.328218 -1.165560 45 1 0 5.137319 -1.016768 2.241280 46 1 0 3.057949 -0.056508 -1.396681 47 1 0 7.264298 -0.319367 1.222350 48 1 0 5.204633 0.636882 -2.438242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545423 4.266741 6.301802 0.000000 5 N 4.998348 3.468862 6.048632 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058257 4.821420 7 N 5.869601 4.597159 6.344562 2.787168 1.350844 8 N 7.094662 4.645486 5.845562 4.734480 2.188134 9 N 9.345172 12.817745 15.677450 9.422248 11.093453 10 C 3.815711 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593717 2.916656 6.358416 2.409081 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109471 6.391007 2.829870 4.997078 15 C 1.749150 4.155641 7.834979 2.982941 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233382 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255422 9.944754 4.298646 5.639083 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884156 3.517136 5.730089 4.167357 1.340747 22 C 1.712500 6.014028 10.144193 5.040074 5.810713 23 C 7.506173 3.595282 1.342758 4.996790 4.854416 24 C 3.975696 7.624111 11.079009 5.079910 6.604491 25 C 7.016488 5.126423 6.190832 3.986300 2.087577 26 C 4.702662 8.726609 12.394466 6.453874 7.753605 27 C 4.966883 8.027996 10.984954 4.783197 6.665840 28 C 6.077045 9.995174 13.481954 7.370161 8.774977 29 C 6.285575 9.388968 12.192212 5.954572 7.826518 30 C 6.759459 10.295351 13.392631 7.158291 8.809798 31 C 8.183990 11.681733 14.639201 8.382551 10.049932 32 H 2.797388 2.360488 6.093240 3.311205 4.052526 33 H 3.241232 3.883499 7.410340 2.566107 2.075254 34 H 3.293699 2.292896 6.379515 3.357321 2.058593 35 H 4.400841 4.958018 6.931451 2.533732 5.181287 36 H 4.822372 3.916907 5.456277 3.126036 5.120310 37 H 3.893458 4.630882 7.088350 3.855179 5.911133 38 H 5.144994 4.566560 6.340465 0.976652 2.465485 39 H 6.427117 4.495236 4.501501 2.331852 3.832433 40 H 6.973149 2.577306 2.611601 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368728 42 H 5.781122 3.094370 5.749239 4.832966 2.128620 43 H 2.449357 6.825204 11.106871 6.073371 6.613659 44 H 7.958096 6.127099 6.627602 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959236 8.009417 46 H 4.893488 7.393809 10.047830 3.847166 5.987953 47 H 6.780615 10.862493 14.484505 8.413453 9.693091 48 H 7.109492 9.856958 12.293002 6.111542 8.124814 6 7 8 9 10 6 N 0.000000 7 N 5.117236 0.000000 8 N 6.985536 2.255300 0.000000 9 N 7.603009 10.709941 12.826077 0.000000 10 C 3.191371 2.945079 4.383169 10.308527 0.000000 11 C 2.483722 4.438946 5.825919 10.025458 1.556547 12 C 3.572406 2.419651 3.596792 10.386188 1.549796 13 C 4.631536 3.311428 4.126009 11.733786 1.531782 14 C 3.005302 5.365028 6.865307 10.069524 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501209 4.152560 4.298467 12.859297 2.570149 17 C 5.440898 3.591819 4.417921 12.085273 2.544956 18 C 1.375835 5.982764 7.794057 6.859192 4.382544 19 C 6.832319 5.042349 4.745360 14.146964 3.860726 20 C 6.783245 4.579113 4.853199 13.434526 3.840060 21 C 6.065884 2.199277 1.324150 12.361892 3.507355 22 C 2.314976 6.420951 7.943364 7.767967 4.753129 23 C 7.360893 5.196004 4.986925 14.384486 4.326827 24 C 2.449016 6.709735 8.678891 5.391731 5.485047 25 C 6.431127 1.323528 1.353623 11.833900 4.039406 26 C 3.734805 7.910125 9.799647 4.832235 6.781904 27 C 2.828081 6.496569 8.632821 4.832435 5.530936 28 C 4.870236 8.772294 10.743625 3.509834 7.876983 29 C 4.212190 7.516821 9.686763 3.509829 6.824551 30 C 5.063536 8.599000 10.694556 2.592083 7.898119 31 C 6.457914 9.733737 11.846660 1.163544 9.214372 32 H 3.327944 4.925373 5.933724 10.930035 2.141516 33 H 2.999944 2.717627 4.208999 9.419689 2.165626 34 H 4.023496 3.298860 3.917513 11.049565 2.202773 35 H 2.764488 5.292403 7.051513 9.268929 2.819167 36 H 4.039542 5.460255 6.747602 11.021701 2.763187 37 H 3.252045 6.374521 7.830235 10.137606 3.497063 38 H 3.752553 1.945065 4.033508 9.615982 1.929756 39 H 5.199207 3.495497 4.751172 11.358109 2.709281 40 H 7.576728 5.867554 5.275045 15.005656 4.724238 41 H 7.518903 5.168301 5.456351 13.820849 4.711611 42 H 6.403626 3.227065 2.154215 12.974306 3.908381 43 H 3.358867 7.255834 8.682851 7.738114 5.766220 44 H 7.142463 2.102567 2.149697 12.020924 4.873414 45 H 4.093905 8.330816 10.071953 5.636192 7.082137 46 H 2.452417 5.729103 7.918364 5.653347 4.739125 47 H 5.836996 9.733497 11.646471 3.491131 8.862299 48 H 4.845977 7.645717 9.864933 3.491060 7.149308 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827330 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404537 5.861328 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851232 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803881 2.523855 3.402198 5.991632 5.401266 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528342 6.982782 5.318055 3.578056 25 C 5.570264 3.465740 4.006579 6.469778 6.135909 26 C 6.154003 6.680758 8.288422 6.583141 4.722121 27 C 5.200806 5.764099 6.971618 5.365797 4.115871 28 C 7.344290 7.807689 9.382831 7.655803 5.970288 29 C 6.562423 7.036306 8.237083 6.632508 5.501386 30 C 7.522430 7.965386 9.363137 7.679910 6.298551 31 C 8.895587 9.288150 10.656921 8.982973 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745508 1.088790 2.860911 4.219360 3.077374 35 H 2.164018 4.187897 3.522089 1.090998 2.739955 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746289 3.881244 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635903 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969635 2.862385 3.711734 6.238520 5.568643 43 H 4.949647 5.364380 7.153400 5.830685 3.498193 44 H 6.419481 4.448488 4.798626 7.183242 6.978317 45 H 6.339659 6.867393 8.570086 6.883486 4.849142 46 H 4.547182 5.149529 6.111811 4.615982 3.709173 47 H 8.285588 8.719483 10.374909 8.627779 6.868243 48 H 7.027732 7.464052 8.476802 6.967888 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440341 4.090202 6.840830 4.147686 4.709702 22 C 6.648722 7.243269 1.373378 8.011593 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881125 7.709851 1.467735 9.232573 9.085672 25 C 4.603360 4.080356 7.279760 5.198595 4.728406 26 C 9.106822 9.076654 2.508191 10.473583 10.449519 27 C 8.053808 7.461035 2.478592 9.350838 8.835711 28 C 10.293227 10.057264 3.777470 11.649730 11.440157 29 C 9.370129 8.619753 3.758571 10.646888 9.980085 30 C 10.414478 9.856385 4.267149 11.731813 11.230967 31 C 11.754080 11.065235 5.695662 13.054475 12.426880 32 H 2.755095 3.857357 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613341 5.446781 5.718560 34 H 2.909060 4.160998 4.714473 4.188934 5.155749 35 H 4.550475 3.809573 4.075327 5.572146 4.968437 36 H 3.361568 2.986909 5.339844 4.148441 3.837468 37 H 4.552376 4.617141 4.323431 5.521536 5.573072 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084344 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348597 4.590973 7.110528 3.981136 5.089869 43 H 7.567555 8.279117 2.219712 8.922193 9.548597 44 H 5.484121 4.605315 7.995022 5.958823 5.139728 45 H 9.245921 9.484275 2.740924 10.618172 10.833802 46 H 7.275052 6.488339 2.666108 8.525864 7.851135 47 H 11.234538 11.094398 4.655269 12.600878 12.476675 48 H 9.697466 8.689216 4.628206 10.915634 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711908 8.835275 0.000000 24 C 7.860891 2.536322 9.745508 0.000000 25 C 2.089868 7.649847 5.229777 8.000693 0.000000 26 C 8.956958 3.029839 11.059243 1.403627 9.169884 27 C 7.984177 3.768228 9.670126 1.403630 7.769344 28 C 10.004143 4.411477 12.148411 2.425153 10.005267 29 C 9.140138 4.951299 10.892670 2.426028 8.733954 30 C 10.089555 5.212499 12.076067 2.799649 9.809658 31 C 11.324972 6.617335 13.335413 4.228187 10.895617 32 H 4.797989 4.233724 4.857398 5.688929 5.924694 33 H 3.247190 3.775445 6.101289 4.632126 3.889984 34 H 2.645731 4.498240 5.139478 5.982683 4.132621 35 H 6.304942 4.871671 5.719047 4.864293 6.452191 36 H 5.961846 5.803169 4.322756 6.375341 6.415585 37 H 6.876252 4.697684 5.948856 5.370273 7.496911 38 H 3.670968 5.579712 5.075817 5.536902 3.128998 39 H 4.553992 7.206647 3.374994 7.310132 4.102684 40 H 4.638245 8.531008 2.164101 9.965665 5.933374 41 H 5.519557 9.390196 2.146743 9.746189 5.203555 42 H 1.080768 6.923084 4.803492 8.248564 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443526 44 H 3.135220 8.478628 5.778388 8.579156 1.081218 45 H 9.135723 2.738511 11.322701 2.164574 9.573127 46 H 7.326283 4.029113 8.748940 2.148172 7.002257 47 H 10.886903 5.076504 13.148642 3.409850 10.947491 48 H 9.442607 5.892869 11.027639 3.411086 8.807641 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732452 4.912423 6.826551 6.151732 7.009371 34 H 7.025614 6.429285 8.245542 7.742200 8.564268 35 H 6.188024 4.660947 7.125905 5.841597 6.979961 36 H 7.661226 6.340460 8.715631 7.574515 8.680482 37 H 6.510336 5.573608 7.606840 6.817869 7.743630 38 H 6.875145 5.164560 7.722431 6.240663 7.449112 39 H 8.704200 6.881846 9.575608 7.946615 9.241727 40 H 11.150181 10.190960 12.375726 11.515057 12.545948 41 H 11.133138 9.364074 12.047991 10.426532 11.729439 42 H 9.279981 8.532194 10.409077 9.746085 10.623534 43 H 2.927464 4.311186 4.259347 5.312265 5.292574 44 H 9.751025 8.197455 10.478125 9.043591 10.156561 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324290 3.300744 0.000000 34 H 9.927244 2.577938 1.778457 0.000000 35 H 8.219200 3.061658 4.289977 4.727907 0.000000 36 H 9.955389 2.501117 4.743214 4.519875 1.775655 37 H 9.049465 2.483796 4.906069 4.855773 1.774296 38 H 8.614355 4.033245 2.566969 3.473979 3.487210 39 H 10.381479 4.310800 4.507703 4.621126 3.491365 40 H 13.895604 4.521077 6.125969 4.662367 6.452105 41 H 12.859543 5.808989 6.569868 6.159166 5.525984 42 H 11.906762 4.727143 3.640896 2.544184 6.712134 43 H 6.626582 5.172264 4.590866 5.263721 5.934394 44 H 11.148209 6.857776 4.779966 5.184239 7.047469 45 H 4.583063 6.842578 5.943794 7.048337 6.647904 46 H 4.597579 5.563240 4.414475 5.917142 3.817565 47 H 2.673750 8.957176 7.721309 9.091381 8.142039 48 H 2.673390 8.041723 6.638551 8.268429 6.066489 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134724 4.672884 2.394302 0.000000 40 H 4.960399 6.180211 6.006813 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195818 7.016229 4.496619 5.224581 4.234977 43 H 6.849164 5.674817 6.556681 8.261330 9.376359 44 H 7.091789 8.242653 3.647722 4.459284 6.724884 45 H 7.970239 6.712386 7.409677 9.223324 11.207298 46 H 5.513817 4.974207 4.243818 5.854381 9.416659 47 H 9.700530 8.515486 8.757888 10.637972 13.290569 48 H 7.822011 7.237388 6.325746 7.910755 11.840333 41 42 43 44 45 41 H 0.000000 42 H 5.989460 0.000000 43 H 10.433087 7.587721 0.000000 44 H 5.408663 4.166922 9.274827 0.000000 45 H 11.589756 9.338268 2.281062 10.236634 0.000000 46 H 8.334830 7.936910 4.777697 7.401846 4.298911 47 H 13.105127 11.247251 4.716005 11.429513 2.459396 48 H 10.352027 10.137615 6.332119 8.996979 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356928602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814359500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1538 434. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001325 -0.000001723 -0.000001353 2 9 0.000000875 -0.000001220 0.000001057 3 9 -0.000000700 0.000000881 0.000002706 4 8 -0.000000552 0.000000791 0.000000632 5 7 0.000000250 -0.000000445 0.000002421 6 7 0.000000089 -0.000000193 -0.000001450 7 7 -0.000000105 0.000000195 0.000002684 8 7 0.000000262 -0.000000566 0.000004216 9 7 -0.000000804 0.000001253 -0.000003445 10 6 -0.000000125 0.000000044 0.000000556 11 6 0.000000158 -0.000000273 -0.000000646 12 6 0.000000497 -0.000000777 0.000001191 13 6 -0.000000238 0.000000242 0.000001207 14 6 -0.000000389 0.000000601 -0.000001258 15 6 0.000000483 -0.000000599 -0.000001200 16 6 0.000000282 -0.000000346 0.000001215 17 6 -0.000000755 0.000001121 0.000001599 18 6 0.000000555 -0.000000651 -0.000001840 19 6 0.000000092 -0.000000185 0.000001865 20 6 -0.000000986 0.000001345 0.000002009 21 6 0.000000566 -0.000000941 0.000003179 22 6 0.000001129 -0.000001608 -0.000001910 23 6 -0.000000533 0.000000653 0.000002295 24 6 0.000000239 -0.000000304 -0.000002230 25 6 -0.000000190 0.000000190 0.000003664 26 6 0.000000610 -0.000000744 -0.000002817 27 6 -0.000000367 0.000000573 -0.000001929 28 6 0.000000344 -0.000000302 -0.000003292 29 6 -0.000000538 0.000000982 -0.000002208 30 6 -0.000000247 0.000000518 -0.000002859 31 6 -0.000000761 0.000000864 -0.000003099 32 1 0.000000539 -0.000000747 -0.000000574 33 1 0.000000576 -0.000000822 0.000000884 34 1 0.000000963 -0.000001334 0.000001123 35 1 -0.000000757 0.000001067 -0.000001319 36 1 -0.000000576 0.000000837 -0.000000892 37 1 -0.000000207 0.000000352 -0.000002103 38 1 -0.000000609 0.000000814 0.000001288 39 1 -0.000001202 0.000001627 0.000001344 40 1 0.000000466 -0.000000698 0.000002012 41 1 -0.000001482 0.000002015 0.000002296 42 1 0.000001067 -0.000001526 0.000003084 43 1 0.000001546 -0.000002130 -0.000002230 44 1 -0.000000599 0.000000735 0.000004264 45 1 0.000001079 -0.000001412 -0.000003065 46 1 -0.000000671 0.000000931 -0.000001463 47 1 0.000000564 -0.000000721 -0.000003615 48 1 -0.000001162 0.000001635 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000034 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= -1.86D-11 DEPred=-2.96D-12 R= 6.30D+00 Trust test= 6.30D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00147 0.00210 0.00349 0.00397 0.00602 Eigenvalues --- 0.00644 0.01036 0.01282 0.01502 0.01567 Eigenvalues --- 0.01817 0.01900 0.01952 0.02047 0.02066 Eigenvalues --- 0.02123 0.02130 0.02164 0.02174 0.02178 Eigenvalues --- 0.02188 0.02197 0.02198 0.02223 0.02233 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02489 0.02512 0.02735 0.03576 0.04071 Eigenvalues --- 0.04933 0.05187 0.05420 0.05619 0.05670 Eigenvalues --- 0.05683 0.05961 0.06664 0.06759 0.07125 Eigenvalues --- 0.07810 0.08768 0.08911 0.09259 0.12796 Eigenvalues --- 0.14030 0.14865 0.15644 0.15961 0.15982 Eigenvalues --- 0.16001 0.16004 0.16010 0.16013 0.16025 Eigenvalues --- 0.16038 0.16081 0.16152 0.16399 0.17296 Eigenvalues --- 0.18029 0.19777 0.21005 0.22102 0.22294 Eigenvalues --- 0.22497 0.22828 0.23312 0.23894 0.24224 Eigenvalues --- 0.24674 0.24774 0.24989 0.25035 0.25298 Eigenvalues --- 0.25433 0.25890 0.26138 0.26507 0.27946 Eigenvalues --- 0.28722 0.29381 0.30977 0.32293 0.32626 Eigenvalues --- 0.33282 0.33830 0.34246 0.34456 0.34480 Eigenvalues --- 0.34620 0.34674 0.34813 0.35185 0.35338 Eigenvalues --- 0.35372 0.35431 0.35491 0.35559 0.35643 Eigenvalues --- 0.35660 0.35916 0.36086 0.36262 0.36324 Eigenvalues --- 0.37598 0.41194 0.42162 0.42277 0.42530 Eigenvalues --- 0.43452 0.44891 0.45443 0.45803 0.46299 Eigenvalues --- 0.46598 0.46868 0.47293 0.47507 0.47810 Eigenvalues --- 0.49508 0.49645 0.49771 0.50577 0.52697 Eigenvalues --- 0.53373 0.54051 0.55592 0.57120 0.61796 Eigenvalues --- 0.63497 0.67519 1.26310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.58267785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47219491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17843 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05818 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12340 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 0.00001 0.00001 -0.76866 D7 1.34107 -0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00001 -0.00001 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-3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00001 0.00001 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.607888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632330 2.627224 2 9 0 -3.562725 -1.019440 1.751008 3 9 0 -6.953490 -0.906479 -1.481437 4 8 0 -0.769917 0.276168 -1.203087 5 7 0 -2.139487 1.986224 0.764355 6 7 0 1.556504 -1.068158 0.257566 7 7 0 -1.855738 2.696834 -0.348883 8 7 0 -3.727066 3.486193 0.631639 9 7 0 8.614150 0.926764 -1.746345 10 6 0 -1.497964 -0.215944 -0.101447 11 6 0 -0.872965 -1.582235 0.305331 12 6 0 -1.382501 0.793794 1.068579 13 6 0 -2.971771 -0.418655 -0.466350 14 6 0 -0.802233 -2.535988 -0.888559 15 6 0 0.489487 -1.405511 0.914394 16 6 0 -3.934364 -0.804138 0.467444 17 6 0 -3.417742 -0.207587 -1.772130 18 6 0 2.656140 -0.963898 1.077845 19 6 0 -5.274461 -0.974751 0.158320 20 6 0 -4.752242 -0.367579 -2.134358 21 6 0 -3.261692 2.458873 1.325479 22 6 0 2.412127 -1.233146 2.402280 23 6 0 -5.660236 -0.748775 -1.156437 24 6 0 3.943320 -0.572074 0.491425 25 6 0 -2.836610 3.584778 -0.383086 26 6 0 5.139769 -0.644684 1.221772 27 6 0 3.983350 -0.109800 -0.833293 28 6 0 6.342748 -0.258734 0.652458 29 6 0 5.180932 0.277309 -1.414482 30 6 0 6.368279 0.205786 -0.671567 31 6 0 7.606057 0.602972 -1.263913 32 1 0 -1.530791 -2.008692 1.069481 33 1 0 -0.332091 1.063938 1.199543 34 1 0 -1.766401 0.383429 2.001148 35 1 0 -0.133953 -2.135009 -1.652035 36 1 0 -1.794036 -2.674781 -1.326888 37 1 0 -0.424257 -3.510941 -0.570066 38 1 0 -0.985779 1.225753 -1.277517 39 1 0 -2.686382 0.084328 -2.517583 40 1 0 -5.988678 -1.270845 0.917906 41 1 0 -5.088614 -0.201778 -3.152070 42 1 0 -3.687904 2.035992 2.224131 43 1 0 3.095440 -1.208761 3.239830 44 1 0 -2.900942 4.328243 -1.165489 45 1 0 5.137309 -1.016595 2.241332 46 1 0 3.057985 -0.056674 -1.396744 47 1 0 7.264292 -0.319243 1.222381 48 1 0 5.204675 0.636668 -2.438325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771415 4.686015 0.000000 4 O 4.545395 4.266738 6.301802 0.000000 5 N 4.998321 3.468877 6.048631 2.944629 0.000000 6 N 2.562168 5.332847 8.687363 3.058260 4.821455 7 N 5.869562 4.597178 6.344574 2.787167 1.350844 8 N 7.094640 4.645506 5.845551 4.734471 2.188133 9 N 9.345176 12.817780 15.677448 9.422267 11.093547 10 C 3.815695 2.887981 5.669565 1.409197 2.451675 11 C 2.840250 3.105082 6.373536 2.395747 3.814273 12 C 3.593691 2.916660 6.358414 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423577 2.826796 14 C 3.952766 4.109447 6.390991 2.829875 4.997077 15 C 1.749152 4.155646 7.834981 2.982929 4.293935 16 C 5.235169 1.353516 3.594959 3.737842 3.331045 17 C 6.233377 3.618373 3.615863 2.751146 3.588941 18 C 2.536710 6.255439 9.944757 4.298637 5.639107 19 C 6.554963 2.338523 2.347892 4.869204 4.354620 20 C 7.394582 4.115330 2.358434 4.140120 4.557348 21 C 5.884139 3.517152 5.730074 4.167348 1.340747 22 C 1.712499 6.014041 10.144198 5.040050 5.810708 23 C 7.506178 3.595281 1.342758 4.996790 4.854414 24 C 3.975697 7.624133 11.079010 5.079910 6.604537 25 C 7.016455 5.126443 6.190837 3.986292 2.087577 26 C 4.702663 8.726623 12.394466 6.453859 7.753610 27 C 4.966886 8.028033 10.984956 4.783227 6.665952 28 C 6.077047 9.995193 13.481951 7.370153 8.775002 29 C 6.285579 9.389006 12.192212 5.954603 7.826637 30 C 6.759462 10.295382 13.392630 7.158303 8.809875 31 C 8.183994 11.681766 14.639199 8.382567 10.050018 32 H 2.797391 2.360479 6.093252 3.311205 4.052526 33 H 3.241189 3.883500 7.410338 2.566107 2.075254 34 H 3.293689 2.292901 6.379510 3.357322 2.058593 35 H 4.400862 4.957990 6.931411 2.533727 5.181280 36 H 4.822381 3.916869 5.456257 3.126059 5.120313 37 H 3.893482 4.630869 7.088349 3.855177 5.911135 38 H 5.144958 4.566564 6.340470 0.976651 2.465481 39 H 6.427109 4.495236 4.501500 2.331853 3.832417 40 H 6.973160 2.577306 2.611603 5.841860 5.044636 41 H 8.347285 5.199719 2.601035 4.762155 5.368714 42 H 5.781115 3.094379 5.749210 4.832955 2.128619 43 H 2.449354 6.825218 11.106877 6.073344 6.613650 44 H 7.958060 6.127122 6.627615 4.578427 3.128764 45 H 4.435178 8.713841 12.651425 6.959208 8.009378 46 H 4.893492 7.393853 10.047834 3.847222 5.988112 47 H 6.780615 10.862506 14.484501 8.413436 9.693091 48 H 7.109496 9.857003 12.293002 6.111589 8.124972 6 7 8 9 10 6 N 0.000000 7 N 5.117259 0.000000 8 N 6.985568 2.255300 0.000000 9 N 7.603008 10.710024 12.826188 0.000000 10 C 3.191385 2.945081 4.383164 10.308556 0.000000 11 C 2.483722 4.438949 5.825919 10.025457 1.556548 12 C 3.572445 2.419651 3.596792 10.386266 1.549796 13 C 4.631543 3.311435 4.126002 11.733803 1.531781 14 C 3.005290 5.365030 6.865298 10.069494 2.546800 15 C 1.297597 4.891337 6.464366 8.861670 2.529222 16 C 5.501218 4.152576 4.298474 12.859320 2.570147 17 C 5.440898 3.591817 4.417896 12.085274 2.544955 18 C 1.375836 5.982771 7.794083 6.859194 4.382550 19 C 6.832325 5.042367 4.745365 14.146980 3.860725 20 C 6.783244 4.579115 4.853173 13.434520 3.840058 21 C 6.065921 2.199277 1.324150 12.362002 3.507350 22 C 2.314975 6.420928 7.943363 7.767972 4.753122 23 C 7.360894 5.196015 4.986915 14.384489 4.326826 24 C 2.449015 6.709765 8.678940 5.391734 5.485061 25 C 6.431151 1.323528 1.353624 11.833995 4.039404 26 C 3.734810 7.910109 9.799651 4.832235 6.781905 27 C 2.828074 6.496676 8.632943 4.832436 5.530974 28 C 4.870239 8.772299 10.743651 3.509833 7.876990 29 C 4.212185 7.516936 9.686897 3.509831 6.824589 30 C 5.063535 8.599063 10.694643 2.592084 7.898143 31 C 6.457914 9.733812 11.846761 1.163544 9.214399 32 H 3.327943 4.925376 5.933725 10.930032 2.141517 33 H 2.999991 2.717623 4.209001 9.419783 2.165626 34 H 4.023541 3.298859 3.917513 11.049650 2.202774 35 H 2.764488 5.292395 7.051491 9.268908 2.819158 36 H 4.039536 5.460271 6.747595 11.021679 2.763194 37 H 3.252012 6.374522 7.830232 10.137538 3.497064 38 H 3.752561 1.945063 4.033499 9.616020 1.929757 39 H 5.199207 3.495485 4.751138 11.358104 2.709282 40 H 7.576734 5.867574 5.275059 15.005676 4.724236 41 H 7.518899 5.168298 5.456317 13.820833 4.711610 42 H 6.403667 3.227065 2.154215 12.974421 3.908372 43 H 3.358867 7.255804 8.682847 7.738125 5.766210 44 H 7.142482 2.102568 2.149697 12.021015 4.873414 45 H 4.093916 8.330755 10.071909 5.636190 7.082126 46 H 2.452404 5.729266 7.918532 5.653348 4.739181 47 H 5.837001 9.733475 11.646470 3.491129 8.862298 48 H 4.845968 7.645880 9.865113 3.491062 7.149358 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520793 2.520282 0.000000 14 C 1.529713 3.905708 3.060761 0.000000 15 C 1.502818 2.892241 3.854950 2.489409 0.000000 16 C 3.162891 3.070303 1.395404 3.827309 4.486855 17 C 3.561094 3.635189 1.395888 3.611514 4.890692 18 C 3.665201 4.404565 5.861332 4.277681 2.217234 19 C 4.445652 4.370776 2.449864 4.851210 5.829262 20 C 4.740914 4.791947 2.440274 4.675103 6.152066 21 C 4.803881 2.523855 3.402187 5.991623 5.401277 22 C 3.912913 4.504048 6.154575 4.781122 2.437224 23 C 5.074386 5.062533 2.795182 5.183251 6.522173 24 C 4.924596 5.528388 6.982790 5.318043 3.578056 25 C 5.570264 3.465740 4.006580 6.469774 6.135907 26 C 6.154009 6.680771 8.288421 6.583154 4.722125 27 C 5.200800 5.764196 6.971639 5.365747 4.115866 28 C 7.344294 7.807717 9.382834 7.655806 5.970291 29 C 6.562418 7.036406 8.237105 6.632458 5.501382 30 C 7.522430 7.965453 9.363150 7.679885 6.298551 31 C 8.895586 9.288224 10.656936 8.982944 7.708735 32 H 1.094772 2.806407 2.638829 2.154706 2.114095 33 H 2.845064 1.092469 3.455603 4.188158 2.618106 34 H 2.745516 1.088790 2.860909 4.219363 3.077396 35 H 2.164019 4.187899 3.522063 1.090998 2.739963 36 H 2.169371 4.235403 2.686576 1.093192 3.442218 37 H 2.165079 4.704693 4.007845 1.093086 2.733383 38 H 3.225357 2.418293 2.703005 3.786248 3.728864 39 H 3.746298 3.881238 2.131196 3.615216 4.907568 40 H 5.161660 5.049980 3.426969 5.635878 6.479565 41 H 5.624143 5.704412 3.426537 5.380064 7.007161 42 H 4.969632 2.862383 3.711715 6.238505 5.568658 43 H 4.949646 5.364374 7.153397 5.830693 3.498193 44 H 6.419482 4.448489 4.798631 7.183240 6.978313 45 H 6.339672 6.867371 8.570079 6.883526 4.849152 46 H 4.547170 5.149663 6.111843 4.615900 3.709165 47 H 8.285594 8.719492 10.374906 8.627795 6.868247 48 H 7.027722 7.464178 8.476831 6.967816 6.135489 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620639 6.751770 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762043 1.392013 8.096788 2.428526 0.000000 21 C 3.440342 4.090177 6.840864 4.147684 4.709676 22 C 6.648729 7.243262 1.373378 8.011602 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709848 1.467735 9.232583 9.085668 25 C 4.603374 4.080342 7.279772 5.198610 4.728396 26 C 9.106829 9.076645 2.508192 10.473589 10.449511 27 C 8.053833 7.461041 2.478591 9.350856 8.835712 28 C 10.293237 10.057256 3.777471 11.649738 11.440148 29 C 9.370155 8.619758 3.758572 10.646906 9.980083 30 C 10.414497 9.856384 4.267150 11.731827 11.230961 31 C 11.754100 11.065235 5.695664 13.054489 12.426874 32 H 2.755098 3.857372 4.315328 3.989275 4.830692 33 H 4.123354 4.468653 3.613372 5.446781 5.718555 34 H 2.909060 4.160992 4.714514 4.188933 5.155742 35 H 4.550443 3.809546 4.075336 5.572109 4.968404 36 H 3.361538 2.986923 5.339843 4.148410 3.837470 37 H 4.552369 4.617148 4.323411 5.521529 5.573077 38 H 3.982399 2.865929 4.858588 5.029576 4.178412 39 H 3.355177 1.084344 6.524447 3.870433 2.149154 40 H 2.154283 3.869952 8.651744 1.083858 3.414817 41 H 3.846559 2.167045 8.857439 3.404513 1.084608 42 H 3.348587 4.590941 7.110570 3.981120 5.089833 43 H 7.567561 8.279108 2.219712 8.922203 9.548591 44 H 5.484138 4.605306 7.995027 5.958843 5.139724 45 H 9.245922 9.484264 2.740927 10.618175 10.833795 46 H 7.275084 6.488353 2.666107 8.525887 7.851139 47 H 11.234543 11.094386 4.655269 12.600882 12.476663 48 H 9.697497 8.689226 4.628206 10.915655 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854395 0.000000 23 C 4.711892 8.835278 0.000000 24 C 7.860946 2.536323 9.745510 0.000000 25 C 2.089868 7.649830 5.229782 8.000727 0.000000 26 C 8.956973 3.029838 11.059242 1.403627 9.169872 27 C 7.984297 3.768233 9.670133 1.403630 7.769456 28 C 10.004179 4.411478 12.148410 2.425153 10.005276 29 C 9.140268 4.951306 10.892675 2.426029 8.734078 30 C 10.089644 5.212504 12.076070 2.799650 9.809729 31 C 11.325073 6.617341 13.335415 4.228190 10.895702 32 H 4.797989 4.233725 4.857409 5.688928 5.924696 33 H 3.247193 3.775435 6.101287 4.632181 3.889983 34 H 2.645731 4.498257 5.139473 5.982738 4.132621 35 H 6.304925 4.871689 5.719009 4.864292 6.452174 36 H 5.961835 5.803173 4.322738 6.375334 6.415591 37 H 6.876250 4.697687 5.948855 5.370236 7.496909 38 H 3.670960 5.579683 5.075822 5.536908 3.128991 39 H 4.553962 7.206634 3.374994 7.310125 4.102658 40 H 4.638250 8.531020 2.164101 9.965678 5.933396 41 H 5.519525 9.390189 2.146744 9.746179 5.203537 42 H 1.080768 6.923105 4.803464 8.248627 3.149764 43 H 7.584814 1.081203 9.808191 2.945845 8.443504 44 H 3.135220 8.478604 5.778399 8.579184 1.081219 45 H 9.135692 2.738506 11.322701 2.164575 9.573066 46 H 7.326444 4.029119 8.748950 2.148171 7.002423 47 H 10.886913 5.076503 13.148639 3.409850 10.947471 48 H 9.442776 5.892876 11.027646 3.411087 8.807816 26 27 28 29 30 26 C 0.000000 27 C 2.417994 0.000000 28 C 1.385725 2.792202 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810292 6.134500 8.076439 7.512862 8.386325 33 H 5.732464 4.912547 6.826583 6.151857 7.009453 34 H 7.025640 6.429383 8.245582 7.742301 8.564343 35 H 6.188051 4.660901 7.125921 5.841551 6.979947 36 H 7.661241 6.340422 8.715638 7.574476 8.680466 37 H 6.510338 5.573514 7.606824 6.817773 7.743572 38 H 6.875123 5.164618 7.722422 6.240724 7.449139 39 H 8.704187 6.881849 9.575595 7.946616 9.241721 40 H 11.150190 10.190979 12.375738 11.515077 12.545965 41 H 11.133126 9.364066 12.047975 10.426520 11.729424 42 H 9.280009 8.532315 10.409126 9.746216 10.623631 43 H 2.927460 4.311198 4.259350 5.312278 5.292584 44 H 9.751003 8.197564 10.478124 9.043714 10.156627 45 H 1.085277 3.406937 2.133532 3.878281 3.390351 46 H 3.396499 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877401 1.085227 3.413108 2.159984 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324380 3.300735 0.000000 34 H 9.927325 2.577937 1.778456 0.000000 35 H 8.219181 3.061659 4.289990 4.727912 0.000000 36 H 9.955369 2.501111 4.743222 4.519871 1.775655 37 H 9.049400 2.483804 4.906071 4.855781 1.774295 38 H 8.614389 4.033245 2.566967 3.473978 3.487203 39 H 10.381473 4.310817 4.507698 4.621121 3.491349 40 H 13.895623 4.521078 6.125969 4.662366 6.452067 41 H 12.859527 5.809005 6.569862 6.159158 5.525953 42 H 11.906870 4.727138 3.640899 2.544182 6.712114 43 H 6.626593 5.172264 4.590850 5.263734 5.934413 44 H 11.148290 6.857780 4.779964 5.184239 7.047451 45 H 4.583061 6.842591 5.943760 7.048330 6.647959 46 H 4.597579 5.563228 4.414645 5.917268 3.817475 47 H 2.673750 8.957181 7.721318 9.091404 8.142070 48 H 2.673390 8.041712 6.638707 8.268552 6.066415 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983702 4.822040 0.000000 39 H 3.134759 4.672899 2.394298 0.000000 40 H 4.960359 6.180200 6.006819 4.954214 0.000000 41 H 4.505694 6.274834 4.731284 2.501030 4.303223 42 H 6.195794 7.016224 4.496610 5.224547 4.234968 43 H 6.849168 5.674822 6.556648 8.261316 9.376373 44 H 7.091801 8.242652 3.647718 4.459261 6.724911 45 H 7.970278 6.712432 7.409631 9.223310 11.207305 46 H 5.513753 4.974070 4.243920 5.854392 9.416683 47 H 9.700548 8.515491 8.757863 10.637956 13.290577 48 H 7.821953 7.237260 6.325838 7.910761 11.840356 41 42 43 44 45 41 H 0.000000 42 H 5.989419 0.000000 43 H 10.433079 7.587741 0.000000 44 H 5.408650 4.166923 9.274796 0.000000 45 H 11.589747 9.338253 2.281043 10.236562 0.000000 46 H 8.334825 7.937065 4.777711 7.402012 4.298911 47 H 13.105110 11.247276 4.716002 11.429481 2.459394 48 H 10.352016 10.137779 6.332135 8.997159 4.963568 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1346855509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0804286508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000001 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1603 1400. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000925 -0.000001646 -0.000001887 2 9 0.000000683 -0.000001282 0.000001001 3 9 -0.000000551 0.000000860 0.000002822 4 8 -0.000000279 0.000000632 0.000000367 5 7 0.000000673 -0.000000822 0.000002457 6 7 0.000000579 0.000000200 -0.000001446 7 7 -0.000000092 0.000000087 0.000002288 8 7 0.000000400 -0.000000670 0.000003826 9 7 -0.000000842 0.000001278 -0.000003513 10 6 0.000000275 -0.000000280 0.000000801 11 6 -0.000000045 0.000000303 -0.000000652 12 6 0.000000659 -0.000000500 0.000001326 13 6 -0.000000285 0.000000380 0.000000615 14 6 -0.000000359 0.000000156 -0.000001516 15 6 0.000000422 -0.000000954 -0.000000247 16 6 -0.000000313 -0.000000494 0.000001829 17 6 -0.000000967 0.000001048 0.000001351 18 6 -0.000000160 -0.000001102 -0.000002183 19 6 0.000000567 -0.000000187 0.000002254 20 6 -0.000001192 0.000001312 0.000002227 21 6 0.000000526 -0.000000903 0.000003198 22 6 0.000001432 -0.000001525 -0.000001661 23 6 -0.000000570 0.000000827 0.000001661 24 6 0.000000598 -0.000000127 -0.000002027 25 6 -0.000000659 0.000000538 0.000004387 26 6 0.000000966 -0.000000770 -0.000002715 27 6 -0.000000464 0.000000814 -0.000002675 28 6 0.000000125 -0.000000578 -0.000002638 29 6 -0.000000805 0.000000909 -0.000002063 30 6 -0.000000219 0.000000671 -0.000003272 31 6 -0.000000772 0.000000828 -0.000002941 32 1 0.000000675 -0.000000734 -0.000000624 33 1 0.000000497 -0.000000730 0.000000918 34 1 0.000000933 -0.000001529 0.000001021 35 1 -0.000000651 0.000001152 -0.000001317 36 1 -0.000000533 0.000000906 -0.000000824 37 1 -0.000000314 0.000000469 -0.000002030 38 1 -0.000000671 0.000000966 0.000001354 39 1 -0.000001111 0.000001556 0.000001470 40 1 0.000000377 -0.000000714 0.000002024 41 1 -0.000001536 0.000002011 0.000002235 42 1 0.000000987 -0.000001336 0.000003136 43 1 0.000001663 -0.000002097 -0.000002295 44 1 -0.000000496 0.000000640 0.000004207 45 1 0.000001042 -0.000001467 -0.000003128 46 1 -0.000000555 0.000000944 -0.000001390 47 1 0.000000660 -0.000000761 -0.000003579 48 1 -0.000001221 0.000001719 -0.000002152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004387 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000130 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= 5.23D-11 DEPred=-2.61D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00203 0.00238 0.00321 0.00392 0.00613 Eigenvalues --- 0.00643 0.01034 0.01292 0.01505 0.01567 Eigenvalues --- 0.01816 0.01899 0.01952 0.02050 0.02066 Eigenvalues --- 0.02123 0.02130 0.02163 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02352 0.02454 Eigenvalues --- 0.02491 0.02512 0.02744 0.03630 0.04059 Eigenvalues --- 0.04932 0.05141 0.05425 0.05618 0.05671 Eigenvalues --- 0.05682 0.05964 0.06667 0.06764 0.07108 Eigenvalues --- 0.07810 0.08757 0.08930 0.09262 0.12739 Eigenvalues --- 0.13998 0.14832 0.15692 0.15962 0.15985 Eigenvalues --- 0.16001 0.16005 0.16013 0.16013 0.16035 Eigenvalues --- 0.16064 0.16079 0.16153 0.16398 0.17292 Eigenvalues --- 0.18021 0.19771 0.21088 0.22102 0.22336 Eigenvalues --- 0.22543 0.22822 0.23247 0.23843 0.24226 Eigenvalues --- 0.24695 0.24724 0.24992 0.25035 0.25323 Eigenvalues --- 0.25437 0.25899 0.26131 0.26491 0.27938 Eigenvalues --- 0.28700 0.29445 0.30963 0.32281 0.32797 Eigenvalues --- 0.33243 0.33875 0.34204 0.34458 0.34480 Eigenvalues --- 0.34619 0.34710 0.34811 0.35145 0.35341 Eigenvalues --- 0.35371 0.35432 0.35493 0.35558 0.35646 Eigenvalues --- 0.35704 0.35929 0.36095 0.36270 0.36315 Eigenvalues --- 0.37594 0.41185 0.42070 0.42288 0.42524 Eigenvalues --- 0.43455 0.45030 0.45529 0.45783 0.46284 Eigenvalues --- 0.46596 0.46959 0.47356 0.47555 0.47804 Eigenvalues --- 0.49516 0.49743 0.49795 0.51031 0.52708 Eigenvalues --- 0.53365 0.54101 0.55482 0.57066 0.61806 Eigenvalues --- 0.63562 0.67417 1.26237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.57603566D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02774361D-03 Quartic linear search produced a step of -0.83712. Iteration 1 RMS(Cart)= 0.00005265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.861007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632367 2.627218 2 9 0 -3.562715 -1.019392 1.751026 3 9 0 -6.953506 -0.906462 -1.481389 4 8 0 -0.769919 0.276131 -1.203120 5 7 0 -2.139455 1.986225 0.764319 6 7 0 1.556497 -1.068165 0.257566 7 7 0 -1.855724 2.696815 -0.348937 8 7 0 -3.727023 3.486206 0.631615 9 7 0 8.614130 0.926844 -1.746305 10 6 0 -1.497960 -0.215959 -0.101466 11 6 0 -0.872970 -1.582249 0.305327 12 6 0 -1.382473 0.793794 1.068546 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536016 -0.888553 15 6 0 0.489481 -1.405530 0.914392 16 6 0 -3.934363 -0.804113 0.467462 17 6 0 -3.417753 -0.207619 -1.772131 18 6 0 2.656133 -0.963915 1.077845 19 6 0 -5.274464 -0.974717 0.158353 20 6 0 -4.752259 -0.367603 -2.134344 21 6 0 -3.261644 2.458893 1.325460 22 6 0 2.412123 -1.233179 2.402277 23 6 0 -5.660248 -0.748765 -1.156406 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836589 3.584768 -0.383130 26 6 0 5.139768 -0.644751 1.221758 27 6 0 3.983329 -0.109718 -0.833259 28 6 0 6.342745 -0.258780 0.652453 29 6 0 5.180909 0.277411 -1.414438 30 6 0 6.368264 0.205825 -0.671542 31 6 0 7.606039 0.603033 -1.263878 32 1 0 -1.530801 -2.008694 1.069479 33 1 0 -0.332059 1.063932 1.199492 34 1 0 -1.766362 0.383441 2.001125 35 1 0 -0.133942 -2.135058 -1.652022 36 1 0 -1.794042 -2.674791 -1.326895 37 1 0 -0.424293 -3.510974 -0.570043 38 1 0 -0.985780 1.225716 -1.277563 39 1 0 -2.686395 0.084270 -2.517596 40 1 0 -5.988678 -1.270785 0.917952 41 1 0 -5.088638 -0.201821 -3.152057 42 1 0 -3.687840 2.036032 2.224129 43 1 0 3.095437 -1.208798 3.239826 44 1 0 -2.900931 4.328220 -1.165545 45 1 0 5.137315 -1.016732 2.241292 46 1 0 3.057957 -0.056543 -1.396694 47 1 0 7.264296 -0.319340 1.222359 48 1 0 5.204644 0.636836 -2.438259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455012 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545417 4.266741 6.301802 0.000000 5 N 4.998339 3.468860 6.048631 2.944633 0.000000 6 N 2.562168 5.332836 8.687363 3.058259 4.821427 7 N 5.869592 4.597157 6.344560 2.787169 1.350844 8 N 7.094653 4.645481 5.845555 4.734480 2.188133 9 N 9.345173 12.817750 15.677451 9.422253 11.093471 10 C 3.815707 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593708 2.916656 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109470 6.391006 2.829871 4.997078 15 C 1.749151 4.155641 7.834979 2.982940 4.293929 16 C 5.235164 1.353516 3.594958 3.737844 3.331036 17 C 6.233380 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255423 9.944754 4.298645 5.639085 19 C 6.554954 2.338523 2.347892 4.869204 4.354612 20 C 7.394580 4.115331 2.358433 4.140121 4.557356 21 C 5.884146 3.517132 5.730085 4.167357 1.340747 22 C 1.712500 6.014027 10.144192 5.040070 5.810708 23 C 7.506171 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624113 11.079010 5.079911 6.604499 25 C 7.016479 5.126419 6.190826 3.986300 2.087577 26 C 4.702662 8.726609 12.394466 6.453872 7.753604 27 C 4.966884 8.028002 10.984956 4.783205 6.665862 28 C 6.077045 9.995175 13.481953 7.370161 8.774980 29 C 6.285576 9.388974 12.192214 5.954579 7.826542 30 C 6.759459 10.295355 13.392632 7.158294 8.809813 31 C 8.183990 11.681737 14.639203 8.382555 10.049948 32 H 2.797389 2.360487 6.093240 3.311205 4.052525 33 H 3.241224 3.883499 7.410340 2.566105 2.075254 34 H 3.293690 2.292897 6.379516 3.357321 2.058593 35 H 4.400842 4.958017 6.931452 2.533735 5.181289 36 H 4.822376 3.916906 5.456275 3.126034 5.120308 37 H 3.893466 4.630879 7.088347 3.855180 5.911133 38 H 5.144988 4.566559 6.340464 0.976652 2.465486 39 H 6.427115 4.495236 4.501501 2.331853 3.832433 40 H 6.973148 2.577306 2.611601 5.841861 5.044624 41 H 8.347284 5.199720 2.601035 4.762156 5.368727 42 H 5.781111 3.094366 5.749236 4.832965 2.128620 43 H 2.449356 6.825202 11.106869 6.073365 6.613652 44 H 7.958087 6.127096 6.627596 4.578433 3.128764 45 H 4.435178 8.713834 12.651422 6.959231 8.009406 46 H 4.893489 7.393817 10.047833 3.847178 5.987986 47 H 6.780615 10.862492 14.484505 8.413450 9.693089 48 H 7.109493 9.856966 12.293006 6.111553 8.124847 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985542 2.255300 0.000000 9 N 7.603008 10.709962 12.826102 0.000000 10 C 3.191373 2.945079 4.383168 10.308532 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572412 2.419651 3.596791 10.386200 1.549796 13 C 4.631538 3.311426 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865305 10.069518 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529222 16 C 5.501211 4.152558 4.298461 12.859301 2.570148 17 C 5.440898 3.591817 4.417916 12.085275 2.544956 18 C 1.375836 5.982767 7.794060 6.859192 4.382544 19 C 6.832320 5.042347 4.745354 14.146967 3.860726 20 C 6.783246 4.579110 4.853193 13.434527 3.840059 21 C 6.065890 2.199277 1.324150 12.361914 3.507354 22 C 2.314976 6.420946 7.943359 7.767968 4.753126 23 C 7.360893 5.196002 4.986919 14.384489 4.326827 24 C 2.449016 6.709744 8.678901 5.391732 5.485049 25 C 6.431134 1.323528 1.353623 11.833924 4.039404 26 C 3.734806 7.910124 9.799646 4.832235 6.781903 27 C 2.828079 6.496594 8.632848 4.832435 5.530943 28 C 4.870237 8.772298 10.743630 3.509833 7.876984 29 C 4.212189 7.516849 9.686793 3.509829 6.824559 30 C 5.063536 8.599017 10.694575 2.592083 7.898124 31 C 6.457914 9.733756 11.846683 1.163544 9.214377 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999951 2.717626 4.208999 9.419703 2.165626 34 H 4.023500 3.298860 3.917513 11.049575 2.202773 35 H 2.764484 5.292406 7.051514 9.268920 2.819169 36 H 4.039539 5.460252 6.747597 11.021693 2.763186 37 H 3.252043 6.374522 7.830232 10.137599 3.497063 38 H 3.752557 1.945066 4.033509 9.615992 1.929756 39 H 5.199209 3.495496 4.751169 11.358111 2.709281 40 H 7.576729 5.867551 5.275039 15.005660 4.724238 41 H 7.518903 5.168298 5.456346 13.820849 4.711611 42 H 6.403631 3.227065 2.154215 12.974325 3.908380 43 H 3.358867 7.255827 8.682845 7.738116 5.766216 44 H 7.142470 2.102567 2.149697 12.020951 4.873413 45 H 4.093907 8.330805 10.071942 5.636192 7.082134 46 H 2.452415 5.729140 7.918401 5.653347 4.739136 47 H 5.836997 9.733495 11.646470 3.491130 8.862298 48 H 4.845975 7.645755 9.864974 3.491060 7.149318 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404539 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803879 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504044 6.154576 4.781118 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528348 6.982784 5.318053 3.578056 25 C 5.570263 3.465740 4.006575 6.469777 6.135909 26 C 6.154005 6.680757 8.288422 6.583144 4.722122 27 C 5.200805 5.764115 6.971623 5.365787 4.115870 28 C 7.344291 7.807690 9.382832 7.655804 5.970289 29 C 6.562422 7.036323 8.237088 6.632497 5.501385 30 C 7.522430 7.965396 9.363140 7.679905 6.298551 31 C 8.895587 9.288161 10.656924 8.982966 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188153 2.618101 34 H 2.745508 1.088790 2.860913 4.219360 3.077374 35 H 2.164018 4.187899 3.522091 1.090998 2.739954 36 H 2.169371 4.235400 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733391 38 H 3.225357 2.418295 2.703001 3.786244 3.728876 39 H 3.746290 3.881245 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969633 2.862384 3.711731 6.238517 5.568642 43 H 4.949647 5.364374 7.153398 5.830688 3.498193 44 H 6.419480 4.448488 4.798622 7.183241 6.978318 45 H 6.339661 6.867385 8.570084 6.883494 4.849144 46 H 4.547180 5.149554 6.111818 4.615965 3.709172 47 H 8.285589 8.719480 10.374908 8.627783 6.868244 48 H 7.027730 7.464075 8.476809 6.967873 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090199 6.840833 4.147681 4.709699 22 C 6.648721 7.243267 1.373378 8.011592 8.523997 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603356 4.080352 7.279763 5.198590 4.728401 26 C 9.106822 9.076653 2.508191 10.473583 10.449519 27 C 8.053813 7.461038 2.478592 9.350842 8.835714 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370135 8.619756 3.758572 10.646892 9.980087 30 C 10.414481 9.856387 4.267149 11.731816 11.230968 31 C 11.754083 11.065237 5.695662 13.054478 12.426882 32 H 2.755095 3.857358 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613344 5.446781 5.718559 34 H 2.909061 4.160999 4.714474 4.188936 5.155750 35 H 4.550475 3.809576 4.075324 5.572146 4.968439 36 H 3.361566 2.986907 5.339843 4.148439 3.837465 37 H 4.552373 4.617139 4.323433 5.521532 5.573070 38 H 3.982393 2.865927 4.858596 5.029569 4.178409 39 H 3.355178 1.084344 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590971 7.110530 3.981132 5.089866 43 H 7.567553 8.279114 2.219712 8.922192 9.548594 44 H 5.484116 4.605311 7.995026 5.958817 5.139722 45 H 9.245919 9.484273 2.740925 10.618170 10.833801 46 H 7.275059 6.488344 2.666108 8.525870 7.851138 47 H 11.234537 11.094396 4.655269 12.600878 12.476674 48 H 9.697473 8.689221 4.628206 10.915639 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854382 0.000000 23 C 4.711904 8.835274 0.000000 24 C 7.860899 2.536322 9.745508 0.000000 25 C 2.089868 7.649842 5.229772 8.000702 0.000000 26 C 8.956957 3.029839 11.059242 1.403628 9.169884 27 C 7.984201 3.768229 9.670129 1.403630 7.769371 28 C 10.004147 4.411477 12.148411 2.425153 10.005272 29 C 9.140164 4.951301 10.892673 2.426028 8.733985 30 C 10.089572 5.212500 12.076069 2.799649 9.809677 31 C 11.324991 6.617336 13.335415 4.228188 10.895639 32 H 4.797987 4.233725 4.857399 5.688929 5.924692 33 H 3.247191 3.775440 6.101289 4.632133 3.889984 34 H 2.645731 4.498235 5.139480 5.982687 4.132621 35 H 6.304943 4.871671 5.719048 4.864288 6.452193 36 H 5.961842 5.803171 4.322753 6.375338 6.415581 37 H 6.876249 4.697691 5.948853 5.370272 7.496910 38 H 3.670969 5.579707 5.075816 5.536906 3.128998 39 H 4.553991 7.206644 3.374994 7.310132 4.102681 40 H 4.638241 8.531007 2.164101 9.965666 5.933369 41 H 5.519554 9.390194 2.146743 9.746189 5.203550 42 H 1.080768 6.923079 4.803489 8.248571 3.149764 43 H 7.584802 1.081203 9.808186 2.945842 8.443519 44 H 3.135220 8.478623 5.778382 8.579167 1.081219 45 H 9.135712 2.738510 11.322700 2.164574 9.573116 46 H 7.326316 4.029114 8.748944 2.148171 7.002295 47 H 10.886901 5.076504 13.148642 3.409850 10.947490 48 H 9.442642 5.892870 11.027643 3.411086 8.807683 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732451 4.912444 6.826553 6.151753 7.009383 34 H 7.025612 6.429299 8.245542 7.742215 8.564276 35 H 6.188024 4.660933 7.125903 5.841583 6.979954 36 H 7.661228 6.340449 8.715631 7.574503 8.680476 37 H 6.510343 5.573595 7.606844 6.817856 7.743625 38 H 6.875143 5.164575 7.722433 6.240679 7.449121 39 H 8.704199 6.881850 9.575608 7.946619 9.241729 40 H 11.150181 10.190964 12.375727 11.515061 12.545951 41 H 11.133137 9.364075 12.047990 10.426533 11.729439 42 H 9.279979 8.532216 10.409081 9.746109 10.623549 43 H 2.927463 4.311189 4.259348 5.312268 5.292576 44 H 9.751026 8.197484 10.478131 9.043624 10.156582 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324304 3.300745 0.000000 34 H 9.927254 2.577938 1.778457 0.000000 35 H 8.219191 3.061658 4.289979 4.727909 0.000000 36 H 9.955382 2.501118 4.743213 4.519875 1.775655 37 H 9.049459 2.483795 4.906071 4.855772 1.774296 38 H 8.614365 4.033245 2.566968 3.473980 3.487212 39 H 10.381480 4.310801 4.507702 4.621127 3.491369 40 H 13.895607 4.521077 6.125969 4.662369 6.452106 41 H 12.859543 5.808990 6.569867 6.159167 5.525986 42 H 11.906779 4.727139 3.640896 2.544183 6.712133 43 H 6.626584 5.172264 4.590860 5.263714 5.934393 44 H 11.148234 6.857774 4.779966 5.184239 7.047472 45 H 4.583062 6.842581 5.943784 7.048327 6.647910 46 H 4.597579 5.563237 4.414506 5.917163 3.817543 47 H 2.673750 8.957177 7.721307 9.091378 8.142040 48 H 2.673390 8.041721 6.638578 8.268449 6.066470 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983676 4.822041 0.000000 39 H 3.134722 4.672884 2.394300 0.000000 40 H 4.960397 6.180206 6.006812 4.954214 0.000000 41 H 4.505681 6.274823 4.731282 2.501032 4.303223 42 H 6.195813 7.016225 4.496620 5.224579 4.234972 43 H 6.849167 5.674824 6.556676 8.261327 9.376358 44 H 7.091784 8.242653 3.647723 4.459280 6.724879 45 H 7.970247 6.712402 7.409670 9.223322 11.207296 46 H 5.513800 4.974185 4.243842 5.854386 9.416665 47 H 9.700532 8.515494 8.757886 10.637971 13.290569 48 H 7.821995 7.237368 6.325768 7.910760 11.840338 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433085 7.587714 0.000000 44 H 5.408657 4.166922 9.274820 0.000000 45 H 11.589755 9.338256 2.281058 10.236623 0.000000 46 H 8.334832 7.936940 4.777700 7.401887 4.298911 47 H 13.105125 11.247249 4.716004 11.429512 2.459396 48 H 10.352029 10.137647 6.332122 8.997025 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357612496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815043182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-23297.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3342 2802. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001229 -0.000001709 -0.000001431 2 9 0.000000837 -0.000001220 0.000001055 3 9 -0.000000665 0.000000877 0.000002726 4 8 -0.000000561 0.000000764 0.000000516 5 7 0.000000433 -0.000000589 0.000002362 6 7 0.000000118 -0.000000166 -0.000001386 7 7 -0.000000219 0.000000216 0.000002655 8 7 0.000000247 -0.000000454 0.000004049 9 7 -0.000000837 0.000001246 -0.000003435 10 6 0.000000018 0.000000035 0.000000668 11 6 0.000000205 -0.000000254 -0.000000605 12 6 0.000000518 -0.000000738 0.000001220 13 6 -0.000000143 0.000000260 0.000001100 14 6 -0.000000382 0.000000573 -0.000001276 15 6 0.000000465 -0.000000608 -0.000001128 16 6 0.000000205 -0.000000405 0.000001446 17 6 -0.000000889 0.000001144 0.000001438 18 6 0.000000531 -0.000000647 -0.000001890 19 6 0.000000067 -0.000000190 0.000001874 20 6 -0.000001000 0.000001327 0.000002059 21 6 0.000000583 -0.000000925 0.000003189 22 6 0.000001197 -0.000001645 -0.000001927 23 6 -0.000000515 0.000000705 0.000002160 24 6 0.000000275 -0.000000313 -0.000002222 25 6 -0.000000219 0.000000213 0.000003807 26 6 0.000000569 -0.000000720 -0.000002812 27 6 -0.000000406 0.000000546 -0.000001955 28 6 0.000000303 -0.000000416 -0.000003055 29 6 -0.000000726 0.000000984 -0.000002250 30 6 -0.000000320 0.000000523 -0.000002871 31 6 -0.000000509 0.000000945 -0.000003215 32 1 0.000000547 -0.000000739 -0.000000576 33 1 0.000000550 -0.000000819 0.000000887 34 1 0.000000937 -0.000001366 0.000001119 35 1 -0.000000763 0.000001091 -0.000001331 36 1 -0.000000592 0.000000825 -0.000000887 37 1 -0.000000203 0.000000370 -0.000002097 38 1 -0.000000600 0.000000822 0.000001326 39 1 -0.000001172 0.000001611 0.000001368 40 1 0.000000468 -0.000000700 0.000002033 41 1 -0.000001481 0.000002007 0.000002313 42 1 0.000001018 -0.000001530 0.000003139 43 1 0.000001579 -0.000002123 -0.000002242 44 1 -0.000000597 0.000000716 0.000004268 45 1 0.000001079 -0.000001430 -0.000003082 46 1 -0.000000638 0.000000961 -0.000001450 47 1 0.000000610 -0.000000733 -0.000003620 48 1 -0.000001153 0.000001677 -0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000019 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= -7.05D-11 DEPred=-3.86D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00203 0.00216 0.00340 0.00399 0.00602 Eigenvalues --- 0.00643 0.01033 0.01290 0.01507 0.01568 Eigenvalues --- 0.01817 0.01899 0.01951 0.02047 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02175 0.02178 Eigenvalues --- 0.02187 0.02197 0.02199 0.02223 0.02234 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02488 0.02513 0.02742 0.03623 0.04065 Eigenvalues --- 0.04930 0.05162 0.05422 0.05619 0.05671 Eigenvalues --- 0.05683 0.05958 0.06664 0.06756 0.07114 Eigenvalues --- 0.07808 0.08776 0.08907 0.09261 0.12778 Eigenvalues --- 0.14034 0.14861 0.15687 0.15961 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16032 Eigenvalues --- 0.16047 0.16080 0.16150 0.16407 0.17289 Eigenvalues --- 0.18026 0.19785 0.21064 0.22103 0.22323 Eigenvalues --- 0.22538 0.22829 0.23292 0.23865 0.24218 Eigenvalues --- 0.24682 0.24758 0.24990 0.25032 0.25302 Eigenvalues --- 0.25462 0.25894 0.26136 0.26477 0.27926 Eigenvalues --- 0.28732 0.29392 0.30954 0.32288 0.32702 Eigenvalues --- 0.33280 0.33854 0.34212 0.34458 0.34472 Eigenvalues --- 0.34620 0.34694 0.34803 0.35109 0.35340 Eigenvalues --- 0.35371 0.35431 0.35490 0.35559 0.35631 Eigenvalues --- 0.35677 0.35918 0.36094 0.36262 0.36309 Eigenvalues --- 0.37527 0.41183 0.42118 0.42277 0.42505 Eigenvalues --- 0.43444 0.44940 0.45523 0.45805 0.46290 Eigenvalues --- 0.46594 0.46944 0.47371 0.47515 0.47800 Eigenvalues --- 0.49521 0.49682 0.49736 0.51000 0.52700 Eigenvalues --- 0.53371 0.54069 0.55594 0.57095 0.61850 Eigenvalues --- 0.63485 0.67311 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.14986036D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02543674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 0.00000 0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.714629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632361 2.627220 2 9 0 -3.562719 -1.019402 1.751023 3 9 0 -6.953502 -0.906466 -1.481401 4 8 0 -0.769918 0.276139 -1.203112 5 7 0 -2.139462 1.986225 0.764326 6 7 0 1.556499 -1.068162 0.257567 7 7 0 -1.855726 2.696820 -0.348925 8 7 0 -3.727034 3.486203 0.631616 9 7 0 8.614133 0.926828 -1.746315 10 6 0 -1.497961 -0.215955 -0.101461 11 6 0 -0.872969 -1.582245 0.305329 12 6 0 -1.382480 0.793795 1.068554 13 6 0 -2.971773 -0.418660 -0.466349 14 6 0 -0.802240 -2.536010 -0.888552 15 6 0 0.489482 -1.405525 0.914393 16 6 0 -3.934363 -0.804118 0.467458 17 6 0 -3.417750 -0.207612 -1.772131 18 6 0 2.656135 -0.963912 1.077845 19 6 0 -5.274463 -0.974724 0.158345 20 6 0 -4.752255 -0.367598 -2.134347 21 6 0 -3.261656 2.458889 1.325462 22 6 0 2.412126 -1.233175 2.402278 23 6 0 -5.660245 -0.748767 -1.156414 24 6 0 3.943313 -0.572075 0.491430 25 6 0 -2.836593 3.584770 -0.383122 26 6 0 5.139769 -0.644739 1.221760 27 6 0 3.983333 -0.109734 -0.833265 28 6 0 6.342746 -0.258772 0.652453 29 6 0 5.180913 0.277392 -1.414447 30 6 0 6.368267 0.205817 -0.671548 31 6 0 7.606043 0.603021 -1.263887 32 1 0 -1.530798 -2.008693 1.069481 33 1 0 -0.332067 1.063934 1.199505 34 1 0 -1.766372 0.383439 2.001131 35 1 0 -0.133946 -2.135046 -1.652024 36 1 0 -1.794041 -2.674791 -1.326890 37 1 0 -0.424283 -3.510966 -0.570046 38 1 0 -0.985779 1.225724 -1.277552 39 1 0 -2.686391 0.084282 -2.517593 40 1 0 -5.988678 -1.270797 0.917941 41 1 0 -5.088632 -0.201813 -3.152060 42 1 0 -3.687858 2.036024 2.224126 43 1 0 3.095440 -1.208795 3.239826 44 1 0 -2.900932 4.328225 -1.165535 45 1 0 5.137315 -1.016706 2.241299 46 1 0 3.057962 -0.056568 -1.396704 47 1 0 7.264296 -0.319323 1.222362 48 1 0 5.204649 0.636805 -2.438272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545413 4.266741 6.301802 0.000000 5 N 4.998338 3.468865 6.048631 2.944632 0.000000 6 N 2.562168 5.332839 8.687363 3.058258 4.821433 7 N 5.869588 4.597163 6.344564 2.787169 1.350844 8 N 7.094654 4.645487 5.845552 4.734477 2.188134 9 N 9.345174 12.817758 15.677450 9.422255 11.093487 10 C 3.815705 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593707 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391003 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751147 3.588949 18 C 2.536710 6.255429 9.944756 4.298643 5.639092 19 C 6.554958 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557354 21 C 5.884149 3.517136 5.730080 4.167354 1.340747 22 C 1.712500 6.014033 10.144195 5.040066 5.810712 23 C 7.506175 3.595282 1.342758 4.996790 4.854414 24 C 3.975696 7.624119 11.079010 5.079910 6.604508 25 C 7.016477 5.126425 6.190829 3.986298 2.087577 26 C 4.702662 8.726614 12.394466 6.453869 7.753608 27 C 4.966884 8.028010 10.984955 4.783208 6.665881 28 C 6.077046 9.995181 13.481953 7.370159 8.774986 29 C 6.285576 9.388982 12.192212 5.954583 7.826562 30 C 6.759460 10.295362 13.392631 7.158295 8.809827 31 C 8.183991 11.681745 14.639201 8.382557 10.049964 32 H 2.797389 2.360486 6.093244 3.311205 4.052525 33 H 3.241218 3.883500 7.410339 2.566106 2.075254 34 H 3.293694 2.292897 6.379514 3.357321 2.058593 35 H 4.400847 4.958011 6.931441 2.533732 5.181286 36 H 4.822376 3.916897 5.456271 3.126042 5.120310 37 H 3.893467 4.630878 7.088349 3.855179 5.911134 38 H 5.144982 4.566561 6.340466 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044627 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781117 3.094368 5.749227 4.832962 2.128620 43 H 2.449356 6.825210 11.106873 6.073362 6.613657 44 H 7.958084 6.127103 6.627600 4.578431 3.128764 45 H 4.435178 8.713838 12.651423 6.959226 8.009403 46 H 4.893490 7.393825 10.047832 3.847186 5.988011 47 H 6.780615 10.862497 14.484504 8.413447 9.693092 48 H 7.109493 9.856975 12.293003 6.111559 8.124872 6 7 8 9 10 6 N 0.000000 7 N 5.117245 0.000000 8 N 6.985547 2.255300 0.000000 9 N 7.603008 10.709973 12.826120 0.000000 10 C 3.191375 2.945080 4.383166 10.308537 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572419 2.419652 3.596792 10.386215 1.549796 13 C 4.631539 3.311429 4.126003 11.733792 1.531782 14 C 3.005297 5.365029 6.865303 10.069513 2.546800 15 C 1.297597 4.891340 6.464362 8.861670 2.529222 16 C 5.501212 4.152563 4.298463 12.859305 2.570148 17 C 5.440898 3.591818 4.417910 12.085274 2.544956 18 C 1.375836 5.982768 7.794067 6.859193 4.382546 19 C 6.832321 5.042353 4.745355 14.146969 3.860726 20 C 6.783245 4.579112 4.853186 13.434524 3.840059 21 C 6.065896 2.199277 1.324150 12.361933 3.507352 22 C 2.314976 6.420945 7.943365 7.767969 4.753127 23 C 7.360893 5.196005 4.986916 14.384488 4.326827 24 C 2.449016 6.709748 8.678911 5.391732 5.485052 25 C 6.431137 1.323528 1.353623 11.833938 4.039404 26 C 3.734807 7.910121 9.799650 4.832235 6.781904 27 C 2.828078 6.496610 8.632867 4.832435 5.530949 28 C 4.870237 8.772299 10.743637 3.509834 7.876985 29 C 4.212188 7.516865 9.686814 3.509829 6.824565 30 C 5.063535 8.599026 10.694591 2.592084 7.898128 31 C 6.457914 9.733767 11.846700 1.163544 9.214382 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999960 2.717625 4.209000 9.419722 2.165626 34 H 4.023510 3.298860 3.917513 11.049593 2.202773 35 H 2.764486 5.292402 7.051506 9.268919 2.819165 36 H 4.039539 5.460258 6.747596 11.021691 2.763189 37 H 3.252035 6.374522 7.830232 10.137583 3.497063 38 H 3.752556 1.945065 4.033506 9.615997 1.929756 39 H 5.199207 3.495494 4.751160 11.358108 2.709281 40 H 7.576731 5.867557 5.275042 15.005663 4.724237 41 H 7.518901 5.168299 5.456337 13.820844 4.711611 42 H 6.403639 3.227065 2.154215 12.974348 3.908377 43 H 3.358867 7.255826 8.682852 7.738118 5.766217 44 H 7.142472 2.102567 2.149697 12.020962 4.873413 45 H 4.093909 8.330796 10.071939 5.636192 7.082133 46 H 2.452413 5.729164 7.918427 5.653347 4.739145 47 H 5.836998 9.733492 11.646473 3.491130 8.862298 48 H 4.845974 7.645779 9.865001 3.491060 7.149326 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486853 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404546 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791951 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402192 5.991627 5.401269 22 C 3.912913 4.504049 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528358 6.982785 5.318050 3.578056 25 C 5.570263 3.465740 4.006577 6.469776 6.135909 26 C 6.154005 6.680762 8.288422 6.583145 4.722122 27 C 5.200803 5.764133 6.971625 5.365779 4.115869 28 C 7.344291 7.807698 9.382832 7.655804 5.970289 29 C 6.562421 7.036341 8.237091 6.632489 5.501385 30 C 7.522430 7.965409 9.363141 7.679900 6.298551 31 C 8.895587 9.288176 10.656926 8.982962 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188155 2.618102 34 H 2.745510 1.088790 2.860911 4.219360 3.077380 35 H 2.164019 4.187899 3.522083 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615208 4.907568 40 H 5.161664 5.049980 3.426969 5.635896 6.479563 41 H 5.624140 5.704418 3.426537 5.380065 7.007163 42 H 4.969632 2.862385 3.711726 6.238513 5.568647 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419481 4.448488 4.798625 7.183241 6.978317 45 H 6.339663 6.867384 8.570083 6.883499 4.849145 46 H 4.547178 5.149576 6.111823 4.615952 3.709170 47 H 8.285590 8.719485 10.374908 8.627784 6.868245 48 H 7.027728 7.464097 8.476813 6.967861 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751772 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090192 6.840842 4.147680 4.709691 22 C 6.648725 7.243267 1.373378 8.011597 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881130 7.709850 1.467735 9.232577 9.085671 25 C 4.603360 4.080350 7.279766 5.198595 4.728400 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053817 7.461038 2.478592 9.350845 8.835712 28 C 10.293231 10.057261 3.777470 11.649733 11.440155 29 C 9.370139 8.619755 3.758572 10.646895 9.980085 30 C 10.414485 9.856385 4.267150 11.731818 11.230966 31 C 11.754087 11.065236 5.695662 13.054480 12.426879 32 H 2.755097 3.857362 4.315327 3.989272 4.830682 33 H 4.123354 4.468656 3.613352 5.446781 5.718559 34 H 2.909060 4.160997 4.714486 4.188934 5.155748 35 H 4.550467 3.809566 4.075327 5.572136 4.968429 36 H 3.361560 2.986912 5.339843 4.148432 3.837467 37 H 4.552374 4.617142 4.323425 5.521533 5.573073 38 H 3.982395 2.865928 4.858594 5.029571 4.178411 39 H 3.355178 1.084343 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857443 3.404513 1.084608 42 H 3.348589 4.590962 7.110542 3.981127 5.089856 43 H 7.567558 8.279114 2.219712 8.922197 9.548595 44 H 5.484122 4.605310 7.995027 5.958824 5.139723 45 H 9.245921 9.484271 2.740925 10.618173 10.833800 46 H 7.275064 6.488344 2.666107 8.525873 7.851137 47 H 11.234540 11.094394 4.655269 12.600880 12.476671 48 H 9.697478 8.689220 4.628206 10.915642 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711899 8.835277 0.000000 24 C 7.860911 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229774 8.000708 0.000000 26 C 8.956964 3.029838 11.059243 1.403627 9.169883 27 C 7.984221 3.768230 9.670129 1.403630 7.769388 28 C 10.004157 4.411477 12.148411 2.425153 10.005274 29 C 9.140186 4.951302 10.892672 2.426029 8.734002 30 C 10.089588 5.212500 12.076069 2.799649 9.809687 31 C 11.325010 6.617337 13.335414 4.228188 10.895651 32 H 4.797987 4.233725 4.857402 5.688929 5.924693 33 H 3.247192 3.775443 6.101288 4.632145 3.889984 34 H 2.645731 4.498244 5.139477 5.982701 4.132621 35 H 6.304937 4.871675 5.719037 4.864290 6.452187 36 H 5.961840 5.803170 4.322750 6.375337 6.415584 37 H 6.876249 4.697686 5.948855 5.370261 7.496910 38 H 3.670966 5.579703 5.075818 5.536905 3.128996 39 H 4.553983 7.206642 3.374994 7.310130 4.102676 40 H 4.638241 8.531013 2.164101 9.965670 5.933376 41 H 5.519545 9.390194 2.146743 9.746186 5.203547 42 H 1.080768 6.923091 4.803480 8.248586 3.149764 43 H 7.584812 1.081203 9.808190 2.945842 8.443521 44 H 3.135220 8.478623 5.778386 8.579170 1.081219 45 H 9.135712 2.738509 11.322701 2.164574 9.573108 46 H 7.326342 4.029115 8.748944 2.148171 7.002319 47 H 10.886908 5.076504 13.148641 3.409850 10.947488 48 H 9.442669 5.892871 11.027643 3.411086 8.807708 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512866 8.386326 33 H 5.732456 4.912467 6.826562 6.151776 7.009399 34 H 7.025621 6.429318 8.245554 7.742234 8.564293 35 H 6.188031 4.660928 7.125908 5.841578 6.979953 36 H 7.661230 6.340444 8.715632 7.574499 8.680475 37 H 6.510338 5.573576 7.606836 6.817837 7.743611 38 H 6.875138 5.164582 7.722430 6.240686 7.449123 39 H 8.704195 6.881848 9.575604 7.946616 9.241725 40 H 11.150184 10.190967 12.375731 11.515064 12.545954 41 H 11.133134 9.364072 12.047986 10.426529 11.729434 42 H 9.279990 8.532238 10.409095 9.746132 10.623569 43 H 2.927462 4.311191 4.259348 5.312270 5.292577 44 H 9.751021 8.197499 10.478129 9.043640 10.156590 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324321 3.300742 0.000000 34 H 9.927271 2.577937 1.778457 0.000000 35 H 8.219190 3.061659 4.289982 4.727909 0.000000 36 H 9.955380 2.501115 4.743216 4.519874 1.775655 37 H 9.049444 2.483798 4.906070 4.855774 1.774296 38 H 8.614368 4.033245 2.566968 3.473979 3.487209 39 H 10.381477 4.310805 4.507702 4.621125 3.491361 40 H 13.895611 4.521078 6.125969 4.662367 6.452096 41 H 12.859538 5.808994 6.569866 6.159165 5.525976 42 H 11.906801 4.727139 3.640898 2.544183 6.712127 43 H 6.626586 5.172264 4.590862 5.263724 5.934398 44 H 11.148243 6.857776 4.779966 5.184239 7.047465 45 H 4.583062 6.842582 5.943782 7.048332 6.647920 46 H 4.597579 5.563235 4.414535 5.917186 3.817531 47 H 2.673750 8.957178 7.721312 9.091387 8.142047 48 H 2.673390 8.041719 6.638606 8.268472 6.066460 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134732 4.672888 2.394301 0.000000 40 H 4.960388 6.180207 6.006814 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195807 7.016225 4.496617 5.224570 4.234969 43 H 6.849165 5.674819 6.556671 8.261325 9.376364 44 H 7.091789 8.242652 3.647721 4.459276 6.724887 45 H 7.970252 6.712404 7.409662 9.223319 11.207300 46 H 5.513792 4.974160 4.243856 5.854386 9.416668 47 H 9.700535 8.515490 8.757881 10.637967 13.290572 48 H 7.821988 7.237344 6.325780 7.910758 11.840342 41 42 43 44 45 41 H 0.000000 42 H 5.989446 0.000000 43 H 10.433085 7.587729 0.000000 44 H 5.408656 4.166922 9.274820 0.000000 45 H 11.589753 9.338261 2.281054 10.236612 0.000000 46 H 8.334829 7.936966 4.777703 7.401910 4.298911 47 H 13.105121 11.247260 4.716003 11.429506 2.459396 48 H 10.352024 10.137674 6.332124 8.997049 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354122879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811553649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3090 1663. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001232 -0.000001768 -0.000001503 2 9 0.000000858 -0.000001228 0.000001077 3 9 -0.000000603 0.000000889 0.000002757 4 8 -0.000000535 0.000000740 0.000000552 5 7 0.000000415 -0.000000594 0.000002306 6 7 0.000000155 -0.000000125 -0.000001407 7 7 -0.000000157 0.000000249 0.000002645 8 7 0.000000343 -0.000000434 0.000004059 9 7 -0.000000840 0.000001250 -0.000003441 10 6 0.000000071 -0.000000024 0.000000637 11 6 0.000000167 -0.000000105 -0.000000596 12 6 0.000000505 -0.000000759 0.000001226 13 6 -0.000000163 0.000000308 0.000001083 14 6 -0.000000365 0.000000523 -0.000001299 15 6 0.000000477 -0.000000644 -0.000001037 16 6 0.000000115 -0.000000407 0.000001450 17 6 -0.000000902 0.000001102 0.000001402 18 6 0.000000456 -0.000000784 -0.000001957 19 6 0.000000098 -0.000000177 0.000001863 20 6 -0.000001033 0.000001326 0.000002099 21 6 0.000000544 -0.000000910 0.000003233 22 6 0.000001183 -0.000001537 -0.000001848 23 6 -0.000000558 0.000000692 0.000002131 24 6 0.000000328 -0.000000254 -0.000002207 25 6 -0.000000315 0.000000129 0.000003818 26 6 0.000000638 -0.000000761 -0.000002842 27 6 -0.000000385 0.000000605 -0.000001986 28 6 0.000000284 -0.000000392 -0.000003099 29 6 -0.000000675 0.000000982 -0.000002219 30 6 -0.000000282 0.000000538 -0.000002902 31 6 -0.000000647 0.000000899 -0.000003132 32 1 0.000000535 -0.000000749 -0.000000578 33 1 0.000000560 -0.000000784 0.000000890 34 1 0.000000948 -0.000001385 0.000001101 35 1 -0.000000742 0.000001082 -0.000001312 36 1 -0.000000589 0.000000845 -0.000000888 37 1 -0.000000228 0.000000366 -0.000002093 38 1 -0.000000627 0.000000853 0.000001314 39 1 -0.000001161 0.000001610 0.000001375 40 1 0.000000460 -0.000000693 0.000002026 41 1 -0.000001474 0.000002006 0.000002301 42 1 0.000001029 -0.000001523 0.000003156 43 1 0.000001571 -0.000002110 -0.000002234 44 1 -0.000000582 0.000000706 0.000004263 45 1 0.000001088 -0.000001449 -0.000003084 46 1 -0.000000642 0.000000959 -0.000001454 47 1 0.000000602 -0.000000749 -0.000003622 48 1 -0.000001160 0.000001688 -0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004263 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000028 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= 3.55D-11 DEPred=-1.71D-12 R=-2.07D+01 Trust test=-2.07D+01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.51909393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 0.00000 0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 0.00000 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0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.019916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632394 2.627216 2 9 0 -3.562713 -1.019378 1.751034 3 9 0 -6.953514 -0.906453 -1.481372 4 8 0 -0.769920 0.276111 -1.203133 5 7 0 -2.139439 1.986225 0.764301 6 7 0 1.556492 -1.068169 0.257568 7 7 0 -1.855709 2.696805 -0.348962 8 7 0 -3.726994 3.486221 0.631598 9 7 0 8.614115 0.926891 -1.746289 10 6 0 -1.497958 -0.215968 -0.101471 11 6 0 -0.872974 -1.582257 0.305329 12 6 0 -1.382463 0.793792 1.068534 13 6 0 -2.971775 -0.418666 -0.466349 14 6 0 -0.802249 -2.536032 -0.888546 15 6 0 0.489478 -1.405541 0.914393 16 6 0 -3.934363 -0.804106 0.467469 17 6 0 -3.417758 -0.207632 -1.772131 18 6 0 2.656129 -0.963926 1.077845 19 6 0 -5.274466 -0.974704 0.158365 20 6 0 -4.752266 -0.367611 -2.134338 21 6 0 -3.261618 2.458908 1.325447 22 6 0 2.412123 -1.233202 2.402276 23 6 0 -5.660254 -0.748760 -1.156394 24 6 0 3.943305 -0.572076 0.491433 25 6 0 -2.836567 3.584767 -0.383155 26 6 0 5.139767 -0.644779 1.221750 27 6 0 3.983317 -0.109680 -0.833243 28 6 0 6.342742 -0.258796 0.652449 29 6 0 5.180895 0.277461 -1.414419 30 6 0 6.368254 0.205848 -0.671533 31 6 0 7.606027 0.603069 -1.263865 32 1 0 -1.530806 -2.008696 1.069484 33 1 0 -0.332048 1.063924 1.199476 34 1 0 -1.766352 0.383446 2.001116 35 1 0 -0.133949 -2.135080 -1.652017 36 1 0 -1.794050 -2.674807 -1.326886 37 1 0 -0.424303 -3.510989 -0.570030 38 1 0 -0.985776 1.225696 -1.277580 39 1 0 -2.686400 0.084247 -2.517600 40 1 0 -5.988679 -1.270763 0.917969 41 1 0 -5.088647 -0.201836 -3.152051 42 1 0 -3.687813 2.036059 2.224122 43 1 0 3.095439 -1.208826 3.239823 44 1 0 -2.900907 4.328214 -1.165574 45 1 0 5.137319 -1.016792 2.241273 46 1 0 3.057942 -0.056485 -1.396671 47 1 0 7.264297 -0.319378 1.222347 48 1 0 5.204624 0.636917 -2.438229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545429 4.266742 6.301802 0.000000 5 N 4.998355 3.468862 6.048632 2.944634 0.000000 6 N 2.562168 5.332831 8.687362 3.058256 4.821412 7 N 5.869609 4.597158 6.344559 2.787168 1.350844 8 N 7.094668 4.645487 5.845567 4.734483 2.188133 9 N 9.345172 12.817736 15.677448 9.422242 11.093429 10 C 3.815715 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105091 6.373537 2.395748 3.814270 12 C 3.593723 2.916656 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826797 14 C 3.952746 4.109474 6.391012 2.829869 4.997078 15 C 1.749150 4.155640 7.834979 2.982944 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233384 3.618375 3.615863 2.751147 3.588954 18 C 2.536710 6.255418 9.944754 4.298647 5.639076 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884161 3.517138 5.730094 4.167359 1.340747 22 C 1.712500 6.014025 10.144192 5.040079 5.810713 23 C 7.506173 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624105 11.079009 5.079908 6.604478 25 C 7.016496 5.126422 6.190831 3.986301 2.087577 26 C 4.702662 8.726605 12.394466 6.453875 7.753598 27 C 4.966883 8.027989 10.984952 4.783191 6.665816 28 C 6.077045 9.995169 13.481953 7.370160 8.774965 29 C 6.285575 9.388959 12.192211 5.954564 7.826492 30 C 6.759458 10.295344 13.392630 7.158286 8.809778 31 C 8.183989 11.681725 14.639200 8.382546 10.049909 32 H 2.797386 2.360489 6.093239 3.311205 4.052526 33 H 3.241242 3.883499 7.410340 2.566108 2.075254 34 H 3.293704 2.292895 6.379514 3.357321 2.058593 35 H 4.400837 4.958021 6.931458 2.533732 5.181287 36 H 4.822369 3.916913 5.456282 3.126032 5.120310 37 H 3.893451 4.630884 7.088353 3.855178 5.911133 38 H 5.145002 4.566559 6.340464 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331852 3.832435 40 H 6.973148 2.577306 2.611601 5.841861 5.044624 41 H 8.347287 5.199720 2.601035 4.762155 5.368729 42 H 5.781125 3.094375 5.749249 4.832970 2.128620 43 H 2.449358 6.825201 11.106870 6.073376 6.613661 44 H 7.958105 6.127098 6.627600 4.578433 3.128764 45 H 4.435178 8.713833 12.651423 6.959238 8.009417 46 H 4.893488 7.393800 10.047828 3.847155 5.987924 47 H 6.780615 10.862488 14.484505 8.413453 9.693083 48 H 7.109491 9.856948 12.293001 6.111531 8.124782 6 7 8 9 10 6 N 0.000000 7 N 5.117228 0.000000 8 N 6.985527 2.255300 0.000000 9 N 7.603009 10.709918 12.826047 0.000000 10 C 3.191367 2.945078 4.383172 10.308519 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572397 2.419652 3.596792 10.386169 1.549796 13 C 4.631534 3.311426 4.126014 11.733780 1.531782 14 C 3.005305 5.365027 6.865311 10.069532 2.546801 15 C 1.297598 4.891340 6.464359 8.861670 2.529222 16 C 5.501207 4.152557 4.298470 12.859291 2.570149 17 C 5.440897 3.591818 4.417928 12.085270 2.544956 18 C 1.375835 5.982760 7.794049 6.859192 4.382541 19 C 6.832318 5.042346 4.745364 14.146959 3.860726 20 C 6.783246 4.579110 4.853206 13.434524 3.840060 21 C 6.065875 2.199277 1.324150 12.361864 3.507358 22 C 2.314976 6.420955 7.943363 7.767966 4.753131 23 C 7.360892 5.196001 4.986931 14.384484 4.326827 24 C 2.449016 6.709725 8.678877 5.391731 5.485043 25 C 6.431120 1.323528 1.353623 11.833873 4.039406 26 C 3.734805 7.910121 9.799637 4.832235 6.781902 27 C 2.828082 6.496546 8.632795 4.832434 5.530928 28 C 4.870236 8.772286 10.743610 3.509834 7.876979 29 C 4.212191 7.516796 9.686733 3.509829 6.824542 30 C 5.063536 8.598982 10.694532 2.592083 7.898113 31 C 6.457915 9.733716 11.846632 1.163544 9.214365 32 H 3.327944 4.925372 5.933725 10.930035 2.141515 33 H 2.999933 2.717628 4.208998 9.419667 2.165626 34 H 4.023486 3.298860 3.917513 11.049546 2.202772 35 H 2.764490 5.292403 7.051517 9.268936 2.819167 36 H 4.039544 5.460252 6.747607 11.021707 2.763187 37 H 3.252052 6.374520 7.830238 10.137621 3.497063 38 H 3.752549 1.945064 4.033510 9.615970 1.929756 39 H 5.199207 3.495497 4.751180 11.358108 2.709281 40 H 7.576727 5.867550 5.275048 15.005650 4.724238 41 H 7.518904 5.168299 5.456360 13.820849 4.711612 42 H 6.403617 3.227065 2.154214 12.974276 3.908385 43 H 3.358867 7.255839 8.682850 7.738112 5.766222 44 H 7.142457 2.102567 2.149697 12.020896 4.873415 45 H 4.093904 8.330820 10.071952 5.636193 7.082138 46 H 2.452419 5.729072 7.918332 5.653346 4.739114 47 H 5.836996 9.733493 11.646460 3.491131 8.862296 48 H 4.845978 7.645684 9.864895 3.491059 7.149297 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827334 4.486851 17 C 3.561090 3.635196 1.395888 3.611517 4.890694 18 C 3.665199 4.404530 5.861326 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851236 5.829258 20 C 4.740912 4.791953 2.440275 4.675113 6.152067 21 C 4.803882 2.523855 3.402202 5.991635 5.401265 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074387 5.062536 2.795182 5.183270 6.522171 24 C 4.924596 5.528331 6.982780 5.318059 3.578056 25 C 5.570264 3.465741 4.006580 6.469779 6.135909 26 C 6.154003 6.680752 8.288421 6.583141 4.722120 27 C 5.200807 5.764079 6.971612 5.365807 4.115871 28 C 7.344290 7.807679 9.382829 7.655806 5.970288 29 C 6.562424 7.036285 8.237077 6.632518 5.501386 30 C 7.522430 7.965370 9.363132 7.679916 6.298551 31 C 8.895587 9.288132 10.656916 8.982980 7.708735 32 H 1.094772 2.806411 2.638819 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745507 1.088790 2.860911 4.219359 3.077371 35 H 2.164018 4.187896 3.522093 1.090998 2.739954 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728878 39 H 3.746289 3.881245 2.131195 3.615205 4.907570 40 H 5.161666 5.049979 3.426969 5.635908 6.479560 41 H 5.624139 5.704421 3.426538 5.380069 7.007164 42 H 4.969638 2.862386 3.711741 6.238525 5.568641 43 H 4.949648 5.364380 7.153401 5.830684 3.498193 44 H 6.419481 4.448488 4.798626 7.183243 6.978318 45 H 6.339657 6.867393 8.570086 6.883482 4.849141 46 H 4.547184 5.149505 6.111804 4.615996 3.709175 47 H 8.285587 8.719475 10.374907 8.627780 6.868243 48 H 7.027733 7.464027 8.476795 6.967901 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620626 6.751773 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440345 4.090209 6.840821 4.147690 4.709709 22 C 6.648721 7.243271 1.373378 8.011592 8.524000 23 C 2.370378 2.387622 8.613962 1.388695 1.387837 24 C 7.881121 7.709850 1.467735 9.232570 9.085672 25 C 4.603359 4.080358 7.279755 5.198594 4.728408 26 C 9.106820 9.076654 2.508191 10.473581 10.449520 27 C 8.053802 7.461033 2.478592 9.350834 8.835710 28 C 10.293224 10.057263 3.777470 11.649728 11.440158 29 C 9.370123 8.619750 3.758572 10.646884 9.980084 30 C 10.414473 9.856384 4.267149 11.731810 11.230967 31 C 11.754074 11.065233 5.695662 13.054470 12.426880 32 H 2.755095 3.857356 4.315326 3.989269 4.830676 33 H 4.123354 4.468658 3.613332 5.446780 5.718561 34 H 2.909058 4.160998 4.714465 4.188933 5.155748 35 H 4.550480 3.809578 4.075327 5.572152 4.968443 36 H 3.361573 2.986909 5.339845 4.148448 3.837470 37 H 4.552378 4.617141 4.323435 5.521538 5.573073 38 H 3.982393 2.865928 4.858595 5.029569 4.178410 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348604 4.590982 7.110518 3.981145 5.089879 43 H 7.567553 8.279119 2.219712 8.922192 9.548598 44 H 5.484119 4.605316 7.995018 5.958820 5.139728 45 H 9.245920 9.484276 2.740924 10.618170 10.833803 46 H 7.275045 6.488335 2.666108 8.525860 7.851133 47 H 11.234535 11.094398 4.655269 12.600876 12.476675 48 H 9.697459 8.689212 4.628207 10.915628 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711913 8.835275 0.000000 24 C 7.860876 2.536322 9.745507 0.000000 25 C 2.089868 7.649849 5.229777 8.000681 0.000000 26 C 8.956948 3.029839 11.059242 1.403627 9.169879 27 C 7.984152 3.768227 9.670124 1.403630 7.769320 28 C 10.004128 4.411476 12.148410 2.425153 10.005256 29 C 9.140110 4.951299 10.892667 2.426028 8.733926 30 C 10.089532 5.212498 12.076066 2.799648 9.809636 31 C 11.324945 6.617335 13.335411 4.228187 10.895592 32 H 4.797991 4.233724 4.857397 5.688929 5.924694 33 H 3.247189 3.775446 6.101289 4.632112 3.889985 34 H 2.645731 4.498237 5.139477 5.982671 4.132621 35 H 6.304946 4.871669 5.719053 4.864295 6.452194 36 H 5.961851 5.803168 4.322760 6.375344 6.415585 37 H 6.876255 4.697684 5.948858 5.370281 7.496912 38 H 3.670970 5.579717 5.075816 5.536897 3.128999 39 H 4.553999 7.206649 3.374994 7.310132 4.102687 40 H 4.638248 8.531006 2.164101 9.965662 5.933372 41 H 5.519564 9.390198 2.146743 9.746190 5.203558 42 H 1.080768 6.923079 4.803502 8.248548 3.149764 43 H 7.584806 1.081203 9.808187 2.945840 8.443529 44 H 3.135220 8.478631 5.778386 8.579146 1.081218 45 H 9.135720 2.738512 11.322701 2.164574 9.573130 46 H 7.326252 4.029112 8.748937 2.148172 7.002225 47 H 10.886891 5.076504 13.148642 3.409850 10.947484 48 H 9.442572 5.892868 11.027636 3.411086 8.807604 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512870 8.386328 33 H 5.732445 4.912399 6.826539 6.151707 7.009351 34 H 7.025606 6.429266 8.245531 7.742180 8.564252 35 H 6.188022 4.660956 7.125905 5.841607 6.979967 36 H 7.661226 6.340467 8.715633 7.574523 8.680488 37 H 6.510339 5.573625 7.606846 6.817887 7.743643 38 H 6.875144 5.164547 7.722428 6.240649 7.449103 39 H 8.704201 6.881845 9.575609 7.946614 9.241727 40 H 11.150178 10.190955 12.375723 11.515051 12.545943 41 H 11.133140 9.364075 12.047992 10.426533 11.729440 42 H 9.279968 8.532169 10.409060 9.746057 10.623510 43 H 2.927464 4.311185 4.259347 5.312263 5.292572 44 H 9.751021 8.197431 10.478115 9.043563 10.156540 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324269 3.300745 0.000000 34 H 9.927226 2.577938 1.778457 0.000000 35 H 8.219206 3.061658 4.289975 4.727906 0.000000 36 H 9.955395 2.501117 4.743213 4.519876 1.775655 37 H 9.049479 2.483796 4.906068 4.855771 1.774296 38 H 8.614344 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310798 4.507704 4.621125 3.491369 40 H 13.895599 4.521077 6.125969 4.662366 6.452112 41 H 12.859544 5.808987 6.569869 6.159166 5.525991 42 H 11.906734 4.727146 3.640894 2.544184 6.712139 43 H 6.626581 5.172264 4.590869 5.263719 5.934391 44 H 11.148184 6.857776 4.779967 5.184239 7.047471 45 H 4.583063 6.842577 5.943794 7.048334 6.647898 46 H 4.597578 5.563241 4.414445 5.917120 3.817581 47 H 2.673750 8.957176 7.721301 9.091373 8.142038 48 H 2.673390 8.041724 6.638521 8.268406 6.066502 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983675 4.822040 0.000000 39 H 3.134720 4.672883 2.394301 0.000000 40 H 4.960406 6.180214 6.006812 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195826 7.016233 4.496622 5.224589 4.234984 43 H 6.849163 5.674815 6.556687 8.261333 9.376356 44 H 7.091788 8.242654 3.647723 4.459287 6.724881 45 H 7.970235 6.712383 7.409681 9.223326 11.207295 46 H 5.513828 4.974230 4.243798 5.854379 9.416654 47 H 9.700530 8.515490 8.757887 10.637974 13.290566 48 H 7.822022 7.237410 6.325727 7.910752 11.840327 41 42 43 44 45 41 H 0.000000 42 H 5.989470 0.000000 43 H 10.433089 7.587716 0.000000 44 H 5.408664 4.166922 9.274831 0.000000 45 H 11.589758 9.338262 2.281064 10.236638 0.000000 46 H 8.334830 7.936882 4.777696 7.401815 4.298911 47 H 13.105129 11.247237 4.716005 11.429507 2.459397 48 H 10.352028 10.137581 6.332117 8.996941 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358967994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816399015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3062 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2266 83. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001368 -0.000001693 -0.000001226 2 9 0.000000890 -0.000001202 0.000001022 3 9 -0.000000708 0.000000886 0.000002690 4 8 -0.000000586 0.000000826 0.000000727 5 7 0.000000284 -0.000000401 0.000002414 6 7 0.000000129 -0.000000234 -0.000001457 7 7 -0.000000218 0.000000141 0.000002720 8 7 0.000000138 -0.000000643 0.000004237 9 7 -0.000000767 0.000001259 -0.000003448 10 6 -0.000000186 0.000000166 0.000000422 11 6 0.000000177 -0.000000435 -0.000000602 12 6 0.000000429 -0.000000771 0.000001191 13 6 -0.000000296 0.000000173 0.000001387 14 6 -0.000000399 0.000000663 -0.000001249 15 6 0.000000427 -0.000000581 -0.000001337 16 6 0.000000390 -0.000000299 0.000001083 17 6 -0.000000738 0.000001123 0.000001648 18 6 0.000000683 -0.000000562 -0.000001724 19 6 0.000000141 -0.000000188 0.000001906 20 6 -0.000000900 0.000001374 0.000001952 21 6 0.000000541 -0.000000883 0.000003182 22 6 0.000001118 -0.000001615 -0.000002087 23 6 -0.000000622 0.000000613 0.000002346 24 6 0.000000098 -0.000000334 -0.000002221 25 6 0.000000028 0.000000243 0.000003601 26 6 0.000000506 -0.000000774 -0.000002804 27 6 -0.000000352 0.000000540 -0.000001822 28 6 0.000000439 -0.000000289 -0.000003283 29 6 -0.000000629 0.000001007 -0.000002300 30 6 -0.000000339 0.000000462 -0.000002753 31 6 -0.000000618 0.000000912 -0.000003184 32 1 0.000000527 -0.000000743 -0.000000591 33 1 0.000000595 -0.000000855 0.000000872 34 1 0.000000998 -0.000001303 0.000001148 35 1 -0.000000758 0.000001057 -0.000001335 36 1 -0.000000579 0.000000838 -0.000000890 37 1 -0.000000194 0.000000337 -0.000002096 38 1 -0.000000605 0.000000773 0.000001280 39 1 -0.000001220 0.000001634 0.000001312 40 1 0.000000452 -0.000000697 0.000002004 41 1 -0.000001483 0.000002012 0.000002299 42 1 0.000001096 -0.000001569 0.000003078 43 1 0.000001512 -0.000002156 -0.000002235 44 1 -0.000000614 0.000000742 0.000004274 45 1 0.000001092 -0.000001409 -0.000003082 46 1 -0.000000677 0.000000935 -0.000001459 47 1 0.000000567 -0.000000720 -0.000003636 48 1 -0.000001137 0.000001636 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004274 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000048 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -4.68D-11 DEPred=-1.02D-11 R= 4.59D+00 Trust test= 4.59D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.42931667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 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D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.103282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632342 2.627222 2 9 0 -3.562721 -1.019407 1.751019 3 9 0 -6.953497 -0.906473 -1.481413 4 8 0 -0.769917 0.276154 -1.203103 5 7 0 -2.139474 1.986226 0.764339 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855738 2.696827 -0.348908 8 7 0 -3.727059 3.486189 0.631626 9 7 0 8.614144 0.926795 -1.746326 10 6 0 -1.497961 -0.215948 -0.101456 11 6 0 -0.872966 -1.582238 0.305329 12 6 0 -1.382486 0.793798 1.068563 13 6 0 -2.971772 -0.418656 -0.466350 14 6 0 -0.802235 -2.535998 -0.888557 15 6 0 0.489485 -1.405517 0.914393 16 6 0 -3.934363 -0.804120 0.467454 17 6 0 -3.417746 -0.207605 -1.772132 18 6 0 2.656138 -0.963905 1.077845 19 6 0 -5.274462 -0.974730 0.158337 20 6 0 -4.752249 -0.367595 -2.134352 21 6 0 -3.261676 2.458876 1.325469 22 6 0 2.412126 -1.233159 2.402279 23 6 0 -5.660241 -0.748770 -1.156422 24 6 0 3.943317 -0.572075 0.491428 25 6 0 -2.836613 3.584769 -0.383107 26 6 0 5.139771 -0.644725 1.221763 27 6 0 3.983342 -0.109755 -0.833274 28 6 0 6.342750 -0.258766 0.652454 29 6 0 5.180923 0.277362 -1.414459 30 6 0 6.368274 0.205801 -0.671555 31 6 0 7.606052 0.602995 -1.263896 32 1 0 -1.530795 -2.008690 1.069479 33 1 0 -0.332075 1.063941 1.199515 34 1 0 -1.766377 0.383437 2.001138 35 1 0 -0.133944 -2.135030 -1.652028 36 1 0 -1.794036 -2.674781 -1.326893 37 1 0 -0.424274 -3.510954 -0.570054 38 1 0 -0.985782 1.225738 -1.277540 39 1 0 -2.686387 0.084294 -2.517591 40 1 0 -5.988678 -1.270809 0.917930 41 1 0 -5.088624 -0.201807 -3.152065 42 1 0 -3.687879 2.036002 2.224129 43 1 0 3.095440 -1.208776 3.239828 44 1 0 -2.900953 4.328227 -1.165517 45 1 0 5.137314 -1.016675 2.241309 46 1 0 3.057973 -0.056600 -1.396717 47 1 0 7.264298 -0.319307 1.222367 48 1 0 5.204662 0.636758 -2.438289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545405 4.266740 6.301803 0.000000 5 N 4.998328 3.468861 6.048629 2.944632 0.000000 6 N 2.562168 5.332844 8.687363 3.058261 4.821444 7 N 5.869577 4.597160 6.344563 2.787170 1.350844 8 N 7.094644 4.645475 5.845537 4.734474 2.188133 9 N 9.345174 12.817768 15.677452 9.422263 11.093518 10 C 3.815699 2.887983 5.669565 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593697 2.916656 6.358416 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826795 14 C 3.952761 4.109464 6.390998 2.829873 4.997077 15 C 1.749151 4.155646 7.834979 2.982935 4.293933 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233377 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255433 9.944756 4.298642 5.639100 19 C 6.554958 2.338523 2.347892 4.869204 4.354612 20 C 7.394579 4.115330 2.358433 4.140122 4.557354 21 C 5.884139 3.517125 5.730070 4.167351 1.340747 22 C 1.712500 6.014036 10.144194 5.040060 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624125 11.079011 5.079912 6.604524 25 C 7.016466 5.126418 6.190821 3.986296 2.087577 26 C 4.702662 8.726618 12.394467 6.453868 7.753615 27 C 4.966885 8.028020 10.984957 4.783218 6.665912 28 C 6.077046 9.995187 13.481954 7.370160 8.775000 29 C 6.285577 9.388992 12.192215 5.954593 7.826595 30 C 6.759460 10.295371 13.392633 7.158301 8.809852 31 C 8.183991 11.681754 14.639203 8.382564 10.049992 32 H 2.797391 2.360488 6.093245 3.311205 4.052524 33 H 3.241207 3.883500 7.410339 2.566104 2.075254 34 H 3.293683 2.292898 6.379518 3.357321 2.058593 35 H 4.400852 4.958009 6.931433 2.533733 5.181286 36 H 4.822380 3.916894 5.456265 3.126046 5.120309 37 H 3.893476 4.630879 7.088345 3.855179 5.911134 38 H 5.144973 4.566559 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832430 40 H 6.973154 2.577306 2.611602 5.841861 5.044624 41 H 8.347283 5.199720 2.601035 4.762156 5.368724 42 H 5.781108 3.094353 5.749214 4.832958 2.128620 43 H 2.449356 6.825212 11.106873 6.073355 6.613653 44 H 7.958073 6.127096 6.627592 4.578430 3.128764 45 H 4.435178 8.713840 12.651424 6.959222 8.009401 46 H 4.893490 7.393836 10.047834 3.847201 5.988051 47 H 6.780615 10.862502 14.484505 8.413447 9.693101 48 H 7.109494 9.856987 12.293006 6.111572 8.124914 6 7 8 9 10 6 N 0.000000 7 N 5.117257 0.000000 8 N 6.985558 2.255301 0.000000 9 N 7.603008 10.710006 12.826163 0.000000 10 C 3.191380 2.945080 4.383161 10.308547 0.000000 11 C 2.483722 4.438948 5.825913 10.025457 1.556548 12 C 3.572430 2.419651 3.596791 10.386236 1.549796 13 C 4.631541 3.311429 4.125993 11.733798 1.531782 14 C 3.005293 5.365030 6.865295 10.069503 2.546801 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501216 4.152561 4.298451 12.859313 2.570148 17 C 5.440898 3.591819 4.417900 12.085277 2.544956 18 C 1.375836 5.982775 7.794078 6.859193 4.382548 19 C 6.832323 5.042351 4.745340 14.146976 3.860725 20 C 6.783245 4.579113 4.853174 13.434526 3.840059 21 C 6.065908 2.199278 1.324149 12.361970 3.507348 22 C 2.314976 6.420941 7.943366 7.767969 4.753125 23 C 7.360894 5.196005 4.986901 14.384491 4.326827 24 C 2.449015 6.709763 8.678930 5.391732 5.485057 25 C 6.431148 1.323528 1.353623 11.833978 4.039402 26 C 3.734808 7.910128 9.799663 4.832235 6.781906 27 C 2.828077 6.496643 8.632904 4.832435 5.530960 28 C 4.870238 8.772312 10.743657 3.509833 7.876989 29 C 4.212187 7.516902 9.686856 3.509830 6.824575 30 C 5.063535 8.599052 10.694624 2.592084 7.898136 31 C 6.457914 9.733797 11.846739 1.163544 9.214390 32 H 3.327943 4.925373 5.933716 10.930033 2.141516 33 H 2.999974 2.717624 4.209002 9.419747 2.165625 34 H 4.023518 3.298860 3.917513 11.049613 2.202774 35 H 2.764483 5.292404 7.051500 9.268911 2.819165 36 H 4.039536 5.460260 6.747586 11.021683 2.763189 37 H 3.252027 6.374523 7.830225 10.137566 3.497063 38 H 3.752562 1.945067 4.033504 9.616013 1.929756 39 H 5.199207 3.495496 4.751153 11.358110 2.709282 40 H 7.576733 5.867555 5.275027 15.005670 4.724237 41 H 7.518900 5.168300 5.456325 13.820844 4.711611 42 H 6.403649 3.227065 2.154215 12.974383 3.908371 43 H 3.358867 7.255820 8.682852 7.738120 5.766214 44 H 7.142482 2.102567 2.149697 12.021005 4.873411 45 H 4.093911 8.330792 10.071940 5.636191 7.082132 46 H 2.452410 5.729207 7.918471 5.653347 4.739158 47 H 5.836999 9.733500 11.646489 3.491130 8.862301 48 H 4.845972 7.645826 9.865054 3.491061 7.149339 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060765 0.000000 15 C 1.502818 2.892236 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486855 17 C 3.561090 3.635194 1.395888 3.611512 4.890691 18 C 3.665200 4.404553 5.861331 4.277681 2.217233 19 C 4.445654 4.370776 2.449864 4.851222 5.829260 20 C 4.740911 4.791952 2.440275 4.675103 6.152065 21 C 4.803876 2.523854 3.402183 5.991621 5.401270 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074385 5.062536 2.795182 5.183258 6.522172 24 C 4.924596 5.528370 6.982788 5.318046 3.578056 25 C 5.570261 3.465740 4.006571 6.469773 6.135909 26 C 6.154006 6.680768 8.288423 6.583145 4.722123 27 C 5.200803 5.764157 6.971632 5.365767 4.115869 28 C 7.344292 7.807708 9.382835 7.655802 5.970290 29 C 6.562420 7.036366 8.237098 6.632477 5.501384 30 C 7.522430 7.965428 9.363147 7.679893 6.298551 31 C 8.895586 9.288196 10.656932 8.982953 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618106 34 H 2.745511 1.088790 2.860914 4.219361 3.077382 35 H 2.164019 4.187900 3.522079 1.090998 2.739958 36 H 2.169371 4.235401 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786245 3.728872 39 H 3.746291 3.881244 2.131195 3.615205 4.907567 40 H 5.161664 5.049979 3.426969 5.635893 6.479564 41 H 5.624139 5.704419 3.426537 5.380061 7.007161 42 H 4.969627 2.862384 3.711715 6.238504 5.568647 43 H 4.949647 5.364375 7.153398 5.830690 3.498193 44 H 6.419479 4.448488 4.798619 7.183238 6.978317 45 H 6.339665 6.867383 8.570083 6.883506 4.849147 46 H 4.547176 5.149607 6.111831 4.615934 3.709169 47 H 8.285591 8.719491 10.374910 8.627785 6.868245 48 H 7.027727 7.464127 8.476822 6.967845 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620635 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440326 4.090185 6.840853 4.147669 4.709683 22 C 6.648726 7.243264 1.373378 8.011598 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709850 1.467735 9.232580 9.085671 25 C 4.603353 4.080344 7.279775 5.198587 4.728393 26 C 9.106828 9.076651 2.508191 10.473587 10.449516 27 C 8.053824 7.461041 2.478592 9.350850 8.835714 28 C 10.293235 10.057261 3.777471 11.649736 11.440154 29 C 9.370147 8.619759 3.758572 10.646901 9.980087 30 C 10.414491 9.856387 4.267150 11.731823 11.230967 31 C 11.754094 11.065238 5.695663 13.054486 12.426880 32 H 2.755098 3.857362 4.315327 3.989273 4.830683 33 H 4.123354 4.468655 3.613361 5.446781 5.718558 34 H 2.909063 4.161000 4.714492 4.188937 5.155751 35 H 4.550463 3.809560 4.075327 5.572131 4.968421 36 H 3.361555 2.986910 5.339842 4.148427 3.837463 37 H 4.552373 4.617139 4.323421 5.521531 5.573069 38 H 3.982394 2.865928 4.858596 5.029571 4.178411 39 H 3.355177 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348576 4.590952 7.110553 3.981112 5.089845 43 H 7.567558 8.279111 2.219712 8.922198 9.548593 44 H 5.484115 4.605304 7.995035 5.958816 5.139716 45 H 9.245922 9.484269 2.740926 10.618174 10.833798 46 H 7.275072 6.488349 2.666107 8.525879 7.851140 47 H 11.234543 11.094393 4.655269 12.600882 12.476670 48 H 9.697487 8.689225 4.628206 10.915649 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711889 8.835276 0.000000 24 C 7.860930 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229767 8.000726 0.000000 26 C 8.956976 3.029838 11.059243 1.403628 9.169893 27 C 7.984255 3.768230 9.670132 1.403630 7.769423 28 C 10.004175 4.411477 12.148413 2.425153 10.005291 29 C 9.140224 4.951303 10.892676 2.426029 8.734043 30 C 10.089618 5.212501 12.076071 2.799649 9.809719 31 C 11.325044 6.617338 13.335417 4.228188 10.895688 32 H 4.797982 4.233725 4.857403 5.688928 5.924690 33 H 3.247194 3.775441 6.101288 4.632161 3.889984 34 H 2.645732 4.498242 5.139481 5.982711 4.132621 35 H 6.304932 4.871678 5.719030 4.864287 6.452184 36 H 5.961831 5.803172 4.322745 6.375334 6.415580 37 H 6.876244 4.697689 5.948852 5.370252 7.496907 38 H 3.670965 5.579698 5.075818 5.536912 3.128995 39 H 4.553977 7.206638 3.374994 7.310129 4.102672 40 H 4.638230 8.531015 2.164101 9.965674 5.933368 41 H 5.519537 9.390191 2.146743 9.746184 5.203541 42 H 1.080768 6.923093 4.803467 8.248604 3.149764 43 H 7.584812 1.081203 9.808189 2.945843 8.443517 44 H 3.135220 8.478620 5.778378 8.579188 1.081219 45 H 9.135713 2.738508 11.322701 2.164575 9.573106 46 H 7.326382 4.029116 8.748948 2.148171 7.002364 47 H 10.886921 5.076504 13.148642 3.409850 10.947500 48 H 9.442716 5.892873 11.027647 3.411086 8.807760 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732463 4.912496 6.826574 6.151806 7.009421 34 H 7.025626 6.429339 8.245563 7.742256 8.564309 35 H 6.188033 4.660915 7.125907 5.841565 6.979946 36 H 7.661231 6.340435 8.715631 7.574488 8.680468 37 H 6.510337 5.573555 7.606830 6.817815 7.743596 38 H 6.875140 5.164601 7.722435 6.240706 7.449137 39 H 8.704194 6.881850 9.575603 7.946619 9.241726 40 H 11.150187 10.190973 12.375735 11.515071 12.545960 41 H 11.133132 9.364071 12.047984 10.426528 11.729433 42 H 9.280002 8.532269 10.409113 9.746168 10.623598 43 H 2.927462 4.311193 4.259348 5.312272 5.292579 44 H 9.751031 8.197535 10.478147 9.043683 10.156623 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324345 3.300742 0.000000 34 H 9.927289 2.577937 1.778456 0.000000 35 H 8.219182 3.061659 4.289984 4.727910 0.000000 36 H 9.955372 2.501115 4.743218 4.519874 1.775655 37 H 9.049427 2.483798 4.906072 4.855775 1.774296 38 H 8.614383 4.033245 2.566966 3.473979 3.487209 39 H 10.381479 4.310806 4.507701 4.621127 3.491355 40 H 13.895617 4.521079 6.125970 4.662370 6.452091 41 H 12.859537 5.808994 6.569865 6.159168 5.525968 42 H 11.906834 4.727131 3.640900 2.544183 6.712120 43 H 6.626588 5.172265 4.590858 5.263721 5.934401 44 H 11.148282 6.857773 4.779966 5.184239 7.047462 45 H 4.583062 6.842584 5.943780 7.048329 6.647928 46 H 4.597579 5.563233 4.414573 5.917212 3.817510 47 H 2.673749 8.957178 7.721320 9.091392 8.142050 48 H 2.673390 8.041717 6.638642 8.268499 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134732 4.672885 2.394301 0.000000 40 H 4.960382 6.180205 6.006813 4.954214 0.000000 41 H 4.505682 6.274822 4.731284 2.501031 4.303223 42 H 6.195795 7.016217 4.496615 5.224563 4.234953 43 H 6.849167 5.674823 6.556664 8.261321 9.376366 44 H 7.091786 8.242649 3.647721 4.459272 6.724879 45 H 7.970258 6.712411 7.409658 9.223316 11.207302 46 H 5.513777 4.974131 4.243883 5.854389 9.416675 47 H 9.700536 8.515488 8.757883 10.637965 13.290576 48 H 7.821973 7.237316 6.325807 7.910762 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989436 0.000000 43 H 10.433082 7.587730 0.000000 44 H 5.408649 4.166922 9.274815 0.000000 45 H 11.589751 9.338264 2.281051 10.236610 0.000000 46 H 8.334829 7.937003 4.777705 7.401956 4.298911 47 H 13.105119 11.247275 4.716003 11.429518 2.459395 48 H 10.352025 10.137717 6.332127 8.997105 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354145039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811575388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3058 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2811 2472. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001175 -0.000001811 -0.000001653 2 9 0.000000782 -0.000001230 0.000000982 3 9 -0.000000734 0.000000861 0.000002728 4 8 -0.000000514 0.000000741 0.000000405 5 7 0.000000406 -0.000000713 0.000002286 6 7 0.000000228 -0.000000059 -0.000001368 7 7 -0.000000178 0.000000196 0.000002726 8 7 0.000000417 -0.000000255 0.000003919 9 7 -0.000000881 0.000001258 -0.000003433 10 6 0.000000053 -0.000000130 0.000000794 11 6 0.000000145 0.000000049 -0.000000601 12 6 0.000000606 -0.000000653 0.000001203 13 6 -0.000000170 0.000000332 0.000000880 14 6 -0.000000372 0.000000411 -0.000001299 15 6 0.000000467 -0.000000675 -0.000000844 16 6 0.000000148 -0.000000458 0.000001704 17 6 -0.000000873 0.000001101 0.000001429 18 6 0.000000335 -0.000000866 -0.000001966 19 6 0.000000090 -0.000000185 0.000001894 20 6 -0.000001126 0.000001304 0.000002097 21 6 0.000000773 -0.000001048 0.000003195 22 6 0.000001226 -0.000001521 -0.000001818 23 6 -0.000000343 0.000000773 0.000002059 24 6 0.000000363 -0.000000261 -0.000002208 25 6 -0.000000528 0.000000196 0.000003902 26 6 0.000000777 -0.000000736 -0.000002860 27 6 -0.000000396 0.000000671 -0.000002117 28 6 0.000000188 -0.000000442 -0.000003056 29 6 -0.000000644 0.000000959 -0.000002128 30 6 -0.000000260 0.000000565 -0.000002971 31 6 -0.000000673 0.000000881 -0.000003110 32 1 0.000000566 -0.000000736 -0.000000567 33 1 0.000000524 -0.000000774 0.000000914 34 1 0.000000894 -0.000001438 0.000001094 35 1 -0.000000717 0.000001114 -0.000001326 36 1 -0.000000588 0.000000846 -0.000000891 37 1 -0.000000235 0.000000386 -0.000002098 38 1 -0.000000615 0.000000865 0.000001324 39 1 -0.000001150 0.000001605 0.000001404 40 1 0.000000459 -0.000000700 0.000002046 41 1 -0.000001481 0.000002008 0.000002307 42 1 0.000000959 -0.000001487 0.000003177 43 1 0.000001608 -0.000002082 -0.000002249 44 1 -0.000000575 0.000000696 0.000004269 45 1 0.000001066 -0.000001462 -0.000003059 46 1 -0.000000620 0.000000959 -0.000001454 47 1 0.000000601 -0.000000747 -0.000003604 48 1 -0.000001183 0.000001691 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004269 RMS 0.000001479 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 0.000000055 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 5.73D-11 DEPred=-2.10D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.54439523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 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2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 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0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.642448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632405 2.627214 2 9 0 -3.562711 -1.019377 1.751035 3 9 0 -6.953517 -0.906450 -1.481365 4 8 0 -0.769920 0.276105 -1.203137 5 7 0 -2.139433 1.986225 0.764295 6 7 0 1.556490 -1.068170 0.257568 7 7 0 -1.855703 2.696801 -0.348970 8 7 0 -3.726981 3.486228 0.631594 9 7 0 8.614109 0.926908 -1.746283 10 6 0 -1.497958 -0.215972 -0.101474 11 6 0 -0.872975 -1.582261 0.305328 12 6 0 -1.382459 0.793790 1.068530 13 6 0 -2.971775 -0.418668 -0.466349 14 6 0 -0.802251 -2.536037 -0.888545 15 6 0 0.489476 -1.405546 0.914392 16 6 0 -3.934363 -0.804105 0.467471 17 6 0 -3.417760 -0.207634 -1.772130 18 6 0 2.656128 -0.963930 1.077845 19 6 0 -5.274467 -0.974702 0.158369 20 6 0 -4.752269 -0.367612 -2.134335 21 6 0 -3.261608 2.458915 1.325444 22 6 0 2.412122 -1.233211 2.402275 23 6 0 -5.660256 -0.748759 -1.156390 24 6 0 3.943303 -0.572076 0.491434 25 6 0 -2.836556 3.584768 -0.383161 26 6 0 5.139766 -0.644782 1.221750 27 6 0 3.983313 -0.109674 -0.833240 28 6 0 6.342739 -0.258795 0.652450 29 6 0 5.180890 0.277471 -1.414414 30 6 0 6.368250 0.205856 -0.671529 31 6 0 7.606022 0.603082 -1.263860 32 1 0 -1.530808 -2.008698 1.069484 33 1 0 -0.332044 1.063920 1.199471 34 1 0 -1.766350 0.383446 2.001112 35 1 0 -0.133950 -2.135087 -1.652017 36 1 0 -1.794052 -2.674812 -1.326885 37 1 0 -0.424306 -3.510995 -0.570028 38 1 0 -0.985775 1.225690 -1.277585 39 1 0 -2.686403 0.084243 -2.517601 40 1 0 -5.988679 -1.270759 0.917974 41 1 0 -5.088652 -0.201837 -3.152048 42 1 0 -3.687802 2.036069 2.224122 43 1 0 3.095439 -1.208837 3.239822 44 1 0 -2.900896 4.328213 -1.165582 45 1 0 5.137318 -1.016799 2.241271 46 1 0 3.057938 -0.056477 -1.396668 47 1 0 7.264294 -0.319378 1.222347 48 1 0 5.204619 0.636932 -2.438223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545433 4.266742 6.301802 0.000000 5 N 4.998361 3.468864 6.048633 2.944633 0.000000 6 N 2.562168 5.332828 8.687362 3.058255 4.821405 7 N 5.869615 4.597160 6.344560 2.787167 1.350844 8 N 7.094674 4.645494 5.845575 4.734484 2.188134 9 N 9.345171 12.817730 15.677448 9.422238 11.093413 10 C 3.815718 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105090 6.373537 2.395748 3.814270 12 C 3.593729 2.916657 6.358416 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826798 14 C 3.952744 4.109474 6.391014 2.829869 4.997078 15 C 1.749150 4.155637 7.834979 2.982945 4.293926 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233386 3.618375 3.615863 2.751147 3.588954 18 C 2.536709 6.255415 9.944754 4.298648 5.639071 19 C 6.554954 2.338522 2.347892 4.869205 4.354615 20 C 7.394585 4.115331 2.358433 4.140121 4.557359 21 C 5.884166 3.517144 5.730100 4.167360 1.340747 22 C 1.712500 6.014023 10.144192 5.040082 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624101 11.079008 5.079907 6.604470 25 C 7.016501 5.126426 6.190836 3.986301 2.087577 26 C 4.702662 8.726601 12.394466 6.453875 7.753592 27 C 4.966883 8.027984 10.984952 4.783187 6.665803 28 C 6.077045 9.995165 13.481953 7.370159 8.774956 29 C 6.285575 9.388954 12.192210 5.954561 7.826477 30 C 6.759458 10.295339 13.392630 7.158283 8.809766 31 C 8.183989 11.681719 14.639199 8.382542 10.049895 32 H 2.797386 2.360487 6.093238 3.311205 4.052526 33 H 3.241247 3.883499 7.410340 2.566109 2.075254 34 H 3.293709 2.292895 6.379512 3.357322 2.058593 35 H 4.400834 4.958021 6.931461 2.533732 5.181287 36 H 4.822367 3.916914 5.456285 3.126031 5.120311 37 H 3.893446 4.630883 7.088355 3.855178 5.911133 38 H 5.145007 4.566560 6.340465 0.976652 2.465485 39 H 6.427122 4.495236 4.501501 2.331852 3.832434 40 H 6.973147 2.577306 2.611601 5.841861 5.044627 41 H 8.347289 5.199720 2.601035 4.762155 5.368729 42 H 5.781130 3.094384 5.749256 4.832971 2.128620 43 H 2.449358 6.825199 11.106870 6.073380 6.613663 44 H 7.958110 6.127102 6.627605 4.578433 3.128764 45 H 4.435178 8.713831 12.651422 6.959240 8.009414 46 H 4.893488 7.393795 10.047828 3.847150 5.987909 47 H 6.780615 10.862484 14.484504 8.413453 9.693075 48 H 7.109491 9.856943 12.293001 6.111526 8.124765 6 7 8 9 10 6 N 0.000000 7 N 5.117222 0.000000 8 N 6.985521 2.255300 0.000000 9 N 7.603008 10.709901 12.826025 0.000000 10 C 3.191365 2.945077 4.383174 10.308515 0.000000 11 C 2.483722 4.438945 5.825923 10.025458 1.556547 12 C 3.572392 2.419652 3.596792 10.386158 1.549796 13 C 4.631533 3.311426 4.126019 11.733777 1.531782 14 C 3.005307 5.365026 6.865315 10.069536 2.546801 15 C 1.297598 4.891339 6.464359 8.861670 2.529223 16 C 5.501205 4.152559 4.298477 12.859287 2.570149 17 C 5.440897 3.591817 4.417932 12.085269 2.544956 18 C 1.375835 5.982756 7.794044 6.859192 4.382541 19 C 6.832317 5.042348 4.745372 14.146956 3.860726 20 C 6.783246 4.579110 4.853212 13.434524 3.840060 21 C 6.065869 2.199277 1.324150 12.361845 3.507360 22 C 2.314976 6.420956 7.943362 7.767966 4.753132 23 C 7.360892 5.196001 4.986938 14.384482 4.326827 24 C 2.449016 6.709718 8.678867 5.391731 5.485041 25 C 6.431114 1.323528 1.353623 11.833852 4.039407 26 C 3.734805 7.910115 9.799628 4.832235 6.781901 27 C 2.828082 6.496533 8.632780 4.832434 5.530924 28 C 4.870236 8.772277 10.743597 3.509834 7.876977 29 C 4.212191 7.516780 9.686715 3.509828 6.824538 30 C 5.063536 8.598969 10.694515 2.592083 7.898109 31 C 6.457914 9.733701 11.846612 1.163544 9.214361 32 H 3.327944 4.925372 5.933728 10.930035 2.141515 33 H 2.999925 2.717629 4.208997 9.419654 2.165626 34 H 4.023482 3.298860 3.917513 11.049536 2.202772 35 H 2.764492 5.292401 7.051520 9.268940 2.819168 36 H 4.039545 5.460252 6.747612 11.021711 2.763187 37 H 3.252055 6.374519 7.830242 10.137629 3.497063 38 H 3.752546 1.945063 4.033511 9.615962 1.929756 39 H 5.199208 3.495495 4.751182 11.358107 2.709280 40 H 7.576725 5.867552 5.275056 15.005647 4.724238 41 H 7.518905 5.168298 5.456365 13.820850 4.711612 42 H 6.403612 3.227065 2.154214 12.974258 3.908388 43 H 3.358867 7.255842 8.682851 7.738112 5.766224 44 H 7.142451 2.102567 2.149697 12.020874 4.873415 45 H 4.093903 8.330818 10.071946 5.636193 7.082137 46 H 2.452420 5.729056 7.918316 5.653346 4.739109 47 H 5.836995 9.733485 11.646448 3.491131 8.862295 48 H 4.845978 7.645665 9.864874 3.491059 7.149292 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827335 4.486850 17 C 3.561090 3.635196 1.395888 3.611519 4.890695 18 C 3.665199 4.404526 5.861326 4.277686 2.217232 19 C 4.445655 4.370775 2.449864 4.851237 5.829257 20 C 4.740912 4.791953 2.440275 4.675115 6.152068 21 C 4.803884 2.523855 3.402207 5.991638 5.401264 22 C 3.912913 4.504050 6.154579 4.781114 2.437224 23 C 5.074387 5.062535 2.795182 5.183273 6.522171 24 C 4.924596 5.528325 6.982778 5.318061 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135908 26 C 6.154003 6.680747 8.288420 6.583142 4.722120 27 C 5.200807 5.764069 6.971610 5.365811 4.115872 28 C 7.344290 7.807672 9.382827 7.655808 5.970288 29 C 6.562424 7.036274 8.237075 6.632523 5.501386 30 C 7.522430 7.965361 9.363130 7.679920 6.298551 31 C 8.895587 9.288122 10.656913 8.982983 7.708734 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618096 34 H 2.745507 1.088790 2.860910 4.219359 3.077370 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728879 39 H 3.746289 3.881244 2.131194 3.615207 4.907572 40 H 5.161666 5.049979 3.426969 5.635909 6.479559 41 H 5.624140 5.704420 3.426538 5.380071 7.007165 42 H 4.969641 2.862386 3.711747 6.238530 5.568641 43 H 4.949648 5.364383 7.153402 5.830683 3.498193 44 H 6.419481 4.448489 4.798628 7.183244 6.978317 45 H 6.339657 6.867391 8.570085 6.883482 4.849140 46 H 4.547184 5.149493 6.111801 4.616001 3.709175 47 H 8.285587 8.719470 10.374906 8.627781 6.868242 48 H 7.027733 7.464015 8.476792 6.967907 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620624 6.751774 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440351 4.090212 6.840816 4.147697 4.709713 22 C 6.648720 7.243273 1.373378 8.011591 8.524001 23 C 2.370378 2.387622 8.613962 1.388696 1.387837 24 C 7.881119 7.709850 1.467735 9.232568 9.085672 25 C 4.603364 4.080361 7.279750 5.198598 4.728411 26 C 9.106818 9.076655 2.508191 10.473579 10.449521 27 C 8.053799 7.461032 2.478592 9.350832 8.835711 28 C 10.293221 10.057264 3.777470 11.649726 11.440158 29 C 9.370120 8.619749 3.758572 10.646881 9.980084 30 C 10.414470 9.856383 4.267149 11.731807 11.230967 31 C 11.754070 11.065232 5.695662 13.054467 12.426879 32 H 2.755093 3.857355 4.315326 3.989267 4.830676 33 H 4.123354 4.468658 3.613327 5.446780 5.718561 34 H 2.909057 4.160996 4.714462 4.188932 5.155747 35 H 4.550481 3.809581 4.075327 5.572154 4.968447 36 H 3.361575 2.986911 5.339845 4.148450 3.837472 37 H 4.552379 4.617143 4.323436 5.521539 5.573076 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651727 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348612 4.590986 7.110512 3.981153 5.089884 43 H 7.567553 8.279120 2.219712 8.922191 9.548599 44 H 5.484123 4.605319 7.995014 5.958825 5.139732 45 H 9.245918 9.484277 2.740924 10.618169 10.833804 46 H 7.275041 6.488334 2.666108 8.525857 7.851133 47 H 11.234533 11.094398 4.655269 12.600874 12.476676 48 H 9.697455 8.689211 4.628207 10.915626 10.012046 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711919 8.835275 0.000000 24 C 7.860866 2.536321 9.745506 0.000000 25 C 2.089868 7.649850 5.229781 8.000672 0.000000 26 C 8.956939 3.029839 11.059242 1.403628 9.169871 27 C 7.984138 3.768227 9.670123 1.403630 7.769305 28 C 10.004117 4.411476 12.148410 2.425152 10.005245 29 C 9.140093 4.951299 10.892666 2.426028 8.733908 30 C 10.089516 5.212498 12.076065 2.799648 9.809621 31 C 11.324928 6.617334 13.335410 4.228187 10.895573 32 H 4.797994 4.233723 4.857396 5.688929 5.924695 33 H 3.247188 3.775447 6.101289 4.632104 3.889985 34 H 2.645731 4.498238 5.139476 5.982666 4.132621 35 H 6.304948 4.871668 5.719056 4.864297 6.452194 36 H 5.961856 5.803168 4.322763 6.375346 6.415588 37 H 6.876257 4.697681 5.948860 5.370285 7.496914 38 H 3.670970 5.579720 5.075816 5.536895 3.128999 39 H 4.554001 7.206652 3.374994 7.310134 4.102688 40 H 4.638256 8.531004 2.164101 9.965659 5.933378 41 H 5.519568 9.390200 2.146743 9.746192 5.203561 42 H 1.080768 6.923078 4.803509 8.248539 3.149763 43 H 7.584807 1.081203 9.808187 2.945840 8.443532 44 H 3.135220 8.478633 5.778391 8.579137 1.081218 45 H 9.135715 2.738512 11.322701 2.164574 9.573126 46 H 7.326237 4.029112 8.748936 2.148172 7.002208 47 H 10.886880 5.076504 13.148641 3.409850 10.947475 48 H 9.442553 5.892868 11.027635 3.411086 8.807583 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134508 8.076436 7.512870 8.386328 33 H 5.732439 4.912387 6.826531 6.151694 7.009340 34 H 7.025603 6.429257 8.245525 7.742170 8.564244 35 H 6.188023 4.660961 7.125907 5.841612 6.979970 36 H 7.661227 6.340471 8.715634 7.574527 8.680491 37 H 6.510341 5.573632 7.606850 6.817895 7.743649 38 H 6.875143 5.164541 7.722425 6.240641 7.449097 39 H 8.704203 6.881845 9.575610 7.946614 9.241727 40 H 11.150175 10.190952 12.375720 11.515048 12.545940 41 H 11.133141 9.364076 12.047994 10.426534 11.729441 42 H 9.279960 8.532156 10.409049 9.746041 10.623495 43 H 2.927464 4.311185 4.259347 5.312263 5.292572 44 H 9.751014 8.197416 10.478104 9.043544 10.156524 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324257 3.300744 0.000000 34 H 9.927217 2.577938 1.778457 0.000000 35 H 8.219210 3.061658 4.289973 4.727906 0.000000 36 H 9.955398 2.501118 4.743212 4.519876 1.775655 37 H 9.049486 2.483796 4.906066 4.855771 1.774296 38 H 8.614337 4.033244 2.566971 3.473979 3.487209 39 H 10.381478 4.310798 4.507704 4.621124 3.491372 40 H 13.895596 4.521075 6.125969 4.662365 6.452113 41 H 12.859545 5.808987 6.569869 6.159164 5.525995 42 H 11.906718 4.727150 3.640892 2.544184 6.712142 43 H 6.626580 5.172263 4.590871 5.263721 5.934390 44 H 11.148165 6.857777 4.779967 5.184239 7.047472 45 H 4.583062 6.842577 5.943792 7.048333 6.647897 46 H 4.597578 5.563241 4.414431 5.917110 3.817587 47 H 2.673750 8.957176 7.721295 9.091368 8.142039 48 H 2.673389 8.041725 6.638506 8.268395 6.066509 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983674 4.822040 0.000000 39 H 3.134721 4.672885 2.394301 0.000000 40 H 4.960409 6.180215 6.006812 4.954214 0.000000 41 H 4.505687 6.274828 4.731284 2.501032 4.303223 42 H 6.195832 7.016238 4.496623 5.224591 4.234993 43 H 6.849162 5.674812 6.556691 8.261336 9.376354 44 H 7.091790 8.242655 3.647723 4.459287 6.724887 45 H 7.970235 6.712383 7.409681 9.223328 11.207293 46 H 5.513833 4.974238 4.243789 5.854379 9.416651 47 H 9.700531 8.515492 8.757885 10.637975 13.290563 48 H 7.822028 7.237420 6.325716 7.910752 11.840323 41 42 43 44 45 41 H 0.000000 42 H 5.989474 0.000000 43 H 10.433091 7.587715 0.000000 44 H 5.408667 4.166922 9.274834 0.000000 45 H 11.589759 9.338257 2.281064 10.236635 0.000000 46 H 8.334831 7.936868 4.777696 7.401798 4.298912 47 H 13.105130 11.247226 4.716005 11.429497 2.459397 48 H 10.352029 10.137563 6.332116 8.996918 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359026563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816457829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2131 1022. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2447 949. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001393 -0.000001662 -0.000001149 2 9 0.000000923 -0.000001213 0.000001122 3 9 -0.000000622 0.000000900 0.000002709 4 8 -0.000000613 0.000000788 0.000000772 5 7 0.000000219 -0.000000316 0.000002441 6 7 0.000000040 -0.000000285 -0.000001497 7 7 -0.000000178 0.000000178 0.000002670 8 7 0.000000068 -0.000000765 0.000004355 9 7 -0.000000777 0.000001233 -0.000003441 10 6 -0.000000148 0.000000215 0.000000366 11 6 0.000000199 -0.000000530 -0.000000642 12 6 0.000000414 -0.000000824 0.000001225 13 6 -0.000000255 0.000000170 0.000001438 14 6 -0.000000394 0.000000734 -0.000001244 15 6 0.000000453 -0.000000553 -0.000001434 16 6 0.000000342 -0.000000271 0.000000943 17 6 -0.000000733 0.000001132 0.000001628 18 6 0.000000754 -0.000000503 -0.000001762 19 6 0.000000110 -0.000000189 0.000001872 20 6 -0.000000857 0.000001382 0.000001952 21 6 0.000000449 -0.000000843 0.000003217 22 6 0.000001072 -0.000001648 -0.000002018 23 6 -0.000000739 0.000000572 0.000002404 24 6 0.000000151 -0.000000317 -0.000002230 25 6 0.000000167 0.000000233 0.000003533 26 6 0.000000400 -0.000000779 -0.000002793 27 6 -0.000000366 0.000000495 -0.000001749 28 6 0.000000455 -0.000000280 -0.000003258 29 6 -0.000000667 0.000001014 -0.000002352 30 6 -0.000000338 0.000000460 -0.000002746 31 6 -0.000000538 0.000000955 -0.000003224 32 1 0.000000526 -0.000000751 -0.000000588 33 1 0.000000605 -0.000000858 0.000000865 34 1 0.000001020 -0.000001270 0.000001138 35 1 -0.000000780 0.000001038 -0.000001312 36 1 -0.000000576 0.000000837 -0.000000893 37 1 -0.000000196 0.000000332 -0.000002098 38 1 -0.000000608 0.000000768 0.000001287 39 1 -0.000001228 0.000001636 0.000001303 40 1 0.000000461 -0.000000694 0.000001991 41 1 -0.000001483 0.000002014 0.000002292 42 1 0.000001126 -0.000001570 0.000003042 43 1 0.000001508 -0.000002166 -0.000002226 44 1 -0.000000627 0.000000762 0.000004255 45 1 0.000001103 -0.000001402 -0.000003098 46 1 -0.000000688 0.000000934 -0.000001462 47 1 0.000000586 -0.000000721 -0.000003632 48 1 -0.000001127 0.000001631 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004355 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000065 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -5.46D-12 DEPred=-2.64D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-7.20393257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43047 0.56953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 -0.00000 0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 -0.00000 0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 0.00000 1.93593 A12 1.92269 0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 -0.00000 0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 0.00000 -0.00000 1.91742 A22 1.90173 0.00000 -0.00000 0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 0.00000 1.88250 A24 1.89995 0.00000 -0.00000 0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 0.00000 2.10625 A29 2.03462 0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 -0.00000 0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 -0.00000 0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 0.00000 2.15532 A42 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 0.00000 2.05817 A44 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 0.00000 2.06625 A52 2.12224 -0.00000 -0.00000 0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 -0.00000 0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10884 -0.00000 -0.00000 0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 0.00000 2.06871 A61 2.08500 0.00000 -0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A64 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 -0.00000 0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 0.00000 2.09973 A71 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 0.00000 2.10862 A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 -0.00000 0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A76 2.10122 0.00000 -0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 -0.00000 0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10231 A80 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 -0.00000 0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A84 3.14166 -0.00000 -0.00000 0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 -0.00000 0.00000 -0.00000 0.00513 D2 -3.12661 0.00000 0.00000 -0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 0.00000 -0.00000 0.00000 -0.00432 D4 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D5 -2.85325 -0.00000 -0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 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3.13664 D78 -0.00260 -0.00000 -0.00000 0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D80 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 -0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 -0.00000 0.00000 -0.00000 0.00294 D86 -3.12646 -0.00000 -0.00000 0.00000 -0.00000 -3.12646 D87 3.13054 0.00000 0.00000 0.00000 0.00000 3.13054 D88 0.00115 0.00000 0.00000 -0.00000 0.00000 0.00115 D89 -2.96799 -0.00000 -0.00002 -0.00000 -0.00002 -2.96801 D90 0.17563 -0.00000 -0.00002 -0.00000 -0.00002 0.17560 D91 0.18812 -0.00000 -0.00003 -0.00000 -0.00003 0.18809 D92 -2.95145 -0.00000 -0.00003 -0.00000 -0.00003 -2.95148 D93 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D94 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 -0.00000 -0.00000 0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.087794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632369 2.627219 2 9 0 -3.562717 -1.019394 1.751026 3 9 0 -6.953505 -0.906463 -1.481393 4 8 0 -0.769919 0.276133 -1.203118 5 7 0 -2.139457 1.986225 0.764320 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855723 2.696816 -0.348934 8 7 0 -3.727025 3.486206 0.631613 9 7 0 8.614129 0.926843 -1.746308 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582247 0.305329 12 6 0 -1.382475 0.793795 1.068549 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536015 -0.888551 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804114 0.467461 17 6 0 -3.417752 -0.207617 -1.772131 18 6 0 2.656133 -0.963915 1.077845 19 6 0 -5.274464 -0.974719 0.158350 20 6 0 -4.752258 -0.367602 -2.134345 21 6 0 -3.261647 2.458893 1.325459 22 6 0 2.412125 -1.233182 2.402277 23 6 0 -5.660248 -0.748766 -1.156409 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836589 3.584769 -0.383130 26 6 0 5.139769 -0.644749 1.221758 27 6 0 3.983330 -0.109721 -0.833260 28 6 0 6.342745 -0.258778 0.652452 29 6 0 5.180909 0.277409 -1.414440 30 6 0 6.368264 0.205824 -0.671544 31 6 0 7.606039 0.603032 -1.263881 32 1 0 -1.530800 -2.008693 1.069481 33 1 0 -0.332062 1.063932 1.199496 34 1 0 -1.766366 0.383441 2.001127 35 1 0 -0.133947 -2.135054 -1.652023 36 1 0 -1.794043 -2.674794 -1.326890 37 1 0 -0.424288 -3.510971 -0.570043 38 1 0 -0.985779 1.225718 -1.277559 39 1 0 -2.686394 0.084272 -2.517595 40 1 0 -5.988678 -1.270788 0.917949 41 1 0 -5.088636 -0.201820 -3.152058 42 1 0 -3.687846 2.036031 2.224126 43 1 0 3.095440 -1.208803 3.239826 44 1 0 -2.900929 4.328221 -1.165544 45 1 0 5.137316 -1.016728 2.241293 46 1 0 3.057958 -0.056548 -1.396696 47 1 0 7.264296 -0.319337 1.222358 48 1 0 5.204643 0.636832 -2.438261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545417 4.266741 6.301802 0.000000 5 N 4.998342 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058258 4.821428 7 N 5.869593 4.597160 6.344562 2.787169 1.350844 8 N 7.094657 4.645484 5.845554 4.734478 2.188133 9 N 9.345173 12.817752 15.677450 9.422252 11.093473 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814271 12 C 3.593711 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884151 3.517134 5.730083 4.167355 1.340747 22 C 1.712500 6.014031 10.144194 5.040070 5.810712 23 C 7.506174 3.595282 1.342758 4.996791 4.854415 24 C 3.975696 7.624115 11.079010 5.079910 6.604501 25 C 7.016481 5.126422 6.190828 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453871 7.753606 27 C 4.966884 8.028005 10.984955 4.783205 6.665866 28 C 6.077045 9.995178 13.481953 7.370160 8.774982 29 C 6.285576 9.388976 12.192213 5.954579 7.826545 30 C 6.759459 10.295358 13.392631 7.158293 8.809815 31 C 8.183990 11.681740 14.639201 8.382555 10.049951 32 H 2.797388 2.360487 6.093242 3.311205 4.052525 33 H 3.241225 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292897 6.379515 3.357321 2.058593 35 H 4.400844 4.958014 6.931445 2.533732 5.181286 36 H 4.822374 3.916902 5.456273 3.126039 5.120310 37 H 3.893463 4.630880 7.088350 3.855179 5.911133 38 H 5.144988 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832432 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781118 3.094367 5.749233 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073366 6.613658 44 H 7.958089 6.127099 6.627598 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959229 8.009407 46 H 4.893489 7.393819 10.047832 3.847179 5.987990 47 H 6.780615 10.862495 14.484504 8.413449 9.693090 48 H 7.109493 9.856968 12.293003 6.111553 8.124851 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985543 2.255300 0.000000 9 N 7.603008 10.709961 12.826104 0.000000 10 C 3.191374 2.945079 4.383167 10.308533 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572413 2.419651 3.596792 10.386203 1.549796 13 C 4.631538 3.311428 4.126005 11.733789 1.531782 14 C 3.005299 5.365028 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152560 4.298463 12.859302 2.570149 17 C 5.440898 3.591818 4.417914 12.085273 2.544956 18 C 1.375836 5.982767 7.794063 6.859192 4.382545 19 C 6.832321 5.042350 4.745355 14.146967 3.860726 20 C 6.783245 4.579112 4.853191 13.434525 3.840059 21 C 6.065891 2.199277 1.324150 12.361917 3.507353 22 C 2.314976 6.420948 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986918 14.384487 4.326827 24 C 2.449016 6.709744 8.678903 5.391732 5.485050 25 C 6.431133 1.323528 1.353623 11.833924 4.039404 26 C 3.734807 7.910123 9.799648 4.832235 6.781904 27 C 2.828079 6.496596 8.632851 4.832435 5.530944 28 C 4.870237 8.772297 10.743632 3.509834 7.876984 29 C 4.212189 7.516850 9.686796 3.509829 6.824559 30 C 5.063536 8.599017 10.694578 2.592083 7.898124 31 C 6.457914 9.733756 11.846685 1.163544 9.214378 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999953 2.717626 4.209000 9.419707 2.165626 34 H 4.023503 3.298860 3.917513 11.049580 2.202773 35 H 2.764487 5.292403 7.051509 9.268923 2.819166 36 H 4.039540 5.460256 6.747598 11.021694 2.763188 37 H 3.252039 6.374521 7.830233 10.137592 3.497063 38 H 3.752555 1.945065 4.033507 9.615991 1.929756 39 H 5.199207 3.495496 4.751166 11.358108 2.709281 40 H 7.576730 5.867554 5.275041 15.005660 4.724238 41 H 7.518902 5.168299 5.456343 13.820846 4.711611 42 H 6.403633 3.227065 2.154215 12.974330 3.908379 43 H 3.358867 7.255830 8.682851 7.738116 5.766218 44 H 7.142469 2.102567 2.149697 12.020949 4.873413 45 H 4.093908 8.330803 10.071943 5.636192 7.082134 46 H 2.452414 5.729143 7.918405 5.653347 4.739137 47 H 5.836997 9.733494 11.646471 3.491130 8.862298 48 H 4.845975 7.645757 9.864977 3.491060 7.149319 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152066 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522171 24 C 4.924596 5.528351 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680759 8.288422 6.583144 4.722122 27 C 5.200804 5.764120 6.971623 5.365785 4.115870 28 C 7.344291 7.807693 9.382832 7.655804 5.970289 29 C 6.562422 7.036327 8.237088 6.632496 5.501385 30 C 7.522430 7.965399 9.363140 7.679904 6.298551 31 C 8.895587 9.288165 10.656924 8.982966 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624139 5.704419 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568644 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339662 6.867386 8.570084 6.883495 4.849144 46 H 4.547179 5.149559 6.111819 4.615962 3.709171 47 H 8.285589 8.719483 10.374908 8.627783 6.868244 48 H 7.027730 7.464079 8.476809 6.967871 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090197 6.840837 4.147682 4.709696 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085671 25 C 4.603358 4.080351 7.279765 5.198592 4.728401 26 C 9.106824 9.076652 2.508191 10.473584 10.449518 27 C 8.053814 7.461037 2.478592 9.350842 8.835712 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370135 8.619755 3.758572 10.646892 9.980086 30 C 10.414482 9.856385 4.267149 11.731816 11.230966 31 C 11.754084 11.065236 5.695662 13.054478 12.426880 32 H 2.755096 3.857359 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155749 35 H 4.550470 3.809569 4.075327 5.572140 4.968432 36 H 3.361564 2.986910 5.339843 4.148437 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590968 7.110536 3.981131 5.089862 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484119 4.605311 7.995026 5.958820 5.139723 45 H 9.245921 9.484272 2.740925 10.618172 10.833801 46 H 7.275059 6.488343 2.666108 8.525870 7.851137 47 H 11.234539 11.094395 4.655269 12.600879 12.476673 48 H 9.697473 8.689219 4.628206 10.915639 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860903 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229773 8.000703 0.000000 26 C 8.956960 3.029839 11.059243 1.403628 9.169884 27 C 7.984205 3.768229 9.670128 1.403630 7.769373 28 C 10.004150 4.411477 12.148411 2.425153 10.005271 29 C 9.140168 4.951301 10.892672 2.426028 8.733986 30 C 10.089575 5.212500 12.076068 2.799649 9.809677 31 C 11.324994 6.617336 13.335414 4.228188 10.895639 32 H 4.797987 4.233724 4.857400 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632137 3.889984 34 H 2.645731 4.498241 5.139478 5.982692 4.132621 35 H 6.304939 4.871674 5.719041 4.864291 6.452189 36 H 5.961842 5.803170 4.322752 6.375339 6.415584 37 H 6.876250 4.697686 5.948855 5.370266 7.496910 38 H 3.670967 5.579707 5.075817 5.536905 3.128997 39 H 4.553988 7.206644 3.374994 7.310131 4.102679 40 H 4.638241 8.531011 2.164101 9.965668 5.933372 41 H 5.519551 9.390195 2.146743 9.746187 5.203550 42 H 1.080768 6.923087 4.803486 8.248576 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443524 44 H 3.135220 8.478626 5.778384 8.579166 1.081219 45 H 9.135714 2.738510 11.322701 2.164574 9.573115 46 H 7.326320 4.029115 8.748943 2.148171 7.002298 47 H 10.886904 5.076504 13.148642 3.409850 10.947489 48 H 9.442646 5.892871 11.027642 3.411086 8.807685 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732453 4.912450 6.826556 6.151759 7.009387 34 H 7.025616 6.429304 8.245547 7.742220 8.564282 35 H 6.188029 4.660935 7.125907 5.841585 6.979956 36 H 7.661229 6.340450 8.715632 7.574505 8.680478 37 H 6.510338 5.573588 7.606838 6.817849 7.743619 38 H 6.875141 5.164575 7.722431 6.240679 7.449120 39 H 8.704197 6.881848 9.575606 7.946616 9.241726 40 H 11.150182 10.190964 12.375729 11.515061 12.545951 41 H 11.133136 9.364073 12.047988 10.426530 11.729436 42 H 9.279984 8.532221 10.409086 9.746114 10.623554 43 H 2.927463 4.311189 4.259348 5.312268 5.292576 44 H 9.751024 8.197485 10.478129 9.043624 10.156580 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324308 3.300743 0.000000 34 H 9.927259 2.577937 1.778457 0.000000 35 H 8.219194 3.061658 4.289980 4.727908 0.000000 36 H 9.955383 2.501116 4.743215 4.519874 1.775655 37 H 9.049452 2.483797 4.906069 4.855773 1.774296 38 H 8.614364 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310802 4.507702 4.621126 3.491362 40 H 13.895608 4.521078 6.125969 4.662368 6.452100 41 H 12.859540 5.808991 6.569867 6.159166 5.525979 42 H 11.906784 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590864 5.263722 5.934396 44 H 11.148232 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842581 5.943785 7.048331 6.647915 46 H 4.597579 5.563237 4.414513 5.917169 3.817543 47 H 2.673750 8.957177 7.721309 9.091383 8.142045 48 H 2.673390 8.041720 6.638584 8.268455 6.066471 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822040 0.000000 39 H 3.134728 4.672885 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496618 5.224576 4.234972 43 H 6.849165 5.674818 6.556676 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459279 6.724883 45 H 7.970248 6.712399 7.409668 9.223321 11.207299 46 H 5.513801 4.974177 4.243843 5.854385 9.416665 47 H 9.700534 8.515489 8.757884 10.637969 13.290571 48 H 7.821996 7.237360 6.325768 7.910757 11.840338 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433086 7.587724 0.000000 44 H 5.408657 4.166922 9.274823 0.000000 45 H 11.589754 9.338261 2.281057 10.236621 0.000000 46 H 8.334830 7.936946 4.777701 7.401889 4.298911 47 H 13.105124 11.247254 4.716004 11.429509 2.459396 48 H 10.352026 10.137652 6.332123 8.997025 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355835927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813266703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3537 2979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001254 -0.000001751 -0.000001433 2 9 0.000000845 -0.000001213 0.000001013 3 9 -0.000000683 0.000000879 0.000002724 4 8 -0.000000571 0.000000776 0.000000572 5 7 0.000000452 -0.000000577 0.000002275 6 7 0.000000144 -0.000000160 -0.000001381 7 7 -0.000000261 0.000000183 0.000002731 8 7 0.000000277 -0.000000388 0.000004008 9 7 -0.000000827 0.000001258 -0.000003436 10 6 -0.000000010 0.000000036 0.000000604 11 6 0.000000198 -0.000000204 -0.000000577 12 6 0.000000495 -0.000000723 0.000001206 13 6 -0.000000180 0.000000266 0.000001136 14 6 -0.000000378 0.000000549 -0.000001274 15 6 0.000000462 -0.000000622 -0.000001139 16 6 0.000000250 -0.000000394 0.000001458 17 6 -0.000000865 0.000001118 0.000001464 18 6 0.000000527 -0.000000700 -0.000001861 19 6 0.000000074 -0.000000185 0.000001875 20 6 -0.000001004 0.000001333 0.000002050 21 6 0.000000610 -0.000000947 0.000003221 22 6 0.000001190 -0.000001567 -0.000001967 23 6 -0.000000505 0.000000698 0.000002163 24 6 0.000000226 -0.000000297 -0.000002218 25 6 -0.000000229 0.000000182 0.000003793 26 6 0.000000611 -0.000000763 -0.000002839 27 6 -0.000000387 0.000000593 -0.000001932 28 6 0.000000317 -0.000000380 -0.000003125 29 6 -0.000000696 0.000000990 -0.000002244 30 6 -0.000000314 0.000000506 -0.000002835 31 6 -0.000000571 0.000000921 -0.000003188 32 1 0.000000535 -0.000000742 -0.000000581 33 1 0.000000560 -0.000000816 0.000000891 34 1 0.000000946 -0.000001371 0.000001125 35 1 -0.000000741 0.000001082 -0.000001328 36 1 -0.000000593 0.000000841 -0.000000898 37 1 -0.000000217 0.000000357 -0.000002096 38 1 -0.000000610 0.000000816 0.000001310 39 1 -0.000001178 0.000001616 0.000001360 40 1 0.000000457 -0.000000697 0.000002029 41 1 -0.000001475 0.000002006 0.000002316 42 1 0.000001016 -0.000001549 0.000003165 43 1 0.000001561 -0.000002122 -0.000002236 44 1 -0.000000597 0.000000708 0.000004282 45 1 0.000001083 -0.000001442 -0.000003080 46 1 -0.000000643 0.000000954 -0.000001453 47 1 0.000000593 -0.000000738 -0.000003627 48 1 -0.000001151 0.000001676 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004282 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000017 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 1.36D-12 DEPred=-3.09D-11 R=-4.42D-02 Trust test=-4.42D-02 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.04735263D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.284261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632390 2.627216 2 9 0 -3.562714 -1.019383 1.751032 3 9 0 -6.953512 -0.906455 -1.481376 4 8 0 -0.769920 0.276116 -1.203129 5 7 0 -2.139442 1.986225 0.764305 6 7 0 1.556493 -1.068168 0.257568 7 7 0 -1.855711 2.696807 -0.348956 8 7 0 -3.726999 3.486219 0.631600 9 7 0 8.614117 0.926883 -1.746293 10 6 0 -1.497959 -0.215966 -0.101470 11 6 0 -0.872973 -1.582256 0.305329 12 6 0 -1.382466 0.793792 1.068537 13 6 0 -2.971774 -0.418665 -0.466349 14 6 0 -0.802248 -2.536029 -0.888547 15 6 0 0.489478 -1.405539 0.914393 16 6 0 -3.934363 -0.804108 0.467467 17 6 0 -3.417756 -0.207628 -1.772131 18 6 0 2.656130 -0.963924 1.077845 19 6 0 -5.274465 -0.974708 0.158362 20 6 0 -4.752264 -0.367609 -2.134339 21 6 0 -3.261624 2.458906 1.325449 22 6 0 2.412124 -1.233200 2.402276 23 6 0 -5.660252 -0.748762 -1.156397 24 6 0 3.943306 -0.572076 0.491433 25 6 0 -2.836569 3.584768 -0.383150 26 6 0 5.139767 -0.644771 1.221752 27 6 0 3.983319 -0.109690 -0.833247 28 6 0 6.342742 -0.258790 0.652450 29 6 0 5.180897 0.277449 -1.414424 30 6 0 6.368255 0.205844 -0.671535 31 6 0 7.606029 0.603063 -1.263868 32 1 0 -1.530805 -2.008696 1.069483 33 1 0 -0.332051 1.063925 1.199481 34 1 0 -1.766356 0.383445 2.001118 35 1 0 -0.133949 -2.135074 -1.652019 36 1 0 -1.794049 -2.674805 -1.326886 37 1 0 -0.424299 -3.510986 -0.570033 38 1 0 -0.985776 1.225701 -1.277575 39 1 0 -2.686399 0.084254 -2.517598 40 1 0 -5.988679 -1.270770 0.917964 41 1 0 -5.088645 -0.201831 -3.152052 42 1 0 -3.687821 2.036054 2.224122 43 1 0 3.095439 -1.208823 3.239823 44 1 0 -2.900908 4.328216 -1.165568 45 1 0 5.137318 -1.016776 2.241278 46 1 0 3.057945 -0.056501 -1.396677 47 1 0 7.264296 -0.319366 1.222350 48 1 0 5.204628 0.636897 -2.438236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545427 4.266742 6.301802 0.000000 5 N 4.998353 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332832 8.687362 3.058256 4.821415 7 N 5.869606 4.597160 6.344561 2.787168 1.350844 8 N 7.094667 4.645489 5.845566 4.734481 2.188134 9 N 9.345172 12.817739 15.677448 9.422243 11.093437 10 C 3.815714 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593722 2.916656 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109472 6.391010 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298646 5.639078 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884160 3.517139 5.730092 4.167358 1.340747 22 C 1.712500 6.014027 10.144193 5.040077 5.810714 23 C 7.506173 3.595282 1.342758 4.996790 4.854416 24 C 3.975696 7.624107 11.079009 5.079908 6.604483 25 C 7.016493 5.126424 6.190833 3.986300 2.087577 26 C 4.702662 8.726606 12.394466 6.453874 7.753599 27 C 4.966883 8.027992 10.984953 4.783193 6.665826 28 C 6.077045 9.995170 13.481953 7.370160 8.774967 29 C 6.285575 9.388962 12.192211 5.954567 7.826503 30 C 6.759458 10.295346 13.392630 7.158287 8.809785 31 C 8.183989 11.681727 14.639200 8.382547 10.049917 32 H 2.797387 2.360488 6.093240 3.311205 4.052526 33 H 3.241238 3.883499 7.410340 2.566107 2.075254 34 H 3.293704 2.292895 6.379514 3.357321 2.058593 35 H 4.400839 4.958019 6.931454 2.533732 5.181287 36 H 4.822370 3.916909 5.456280 3.126034 5.120311 37 H 3.893453 4.630883 7.088353 3.855178 5.911134 38 H 5.144999 4.566560 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832434 40 H 6.973149 2.577306 2.611601 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781125 3.094375 5.749244 4.832968 2.128620 43 H 2.449357 6.825203 11.106871 6.073374 6.613661 44 H 7.958102 6.127100 6.627603 4.578432 3.128764 45 H 4.435178 8.713834 12.651423 6.959236 8.009414 46 H 4.893488 7.393804 10.047829 3.847160 5.987938 47 H 6.780615 10.862489 14.484504 8.413452 9.693083 48 H 7.109492 9.856952 12.293001 6.111536 8.124796 6 7 8 9 10 6 N 0.000000 7 N 5.117230 0.000000 8 N 6.985530 2.255300 0.000000 9 N 7.603009 10.709924 12.826056 0.000000 10 C 3.191368 2.945078 4.383171 10.308522 0.000000 11 C 2.483722 4.438946 5.825920 10.025458 1.556547 12 C 3.572401 2.419652 3.596792 10.386176 1.549796 13 C 4.631535 3.311427 4.126012 11.733782 1.531782 14 C 3.005304 5.365027 6.865310 10.069529 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501208 4.152560 4.298470 12.859293 2.570149 17 C 5.440897 3.591818 4.417924 12.085270 2.544956 18 C 1.375835 5.982760 7.794052 6.859192 4.382542 19 C 6.832318 5.042349 4.745364 14.146960 3.860726 20 C 6.783245 4.579112 4.853203 13.434524 3.840060 21 C 6.065878 2.199277 1.324150 12.361874 3.507357 22 C 2.314976 6.420953 7.943364 7.767966 4.753130 23 C 7.360892 5.196003 4.986929 14.384484 4.326827 24 C 2.449016 6.709728 8.678882 5.391731 5.485044 25 C 6.431122 1.323528 1.353623 11.833880 4.039406 26 C 3.734805 7.910119 9.799638 4.832235 6.781902 27 C 2.828081 6.496556 8.632806 4.832435 5.530931 28 C 4.870236 8.772286 10.743613 3.509834 7.876980 29 C 4.212190 7.516806 9.686745 3.509829 6.824546 30 C 5.063536 8.598987 10.694540 2.592083 7.898115 31 C 6.457914 9.733722 11.846641 1.163544 9.214367 32 H 3.327944 4.925372 5.933725 10.930035 2.141516 33 H 2.999937 2.717627 4.208999 9.419675 2.165626 34 H 4.023491 3.298860 3.917513 11.049554 2.202772 35 H 2.764490 5.292402 7.051515 9.268934 2.819167 36 H 4.039543 5.460254 6.747606 11.021705 2.763187 37 H 3.252048 6.374520 7.830237 10.137614 3.497063 38 H 3.752550 1.945064 4.033509 9.615973 1.929756 39 H 5.199207 3.495496 4.751175 11.358107 2.709281 40 H 7.576727 5.867553 5.275049 15.005652 4.724238 41 H 7.518903 5.168300 5.456356 13.820848 4.711611 42 H 6.403620 3.227065 2.154215 12.974287 3.908384 43 H 3.358867 7.255837 8.682852 7.738113 5.766222 44 H 7.142458 2.102567 2.149697 12.020903 4.873414 45 H 4.093905 8.330814 10.071948 5.636192 7.082137 46 H 2.452418 5.729087 7.918348 5.653346 4.739119 47 H 5.836996 9.733490 11.646460 3.491131 8.862296 48 H 4.845977 7.645698 9.864912 3.491059 7.149302 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827332 4.486851 17 C 3.561090 3.635195 1.395888 3.611517 4.890694 18 C 3.665199 4.404533 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851234 5.829258 20 C 4.740912 4.791953 2.440275 4.675112 6.152067 21 C 4.803882 2.523855 3.402201 5.991634 5.401266 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183269 6.522171 24 C 4.924596 5.528335 6.982780 5.318058 3.578056 25 C 5.570264 3.465741 4.006580 6.469779 6.135908 26 C 6.154003 6.680753 8.288421 6.583142 4.722121 27 C 5.200806 5.764088 6.971614 5.365802 4.115871 28 C 7.344290 7.807681 9.382829 7.655806 5.970288 29 C 6.562423 7.036294 8.237079 6.632513 5.501386 30 C 7.522430 7.965376 9.363134 7.679914 6.298551 31 C 8.895587 9.288139 10.656917 8.982977 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745508 1.088790 2.860911 4.219359 3.077373 35 H 2.164018 4.187897 3.522091 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786243 3.728877 39 H 3.746289 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624139 5.704420 3.426537 5.380068 7.007164 42 H 4.969637 2.862385 3.711738 6.238523 5.568642 43 H 4.949647 5.364381 7.153401 5.830684 3.498193 44 H 6.419481 4.448488 4.798627 7.183243 6.978317 45 H 6.339658 6.867391 8.570085 6.883486 4.849142 46 H 4.547183 5.149517 6.111807 4.615988 3.709174 47 H 8.285588 8.719476 10.374907 8.627781 6.868243 48 H 7.027732 7.464039 8.476798 6.967894 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440344 4.090205 6.840825 4.147689 4.709706 22 C 6.648722 7.243271 1.373378 8.011593 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881122 7.709850 1.467735 9.232571 9.085672 25 C 4.603361 4.080357 7.279756 5.198596 4.728408 26 C 9.106820 9.076654 2.508191 10.473581 10.449519 27 C 8.053805 7.461033 2.478592 9.350835 8.835711 28 C 10.293225 10.057263 3.777470 11.649728 11.440157 29 C 9.370125 8.619751 3.758572 10.646885 9.980084 30 C 10.414474 9.856384 4.267149 11.731811 11.230966 31 C 11.754076 11.065233 5.695662 13.054472 12.426879 32 H 2.755095 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468658 3.613335 5.446780 5.718560 34 H 2.909059 4.160997 4.714469 4.188933 5.155748 35 H 4.550476 3.809576 4.075327 5.572148 4.968440 36 H 3.361570 2.986910 5.339844 4.148444 3.837470 37 H 4.552378 4.617142 4.323433 5.521537 5.573074 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348602 4.590977 7.110522 3.981142 5.089874 43 H 7.567554 8.279118 2.219712 8.922193 9.548598 44 H 5.484121 4.605316 7.995019 5.958823 5.139729 45 H 9.245920 9.484275 2.740924 10.618170 10.833803 46 H 7.275048 6.488337 2.666108 8.525861 7.851134 47 H 11.234535 11.094397 4.655269 12.600876 12.476674 48 H 9.697461 8.689213 4.628206 10.915630 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711911 8.835275 0.000000 24 C 7.860881 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229778 8.000684 0.000000 26 C 8.956950 3.029839 11.059242 1.403628 9.169878 27 C 7.984163 3.768228 9.670125 1.403630 7.769330 28 C 10.004132 4.411477 12.148410 2.425153 10.005256 29 C 9.140122 4.951299 10.892668 2.426028 8.733937 30 C 10.089540 5.212498 12.076066 2.799648 9.809643 31 C 11.324955 6.617335 13.335411 4.228187 10.895599 32 H 4.797991 4.233724 4.857398 5.688929 5.924694 33 H 3.247189 3.775446 6.101289 4.632117 3.889984 34 H 2.645731 4.498240 5.139477 5.982676 4.132621 35 H 6.304944 4.871670 5.719050 4.864295 6.452192 36 H 5.961849 5.803168 4.322758 6.375343 6.415586 37 H 6.876254 4.697683 5.948858 5.370277 7.496912 38 H 3.670969 5.579715 5.075817 5.536898 3.128998 39 H 4.553995 7.206648 3.374994 7.310132 4.102685 40 H 4.638248 8.531007 2.164101 9.965663 5.933375 41 H 5.519560 9.390198 2.146743 9.746189 5.203557 42 H 1.080768 6.923083 4.803498 8.248554 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443529 44 H 3.135220 8.478630 5.778388 8.579148 1.081218 45 H 9.135718 2.738511 11.322701 2.164574 9.573124 46 H 7.326267 4.029113 8.748938 2.148172 7.002240 47 H 10.886892 5.076504 13.148641 3.409850 10.947482 48 H 9.442588 5.892869 11.027637 3.411086 8.807620 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732446 4.912410 6.826542 6.151718 7.009359 34 H 7.025609 6.429275 8.245535 7.742189 8.564259 35 H 6.188025 4.660952 7.125907 5.841602 6.979965 36 H 7.661227 6.340464 8.715633 7.574519 8.680486 37 H 6.510339 5.573616 7.606844 6.817878 7.743637 38 H 6.875143 5.164553 7.722428 6.240655 7.449106 39 H 8.704200 6.881845 9.575608 7.946614 9.241726 40 H 11.150178 10.190957 12.375724 11.515053 12.545945 41 H 11.133139 9.364074 12.047991 10.426532 11.729439 42 H 9.279972 8.532181 10.409066 9.746069 10.623519 43 H 2.927464 4.311186 4.259347 5.312265 5.292573 44 H 9.751019 8.197441 10.478115 9.043574 10.156546 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324277 3.300744 0.000000 34 H 9.927234 2.577938 1.778457 0.000000 35 H 8.219204 3.061658 4.289976 4.727907 0.000000 36 H 9.955393 2.501117 4.743213 4.519876 1.775655 37 H 9.049473 2.483796 4.906067 4.855772 1.774296 38 H 8.614347 4.033244 2.566970 3.473979 3.487209 39 H 10.381477 4.310799 4.507703 4.621125 3.491367 40 H 13.895601 4.521077 6.125969 4.662366 6.452108 41 H 12.859542 5.808988 6.569868 6.159165 5.525987 42 H 11.906745 4.727145 3.640895 2.544184 6.712136 43 H 6.626582 5.172264 4.590869 5.263722 5.934393 44 H 11.148190 6.857776 4.779967 5.184239 7.047469 45 H 4.583062 6.842578 5.943791 7.048334 6.647903 46 H 4.597578 5.563240 4.414460 5.917132 3.817572 47 H 2.673750 8.957176 7.721302 9.091375 8.142041 48 H 2.673390 8.041723 6.638535 8.268417 6.066495 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822040 0.000000 39 H 3.134724 4.672885 2.394301 0.000000 40 H 4.960402 6.180213 6.006812 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195823 7.016232 4.496620 5.224584 4.234982 43 H 6.849163 5.674814 6.556685 8.261332 9.376357 44 H 7.091789 8.242654 3.647722 4.459285 6.724885 45 H 7.970239 6.712387 7.409677 9.223325 11.207296 46 H 5.513822 4.974216 4.243808 5.854380 9.416656 47 H 9.700531 8.515490 8.757885 10.637972 13.290567 48 H 7.822017 7.237398 6.325735 7.910753 11.840329 41 42 43 44 45 41 H 0.000000 42 H 5.989464 0.000000 43 H 10.433089 7.587720 0.000000 44 H 5.408664 4.166922 9.274830 0.000000 45 H 11.589757 9.338262 2.281062 10.236631 0.000000 46 H 8.334830 7.936896 4.777697 7.401830 4.298911 47 H 13.105127 11.247240 4.716005 11.429504 2.459396 48 H 10.352027 10.137596 6.332118 8.996957 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358029777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815460805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2609 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001336 -0.000001726 -0.000001272 2 9 0.000000882 -0.000001218 0.000001047 3 9 -0.000000669 0.000000884 0.000002709 4 8 -0.000000572 0.000000802 0.000000682 5 7 0.000000279 -0.000000446 0.000002382 6 7 0.000000144 -0.000000209 -0.000001442 7 7 -0.000000138 0.000000190 0.000002718 8 7 0.000000215 -0.000000611 0.000004218 9 7 -0.000000862 0.000001226 -0.000003412 10 6 -0.000000112 0.000000115 0.000000470 11 6 0.000000159 -0.000000355 -0.000000611 12 6 0.000000450 -0.000000771 0.000001203 13 6 -0.000000256 0.000000213 0.000001299 14 6 -0.000000391 0.000000634 -0.000001258 15 6 0.000000456 -0.000000575 -0.000001275 16 6 0.000000297 -0.000000326 0.000001170 17 6 -0.000000759 0.000001120 0.000001589 18 6 0.000000626 -0.000000633 -0.000001830 19 6 0.000000128 -0.000000189 0.000001889 20 6 -0.000000940 0.000001363 0.000001987 21 6 0.000000535 -0.000000904 0.000003207 22 6 0.000001126 -0.000001576 -0.000002001 23 6 -0.000000619 0.000000629 0.000002307 24 6 0.000000207 -0.000000304 -0.000002219 25 6 -0.000000106 0.000000210 0.000003634 26 6 0.000000454 -0.000000763 -0.000002834 27 6 -0.000000390 0.000000521 -0.000001797 28 6 0.000000363 -0.000000382 -0.000003053 29 6 -0.000000805 0.000000998 -0.000002364 30 6 -0.000000422 0.000000449 -0.000002755 31 6 -0.000000293 0.000001023 -0.000003329 32 1 0.000000535 -0.000000748 -0.000000585 33 1 0.000000587 -0.000000829 0.000000879 34 1 0.000000983 -0.000001325 0.000001138 35 1 -0.000000755 0.000001064 -0.000001325 36 1 -0.000000580 0.000000841 -0.000000892 37 1 -0.000000206 0.000000349 -0.000002097 38 1 -0.000000605 0.000000791 0.000001287 39 1 -0.000001210 0.000001631 0.000001331 40 1 0.000000458 -0.000000699 0.000002004 41 1 -0.000001484 0.000002015 0.000002297 42 1 0.000001079 -0.000001552 0.000003079 43 1 0.000001523 -0.000002139 -0.000002234 44 1 -0.000000603 0.000000738 0.000004265 45 1 0.000001101 -0.000001400 -0.000003092 46 1 -0.000000649 0.000000935 -0.000001463 47 1 0.000000618 -0.000000711 -0.000003629 48 1 -0.000001115 0.000001647 -0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000045 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.73D-12 DEPred=-3.28D-12 R= 8.31D-01 Trust test= 8.31D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.06499831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 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3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.815773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632329 2.627223 2 9 0 -3.562723 -1.019418 1.751014 3 9 0 -6.953492 -0.906477 -1.481425 4 8 0 -0.769916 0.276165 -1.203095 5 7 0 -2.139483 1.986225 0.764350 6 7 0 1.556505 -1.068157 0.257565 7 7 0 -1.855745 2.696832 -0.348893 8 7 0 -3.727074 3.486183 0.631635 9 7 0 8.614152 0.926771 -1.746336 10 6 0 -1.497962 -0.215943 -0.101452 11 6 0 -0.872964 -1.582233 0.305328 12 6 0 -1.382493 0.793799 1.068572 13 6 0 -2.971771 -0.418653 -0.466350 14 6 0 -0.802231 -2.535989 -0.888560 15 6 0 0.489486 -1.405511 0.914393 16 6 0 -3.934363 -0.804126 0.467449 17 6 0 -3.417743 -0.207597 -1.772132 18 6 0 2.656140 -0.963900 1.077844 19 6 0 -5.274461 -0.974738 0.158329 20 6 0 -4.752245 -0.367589 -2.134356 21 6 0 -3.261689 2.458869 1.325477 22 6 0 2.412127 -1.233149 2.402279 23 6 0 -5.660238 -0.748773 -1.156430 24 6 0 3.943320 -0.572075 0.491426 25 6 0 -2.836623 3.584770 -0.383094 26 6 0 5.139771 -0.644706 1.221768 27 6 0 3.983349 -0.109780 -0.833285 28 6 0 6.342751 -0.258753 0.652456 29 6 0 5.180931 0.277331 -1.414471 30 6 0 6.368280 0.205788 -0.671561 31 6 0 7.606058 0.602977 -1.263904 32 1 0 -1.530792 -2.008689 1.069477 33 1 0 -0.332083 1.063944 1.199527 34 1 0 -1.766384 0.383434 2.001144 35 1 0 -0.133942 -2.135016 -1.652031 36 1 0 -1.794032 -2.674774 -1.326896 37 1 0 -0.424267 -3.510945 -0.570062 38 1 0 -0.985783 1.225749 -1.277529 39 1 0 -2.686384 0.084308 -2.517588 40 1 0 -5.988677 -1.270823 0.917919 41 1 0 -5.088619 -0.201796 -3.152069 42 1 0 -3.687894 2.035990 2.224133 43 1 0 3.095440 -1.208764 3.239829 44 1 0 -2.900964 4.328231 -1.165500 45 1 0 5.137312 -1.016635 2.241322 46 1 0 3.057982 -0.056639 -1.396732 47 1 0 7.264297 -0.319279 1.222375 48 1 0 5.204673 0.636707 -2.438309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686015 0.000000 4 O 4.545398 4.266739 6.301803 0.000000 5 N 4.998320 3.468863 6.048629 2.944632 0.000000 6 N 2.562168 5.332847 8.687363 3.058262 4.821453 7 N 5.869568 4.597162 6.344564 2.787169 1.350844 8 N 7.094637 4.645476 5.845533 4.734472 2.188133 9 N 9.345175 12.817776 15.677452 9.422268 11.093541 10 C 3.815695 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373535 2.395747 3.814271 12 C 3.593690 2.916656 6.358416 2.409079 1.444807 13 C 4.998472 2.372097 4.137929 2.423578 2.826794 14 C 3.952764 4.109459 6.390994 2.829874 4.997077 15 C 1.749152 4.155647 7.834980 2.982932 4.293934 16 C 5.235166 1.353516 3.594958 3.737843 3.331037 17 C 6.233375 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255437 9.944756 4.298640 5.639106 19 C 6.554959 2.338523 2.347892 4.869205 4.354613 20 C 7.394579 4.115330 2.358433 4.140122 4.557352 21 C 5.884134 3.517127 5.730067 4.167350 1.340747 22 C 1.712500 6.014038 10.144195 5.040055 5.810709 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624130 11.079011 5.079913 6.604535 25 C 7.016458 5.126420 6.190819 3.986295 2.087576 26 C 4.702662 8.726621 12.394466 6.453865 7.753617 27 C 4.966885 8.028028 10.984958 4.783225 6.665939 28 C 6.077046 9.995191 13.481953 7.370159 8.775006 29 C 6.285578 9.389001 12.192215 5.954600 7.826624 30 C 6.759461 10.295378 13.392633 7.158304 8.809871 31 C 8.183992 11.681762 14.639204 8.382569 10.050013 32 H 2.797392 2.360486 6.093246 3.311205 4.052524 33 H 3.241198 3.883500 7.410339 2.566103 2.075254 34 H 3.293679 2.292900 6.379518 3.357321 2.058593 35 H 4.400856 4.958005 6.931427 2.533733 5.181285 36 H 4.822382 3.916887 5.456260 3.126049 5.120308 37 H 3.893482 4.630875 7.088343 3.855179 5.911133 38 H 5.144965 4.566560 6.340466 0.976651 2.465485 39 H 6.427107 4.495236 4.501501 2.331855 3.832428 40 H 6.973156 2.577306 2.611602 5.841861 5.044625 41 H 8.347282 5.199720 2.601035 4.762157 5.368722 42 H 5.781104 3.094354 5.749209 4.832957 2.128620 43 H 2.449355 6.825214 11.106874 6.073349 6.613651 44 H 7.958064 6.127097 6.627591 4.578429 3.128764 45 H 4.435178 8.713840 12.651423 6.959216 8.009392 46 H 4.893491 7.393847 10.047836 3.847214 5.988089 47 H 6.780615 10.862505 14.484504 8.413444 9.693101 48 H 7.109495 9.856998 12.293007 6.111584 8.124952 6 7 8 9 10 6 N 0.000000 7 N 5.117263 0.000000 8 N 6.985566 2.255301 0.000000 9 N 7.603008 10.710028 12.826191 0.000000 10 C 3.191384 2.945080 4.383160 10.308554 0.000000 11 C 2.483722 4.438948 5.825912 10.025457 1.556548 12 C 3.572438 2.419651 3.596791 10.386254 1.549796 13 C 4.631543 3.311429 4.125990 11.733803 1.531781 14 C 3.005290 5.365030 6.865293 10.069496 2.546800 15 C 1.297597 4.891342 6.464363 8.861670 2.529222 16 C 5.501218 4.152563 4.298450 12.859319 2.570148 17 C 5.440898 3.591818 4.417894 12.085278 2.544956 18 C 1.375836 5.982779 7.794084 6.859193 4.382550 19 C 6.832325 5.042353 4.745339 14.146980 3.860725 20 C 6.783245 4.579112 4.853168 13.434526 3.840059 21 C 6.065916 2.199278 1.324149 12.361996 3.507347 22 C 2.314975 6.420937 7.943365 7.767971 4.753123 23 C 7.360894 5.196006 4.986898 14.384493 4.326827 24 C 2.449015 6.709773 8.678943 5.391733 5.485060 25 C 6.431154 1.323528 1.353623 11.834003 4.039401 26 C 3.734809 7.910127 9.799665 4.832235 6.781906 27 C 2.828075 6.496670 8.632934 4.832436 5.530969 28 C 4.870239 8.772315 10.743665 3.509834 7.876991 29 C 4.212186 7.516931 9.686890 3.509830 6.824584 30 C 5.063535 8.599070 10.694647 2.592084 7.898141 31 C 6.457914 9.733817 11.846764 1.163544 9.214397 32 H 3.327943 4.925373 5.933715 10.930032 2.141516 33 H 2.999985 2.717623 4.209003 9.419768 2.165625 34 H 4.023527 3.298860 3.917513 11.049631 2.202774 35 H 2.764481 5.292403 7.051496 9.268904 2.819164 36 H 4.039534 5.460261 6.747583 11.021676 2.763190 37 H 3.252020 6.374523 7.830223 10.137552 3.497063 38 H 3.752565 1.945067 4.033502 9.616024 1.929756 39 H 5.199207 3.495494 4.751146 11.358110 2.709282 40 H 7.576735 5.867558 5.275027 15.005675 4.724237 41 H 7.518899 5.168299 5.456319 13.820842 4.711611 42 H 6.403658 3.227065 2.154215 12.974410 3.908370 43 H 3.358867 7.255814 8.682850 7.738122 5.766211 44 H 7.142488 2.102567 2.149697 12.021031 4.873410 45 H 4.093913 8.330780 10.071930 5.636191 7.082129 46 H 2.452407 5.729248 7.918512 5.653348 4.739172 47 H 5.837000 9.733497 11.646490 3.491130 8.862301 48 H 4.845970 7.645867 9.865098 3.491061 7.149351 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905708 3.060763 0.000000 15 C 1.502818 2.892238 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827318 4.486855 17 C 3.561090 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404559 5.861332 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851218 5.829261 20 C 4.740911 4.791951 2.440275 4.675102 6.152065 21 C 4.803875 2.523854 3.402181 5.991619 5.401272 22 C 3.912913 4.504046 6.154575 4.781121 2.437224 23 C 5.074385 5.062535 2.795182 5.183254 6.522172 24 C 4.924596 5.528380 6.982790 5.318043 3.578056 25 C 5.570261 3.465739 4.006569 6.469771 6.135909 26 C 6.154007 6.680770 8.288423 6.583147 4.722124 27 C 5.200801 5.764179 6.971638 5.365754 4.115868 28 C 7.344293 7.807714 9.382836 7.655802 5.970290 29 C 6.562418 7.036389 8.237104 6.632464 5.501383 30 C 7.522429 7.965443 9.363150 7.679886 6.298551 31 C 8.895586 9.288213 10.656936 8.982946 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188158 2.618107 34 H 2.745512 1.088790 2.860914 4.219361 3.077386 35 H 2.164019 4.187901 3.522075 1.090998 2.739958 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728870 39 H 3.746292 3.881243 2.131196 3.615207 4.907566 40 H 5.161663 5.049980 3.426969 5.635888 6.479565 41 H 5.624139 5.704418 3.426537 5.380060 7.007160 42 H 4.969626 2.862383 3.711712 6.238501 5.568649 43 H 4.949647 5.364373 7.153397 5.830691 3.498193 44 H 6.419478 4.448488 4.798618 7.183236 6.978316 45 H 6.339668 6.867377 8.570081 6.883514 4.849149 46 H 4.547173 5.149639 6.111840 4.615913 3.709167 47 H 8.285592 8.719493 10.374910 8.627788 6.868246 48 H 7.027724 7.464157 8.476830 6.967827 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620638 6.751771 0.000000 19 C 1.385830 2.786141 7.983737 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440325 4.090180 6.840860 4.147667 4.709678 22 C 6.648727 7.243263 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881137 7.709850 1.467735 9.232582 9.085670 25 C 4.603353 4.080340 7.279779 5.198587 4.728390 26 C 9.106829 9.076649 2.508191 10.473588 10.449515 27 C 8.053831 7.461043 2.478592 9.350855 8.835715 28 C 10.293237 10.057260 3.777471 11.649738 11.440153 29 C 9.370153 8.619761 3.758572 10.646905 9.980088 30 C 10.414496 9.856388 4.267150 11.731827 11.230966 31 C 11.754099 11.065240 5.695663 13.054490 12.426880 32 H 2.755098 3.857365 4.315327 3.989273 4.830685 33 H 4.123354 4.468655 3.613368 5.446781 5.718557 34 H 2.909064 4.160999 4.714500 4.188938 5.155750 35 H 4.550458 3.809556 4.075327 5.572125 4.968416 36 H 3.361550 2.986910 5.339841 4.148421 3.837462 37 H 4.552370 4.617140 4.323417 5.521528 5.573069 38 H 3.982395 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651742 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348573 4.590948 7.110561 3.981109 5.089839 43 H 7.567559 8.279109 2.219712 8.922199 9.548591 44 H 5.484115 4.605301 7.995038 5.958816 5.139713 45 H 9.245922 9.484267 2.740926 10.618174 10.833797 46 H 7.275080 6.488353 2.666107 8.525885 7.851142 47 H 11.234544 11.094391 4.655270 12.600883 12.476668 48 H 9.697495 8.689229 4.628206 10.915655 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711885 8.835276 0.000000 24 C 7.860943 2.536322 9.745511 0.000000 25 C 2.089868 7.649838 5.229765 8.000736 0.000000 26 C 8.956979 3.029837 11.059243 1.403627 9.169892 27 C 7.984284 3.768232 9.670134 1.403630 7.769452 28 C 10.004184 4.411477 12.148413 2.425153 10.005296 29 C 9.140255 4.951304 10.892678 2.426029 8.734076 30 C 10.089640 5.212502 12.076072 2.799650 9.809739 31 C 11.325068 6.617339 13.335419 4.228189 10.895711 32 H 4.797981 4.233726 4.857405 5.688928 5.924689 33 H 3.247195 3.775439 6.101288 4.632174 3.889984 34 H 2.645732 4.498244 5.139481 5.982723 4.132621 35 H 6.304929 4.871680 5.719024 4.864284 6.452181 36 H 5.961828 5.803173 4.322741 6.375332 6.415579 37 H 6.876242 4.697691 5.948850 5.370245 7.496905 38 H 3.670964 5.579692 5.075818 5.536916 3.128994 39 H 4.553972 7.206636 3.374994 7.310128 4.102666 40 H 4.638229 8.531017 2.164101 9.965677 5.933369 41 H 5.519532 9.390189 2.146743 9.746183 5.203537 42 H 1.080768 6.923096 4.803463 8.248619 3.149764 43 H 7.584811 1.081203 9.808189 2.945843 8.443513 44 H 3.135220 8.478616 5.778377 8.579197 1.081218 45 H 9.135706 2.738507 11.322701 2.164575 9.573094 46 H 7.326421 4.029118 8.748952 2.148171 7.002406 47 H 10.886924 5.076503 13.148642 3.409850 10.947498 48 H 9.442756 5.892874 11.027650 3.411087 8.807805 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451522 1.428540 32 H 6.810290 6.134501 8.076438 7.512863 8.386325 33 H 5.732466 4.912525 6.826581 6.151834 7.009440 34 H 7.025630 6.429360 8.245570 7.742279 8.564325 35 H 6.188037 4.660902 7.125909 5.841552 6.979941 36 H 7.661234 6.340424 8.715631 7.574477 8.680463 37 H 6.510338 5.573534 7.606828 6.817793 7.743584 38 H 6.875137 5.164616 7.722435 6.240722 7.449145 39 H 8.704191 6.881851 9.575601 7.946620 9.241726 40 H 11.150189 10.190978 12.375737 11.515076 12.545964 41 H 11.133130 9.364071 12.047982 10.426527 11.729431 42 H 9.280008 8.532297 10.409123 9.746199 10.623620 43 H 2.927460 4.311195 4.259348 5.312275 5.292581 44 H 9.751029 8.197565 10.478151 9.043716 10.156642 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324366 3.300741 0.000000 34 H 9.927307 2.577937 1.778456 0.000000 35 H 8.219176 3.061659 4.289987 4.727911 0.000000 36 H 9.955367 2.501114 4.743219 4.519873 1.775655 37 H 9.049414 2.483799 4.906073 4.855776 1.774296 38 H 8.614393 4.033245 2.566965 3.473979 3.487209 39 H 10.381479 4.310808 4.507700 4.621127 3.491353 40 H 13.895622 4.521079 6.125970 4.662371 6.452085 41 H 12.859535 5.808997 6.569864 6.159167 5.525963 42 H 11.906859 4.727129 3.640901 2.544183 6.712117 43 H 6.626590 5.172265 4.590855 5.263722 5.934404 44 H 11.148306 6.857773 4.779965 5.184239 7.047459 45 H 4.583062 6.842587 5.943772 7.048326 6.647939 46 H 4.597579 5.563230 4.414612 5.917240 3.817487 47 H 2.673750 8.957180 7.721322 9.091396 8.142054 48 H 2.673390 8.041714 6.638678 8.268526 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983689 4.822041 0.000000 39 H 3.134736 4.672887 2.394300 0.000000 40 H 4.960375 6.180202 6.006814 4.954214 0.000000 41 H 4.505682 6.274822 4.731284 2.501031 4.303222 42 H 6.195790 7.016215 4.496614 5.224558 4.234952 43 H 6.849168 5.674825 6.556658 8.261318 9.376369 44 H 7.091785 8.242648 3.647720 4.459267 6.724880 45 H 7.970266 6.712423 7.409648 9.223313 11.207303 46 H 5.513760 4.974100 4.243909 5.854393 9.416682 47 H 9.700540 8.515490 8.757879 10.637962 13.290578 48 H 7.821957 7.237287 6.325830 7.910765 11.840356 41 42 43 44 45 41 H 0.000000 42 H 5.989430 0.000000 43 H 10.433080 7.587732 0.000000 44 H 5.408644 4.166922 9.274810 0.000000 45 H 11.589749 9.338258 2.281047 10.236596 0.000000 46 H 8.334829 7.937040 4.777708 7.401999 4.298911 47 H 13.105116 11.247279 4.716002 11.429515 2.459395 48 H 10.352024 10.137756 6.332131 8.997152 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352125195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809555478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001119 -0.000001791 -0.000001726 2 9 0.000000759 -0.000001230 0.000001004 3 9 -0.000000739 0.000000858 0.000002733 4 8 -0.000000518 0.000000686 0.000000317 5 7 0.000000383 -0.000000744 0.000002366 6 7 0.000000233 -0.000000051 -0.000001356 7 7 -0.000000195 0.000000193 0.000002625 8 7 0.000000420 -0.000000278 0.000003878 9 7 -0.000000893 0.000001251 -0.000003433 10 6 0.000000112 -0.000000188 0.000000873 11 6 0.000000161 0.000000088 -0.000000623 12 6 0.000000669 -0.000000656 0.000001221 13 6 -0.000000142 0.000000360 0.000000794 14 6 -0.000000361 0.000000368 -0.000001309 15 6 0.000000472 -0.000000704 -0.000000758 16 6 0.000000081 -0.000000482 0.000001766 17 6 -0.000000915 0.000001107 0.000001395 18 6 0.000000266 -0.000000860 -0.000002013 19 6 0.000000082 -0.000000178 0.000001872 20 6 -0.000001167 0.000001285 0.000002138 21 6 0.000000789 -0.000001036 0.000003185 22 6 0.000001251 -0.000001557 -0.000001754 23 6 -0.000000272 0.000000799 0.000002038 24 6 0.000000395 -0.000000246 -0.000002198 25 6 -0.000000559 0.000000264 0.000004000 26 6 0.000000843 -0.000000735 -0.000002862 27 6 -0.000000388 0.000000707 -0.000002188 28 6 0.000000179 -0.000000422 -0.000003099 29 6 -0.000000547 0.000000950 -0.000002070 30 6 -0.000000270 0.000000582 -0.000003007 31 6 -0.000000774 0.000000852 -0.000003057 32 1 0.000000579 -0.000000727 -0.000000561 33 1 0.000000520 -0.000000764 0.000000926 34 1 0.000000876 -0.000001456 0.000001068 35 1 -0.000000716 0.000001121 -0.000001319 36 1 -0.000000584 0.000000848 -0.000000889 37 1 -0.000000243 0.000000393 -0.000002098 38 1 -0.000000627 0.000000898 0.000001350 39 1 -0.000001123 0.000001603 0.000001417 40 1 0.000000468 -0.000000701 0.000002055 41 1 -0.000001481 0.000002007 0.000002301 42 1 0.000000956 -0.000001457 0.000003156 43 1 0.000001638 -0.000002077 -0.000002251 44 1 -0.000000571 0.000000695 0.000004258 45 1 0.000001059 -0.000001482 -0.000003046 46 1 -0.000000624 0.000000965 -0.000001461 47 1 0.000000596 -0.000000754 -0.000003606 48 1 -0.000001195 0.000001697 -0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004258 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000074 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 1.46D-11 DEPred=-2.82D-11 R=-5.17D-01 Trust test=-5.17D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.02824747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43621 0.56379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 -0.00000 0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 -0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 0.00000 1.90173 A23 1.88250 0.00000 -0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 0.00000 1.92663 A55 2.14140 0.00000 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2.07378 A74 2.10078 0.00000 0.00000 -0.00000 0.00000 2.10078 A75 2.08931 -0.00000 -0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 -0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 -0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 -0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.270827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632365 2.627219 2 9 0 -3.562718 -1.019399 1.751024 3 9 0 -6.953504 -0.906464 -1.481397 4 8 0 -0.769918 0.276137 -1.203115 5 7 0 -2.139459 1.986225 0.764324 6 7 0 1.556498 -1.068163 0.257566 7 7 0 -1.855725 2.696818 -0.348929 8 7 0 -3.727029 3.486205 0.631616 9 7 0 8.614131 0.926836 -1.746311 10 6 0 -1.497960 -0.215957 -0.101463 11 6 0 -0.872969 -1.582246 0.305328 12 6 0 -1.382477 0.793794 1.068552 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802241 -2.536012 -0.888553 15 6 0 0.489482 -1.405527 0.914393 16 6 0 -3.934363 -0.804116 0.467459 17 6 0 -3.417751 -0.207614 -1.772131 18 6 0 2.656134 -0.963914 1.077845 19 6 0 -5.274464 -0.974721 0.158348 20 6 0 -4.752257 -0.367600 -2.134346 21 6 0 -3.261651 2.458891 1.325462 22 6 0 2.412125 -1.233179 2.402277 23 6 0 -5.660247 -0.748766 -1.156411 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836591 3.584770 -0.383125 26 6 0 5.139768 -0.644741 1.221760 27 6 0 3.983332 -0.109731 -0.833264 28 6 0 6.342745 -0.258772 0.652454 29 6 0 5.180912 0.277396 -1.414445 30 6 0 6.368266 0.205820 -0.671546 31 6 0 7.606041 0.603027 -1.263883 32 1 0 -1.530799 -2.008693 1.069480 33 1 0 -0.332064 1.063933 1.199501 34 1 0 -1.766369 0.383439 2.001129 35 1 0 -0.133946 -2.135050 -1.652024 36 1 0 -1.794042 -2.674792 -1.326891 37 1 0 -0.424285 -3.510968 -0.570046 38 1 0 -0.985779 1.225721 -1.277556 39 1 0 -2.686393 0.084278 -2.517594 40 1 0 -5.988678 -1.270793 0.917945 41 1 0 -5.088634 -0.201815 -3.152059 42 1 0 -3.687850 2.036028 2.224128 43 1 0 3.095439 -1.208799 3.239826 44 1 0 -2.900931 4.328223 -1.165538 45 1 0 5.137314 -1.016711 2.241299 46 1 0 3.057961 -0.056564 -1.396702 47 1 0 7.264295 -0.319324 1.222362 48 1 0 5.204648 0.636812 -2.438269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545415 4.266741 6.301803 0.000000 5 N 4.998340 3.468864 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058258 4.821430 7 N 5.869590 4.597161 6.344562 2.787168 1.350844 8 N 7.094655 4.645486 5.845554 4.734478 2.188133 9 N 9.345174 12.817755 15.677450 9.422254 11.093480 10 C 3.815706 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593709 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952755 4.109466 6.391004 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255427 9.944755 4.298644 5.639090 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884149 3.517136 5.730083 4.167355 1.340747 22 C 1.712500 6.014031 10.144194 5.040068 5.810712 23 C 7.506174 3.595282 1.342758 4.996791 4.854415 24 C 3.975696 7.624117 11.079010 5.079910 6.604505 25 C 7.016478 5.126424 6.190828 3.986298 2.087577 26 C 4.702662 8.726612 12.394466 6.453870 7.753605 27 C 4.966884 8.028007 10.984955 4.783207 6.665875 28 C 6.077045 9.995179 13.481953 7.370159 8.774982 29 C 6.285576 9.388979 12.192213 5.954582 7.826555 30 C 6.759460 10.295360 13.392631 7.158294 8.809821 31 C 8.183991 11.681742 14.639202 8.382556 10.049957 32 H 2.797389 2.360486 6.093243 3.311205 4.052525 33 H 3.241221 3.883500 7.410340 2.566106 2.075254 34 H 3.293694 2.292897 6.379515 3.357321 2.058593 35 H 4.400846 4.958012 6.931443 2.533732 5.181286 36 H 4.822375 3.916899 5.456272 3.126040 5.120310 37 H 3.893465 4.630879 7.088349 3.855179 5.911134 38 H 5.144985 4.566560 6.340465 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781117 3.094369 5.749232 4.832964 2.128620 43 H 2.449356 6.825207 11.106872 6.073364 6.613657 44 H 7.958086 6.127101 6.627599 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959227 8.009402 46 H 4.893490 7.393823 10.047832 3.847184 5.988005 47 H 6.780615 10.862495 14.484504 8.413448 9.693088 48 H 7.109493 9.856972 12.293004 6.111557 8.124864 6 7 8 9 10 6 N 0.000000 7 N 5.117244 0.000000 8 N 6.985545 2.255300 0.000000 9 N 7.603008 10.709968 12.826112 0.000000 10 C 3.191375 2.945079 4.383167 10.308535 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572416 2.419651 3.596792 10.386209 1.549796 13 C 4.631538 3.311428 4.126005 11.733791 1.531782 14 C 3.005298 5.365028 6.865304 10.069515 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501212 4.152561 4.298464 12.859304 2.570149 17 C 5.440898 3.591817 4.417913 12.085274 2.544956 18 C 1.375836 5.982768 7.794065 6.859193 4.382545 19 C 6.832321 5.042351 4.745356 14.146968 3.860726 20 C 6.783245 4.579111 4.853189 13.434525 3.840059 21 C 6.065894 2.199277 1.324150 12.361925 3.507353 22 C 2.314976 6.420946 7.943364 7.767968 4.753127 23 C 7.360893 5.196004 4.986918 14.384488 4.326827 24 C 2.449015 6.709747 8.678907 5.391732 5.485051 25 C 6.431135 1.323528 1.353623 11.833932 4.039404 26 C 3.734807 7.910121 9.799647 4.832235 6.781904 27 C 2.828078 6.496606 8.632862 4.832435 5.530948 28 C 4.870237 8.772297 10.743632 3.509834 7.876984 29 C 4.212188 7.516860 9.686807 3.509829 6.824563 30 C 5.063535 8.599022 10.694584 2.592084 7.898126 31 C 6.457914 9.733762 11.846692 1.163544 9.214380 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999957 2.717626 4.209000 9.419715 2.165626 34 H 4.023506 3.298860 3.917513 11.049587 2.202773 35 H 2.764486 5.292402 7.051508 9.268921 2.819166 36 H 4.039539 5.460257 6.747598 11.021693 2.763188 37 H 3.252037 6.374521 7.830232 10.137588 3.497063 38 H 3.752556 1.945065 4.033506 9.615995 1.929756 39 H 5.199207 3.495494 4.751164 11.358109 2.709281 40 H 7.576730 5.867555 5.275042 15.005662 4.724238 41 H 7.518902 5.168298 5.456341 13.820846 4.711611 42 H 6.403636 3.227065 2.154215 12.974338 3.908379 43 H 3.358867 7.255828 8.682851 7.738117 5.766217 44 H 7.142470 2.102567 2.149697 12.020956 4.873413 45 H 4.093909 8.330797 10.071937 5.636192 7.082133 46 H 2.452413 5.729158 7.918420 5.653347 4.739142 47 H 5.836998 9.733491 11.646469 3.491131 8.862298 48 H 4.845974 7.645772 9.864993 3.491060 7.149324 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486853 17 C 3.561090 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404544 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803880 2.523855 3.402193 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528354 6.982785 5.318051 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680759 8.288422 6.583145 4.722122 27 C 5.200804 5.764128 6.971625 5.365781 4.115870 28 C 7.344291 7.807694 9.382832 7.655805 5.970289 29 C 6.562421 7.036335 8.237090 6.632492 5.501385 30 C 7.522430 7.965404 9.363141 7.679902 6.298551 31 C 8.895587 9.288170 10.656925 8.982964 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860911 4.219360 3.077379 35 H 2.164019 4.187898 3.522084 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881243 2.131195 3.615207 4.907569 40 H 5.161664 5.049980 3.426969 5.635898 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568645 43 H 4.949647 5.364378 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183240 6.978317 45 H 6.339663 6.867383 8.570083 6.883499 4.849145 46 H 4.547178 5.149571 6.111822 4.615954 3.709171 47 H 8.285590 8.719482 10.374908 8.627785 6.868245 48 H 7.027729 7.464090 8.476812 6.967864 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090196 6.840839 4.147682 4.709695 22 C 6.648724 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232576 9.085671 25 C 4.603359 4.080350 7.279765 5.198593 4.728400 26 C 9.106824 9.076652 2.508191 10.473584 10.449517 27 C 8.053816 7.461038 2.478592 9.350844 8.835713 28 C 10.293230 10.057262 3.777470 11.649732 11.440155 29 C 9.370137 8.619756 3.758572 10.646894 9.980086 30 C 10.414483 9.856386 4.267150 11.731818 11.230966 31 C 11.754086 11.065236 5.695663 13.054479 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468656 3.613349 5.446781 5.718559 34 H 2.909060 4.160998 4.714483 4.188935 5.155748 35 H 4.550469 3.809568 4.075327 5.572139 4.968431 36 H 3.361562 2.986911 5.339843 4.148435 3.837467 37 H 4.552374 4.617141 4.323426 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590966 7.110538 3.981131 5.089861 43 H 7.567556 8.279114 2.219712 8.922196 9.548595 44 H 5.484120 4.605310 7.995027 5.958821 5.139722 45 H 9.245920 9.484271 2.740925 10.618172 10.833800 46 H 7.275062 6.488345 2.666107 8.525872 7.851138 47 H 11.234539 11.094395 4.655269 12.600879 12.476672 48 H 9.697476 8.689221 4.628207 10.915641 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860907 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229773 8.000706 0.000000 26 C 8.956960 3.029838 11.059243 1.403628 9.169882 27 C 7.984215 3.768230 9.670129 1.403630 7.769383 28 C 10.004151 4.411477 12.148411 2.425153 10.005271 29 C 9.140179 4.951301 10.892672 2.426029 8.733997 30 C 10.089581 5.212500 12.076069 2.799649 9.809683 31 C 11.325002 6.617337 13.335415 4.228188 10.895646 32 H 4.797987 4.233724 4.857401 5.688929 5.924692 33 H 3.247191 3.775443 6.101288 4.632141 3.889984 34 H 2.645731 4.498242 5.139478 5.982696 4.132621 35 H 6.304939 4.871674 5.719039 4.864290 6.452188 36 H 5.961841 5.803170 4.322751 6.375338 6.415584 37 H 6.876250 4.697686 5.948855 5.370264 7.496910 38 H 3.670967 5.579705 5.075817 5.536906 3.128997 39 H 4.553986 7.206643 3.374994 7.310131 4.102677 40 H 4.638243 8.531011 2.164101 9.965669 5.933374 41 H 5.519549 9.390195 2.146743 9.746187 5.203548 42 H 1.080768 6.923088 4.803485 8.248581 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443522 44 H 3.135220 8.478624 5.778384 8.579169 1.081218 45 H 9.135709 2.738509 11.322701 2.164574 9.573108 46 H 7.326335 4.029115 8.748945 2.148171 7.002314 47 H 10.886903 5.076504 13.148641 3.409850 10.947486 48 H 9.442661 5.892871 11.027643 3.411086 8.807701 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512866 8.386326 33 H 5.732453 4.912460 6.826558 6.151769 7.009393 34 H 7.025617 6.429312 8.245549 7.742228 8.564287 35 H 6.188031 4.660930 7.125908 5.841580 6.979955 36 H 7.661231 6.340446 8.715633 7.574501 8.680476 37 H 6.510340 5.573580 7.606838 6.817841 7.743615 38 H 6.875139 5.164581 7.722430 6.240684 7.449122 39 H 8.704197 6.881848 9.575605 7.946617 9.241726 40 H 11.150183 10.190966 12.375729 11.515063 12.545953 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279985 8.532231 10.409088 9.746125 10.623561 43 H 2.927462 4.311191 4.259347 5.312270 5.292577 44 H 9.751021 8.197495 10.478128 9.043635 10.156586 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324315 3.300743 0.000000 34 H 9.927265 2.577937 1.778457 0.000000 35 H 8.219192 3.061658 4.289981 4.727909 0.000000 36 H 9.955382 2.501116 4.743216 4.519874 1.775655 37 H 9.049448 2.483797 4.906070 4.855774 1.774296 38 H 8.614367 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621125 3.491362 40 H 13.895610 4.521078 6.125969 4.662368 6.452098 41 H 12.859540 5.808992 6.569866 6.159165 5.525978 42 H 11.906792 4.727140 3.640897 2.544183 6.712129 43 H 6.626586 5.172264 4.590863 5.263722 5.934397 44 H 11.148239 6.857775 4.779966 5.184239 7.047465 45 H 4.583062 6.842582 5.943780 7.048329 6.647919 46 H 4.597579 5.563235 4.414528 5.917180 3.817534 47 H 2.673750 8.957178 7.721308 9.091383 8.142047 48 H 2.673390 8.041719 6.638598 8.268465 6.066463 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822040 0.000000 39 H 3.134730 4.672887 2.394300 0.000000 40 H 4.960391 6.180208 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195811 7.016226 4.496618 5.224574 4.234972 43 H 6.849165 5.674819 6.556674 8.261326 9.376362 44 H 7.091788 8.242652 3.647721 4.459277 6.724884 45 H 7.970252 6.712404 7.409664 9.223320 11.207298 46 H 5.513794 4.974164 4.243853 5.854386 9.416668 47 H 9.700536 8.515492 8.757881 10.637968 13.290571 48 H 7.821990 7.237349 6.325777 7.910759 11.840341 41 42 43 44 45 41 H 0.000000 42 H 5.989451 0.000000 43 H 10.433085 7.587725 0.000000 44 H 5.408656 4.166922 9.274821 0.000000 45 H 11.589754 9.338257 2.281054 10.236613 0.000000 46 H 8.334830 7.936959 4.777702 7.401905 4.298911 47 H 13.105123 11.247254 4.716003 11.429505 2.459396 48 H 10.352026 10.137666 6.332124 8.997042 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354830578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812261378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3341 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001278 -0.000001735 -0.000001430 2 9 0.000000849 -0.000001225 0.000001074 3 9 -0.000000681 0.000000878 0.000002718 4 8 -0.000000558 0.000000748 0.000000545 5 7 0.000000227 -0.000000548 0.000002464 6 7 0.000000142 -0.000000169 -0.000001456 7 7 -0.000000120 0.000000209 0.000002643 8 7 0.000000251 -0.000000564 0.000004177 9 7 -0.000000841 0.000001231 -0.000003435 10 6 -0.000000037 0.000000007 0.000000623 11 6 0.000000155 -0.000000218 -0.000000648 12 6 0.000000539 -0.000000754 0.000001224 13 6 -0.000000227 0.000000260 0.000001139 14 6 -0.000000373 0.000000565 -0.000001282 15 6 0.000000466 -0.000000614 -0.000001089 16 6 0.000000217 -0.000000359 0.000001287 17 6 -0.000000799 0.000001115 0.000001546 18 6 0.000000509 -0.000000698 -0.000001894 19 6 0.000000117 -0.000000188 0.000001886 20 6 -0.000000997 0.000001342 0.000002027 21 6 0.000000634 -0.000000925 0.000003173 22 6 0.000001143 -0.000001589 -0.000001857 23 6 -0.000000537 0.000000674 0.000002248 24 6 0.000000305 -0.000000277 -0.000002214 25 6 -0.000000223 0.000000247 0.000003719 26 6 0.000000594 -0.000000753 -0.000002826 27 6 -0.000000388 0.000000587 -0.000001949 28 6 0.000000310 -0.000000362 -0.000003134 29 6 -0.000000636 0.000000978 -0.000002240 30 6 -0.000000316 0.000000520 -0.000002878 31 6 -0.000000601 0.000000927 -0.000003167 32 1 0.000000550 -0.000000742 -0.000000569 33 1 0.000000564 -0.000000806 0.000000893 34 1 0.000000956 -0.000001358 0.000001094 35 1 -0.000000754 0.000001074 -0.000001309 36 1 -0.000000576 0.000000843 -0.000000890 37 1 -0.000000219 0.000000358 -0.000002095 38 1 -0.000000609 0.000000837 0.000001312 39 1 -0.000001181 0.000001621 0.000001356 40 1 0.000000464 -0.000000699 0.000002017 41 1 -0.000001487 0.000002013 0.000002289 42 1 0.000001052 -0.000001509 0.000003075 43 1 0.000001567 -0.000002118 -0.000002245 44 1 -0.000000596 0.000000733 0.000004250 45 1 0.000001081 -0.000001432 -0.000003076 46 1 -0.000000657 0.000000945 -0.000001462 47 1 0.000000598 -0.000000729 -0.000003619 48 1 -0.000001155 0.000001659 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004250 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000018 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -3.50D-11 DEPred=-3.27D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.41434076D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.439171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632348 2.627220 2 9 0 -3.562720 -1.019409 1.751019 3 9 0 -6.953498 -0.906470 -1.481411 4 8 0 -0.769917 0.276151 -1.203105 5 7 0 -2.139472 1.986225 0.764337 6 7 0 1.556501 -1.068160 0.257566 7 7 0 -1.855736 2.696825 -0.348911 8 7 0 -3.727051 3.486194 0.631628 9 7 0 8.614142 0.926802 -1.746324 10 6 0 -1.497961 -0.215950 -0.101458 11 6 0 -0.872967 -1.582240 0.305328 12 6 0 -1.382485 0.793796 1.068561 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.536000 -0.888557 15 6 0 0.489484 -1.405519 0.914393 16 6 0 -3.934363 -0.804121 0.467454 17 6 0 -3.417747 -0.207605 -1.772132 18 6 0 2.656137 -0.963907 1.077844 19 6 0 -5.274462 -0.974730 0.158338 20 6 0 -4.752251 -0.367594 -2.134351 21 6 0 -3.261670 2.458880 1.325471 22 6 0 2.412126 -1.233164 2.402278 23 6 0 -5.660243 -0.748769 -1.156421 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836608 3.584770 -0.383108 26 6 0 5.139770 -0.644721 1.221765 27 6 0 3.983341 -0.109757 -0.833275 28 6 0 6.342748 -0.258760 0.652456 29 6 0 5.180922 0.277362 -1.414459 30 6 0 6.368273 0.205804 -0.671553 31 6 0 7.606050 0.603001 -1.263894 32 1 0 -1.530795 -2.008691 1.069478 33 1 0 -0.332074 1.063938 1.199514 34 1 0 -1.766376 0.383436 2.001136 35 1 0 -0.133944 -2.135033 -1.652028 36 1 0 -1.794037 -2.674783 -1.326894 37 1 0 -0.424276 -3.510957 -0.570054 38 1 0 -0.985781 1.225735 -1.277543 39 1 0 -2.686388 0.084293 -2.517591 40 1 0 -5.988678 -1.270808 0.917932 41 1 0 -5.088627 -0.201805 -3.152064 42 1 0 -3.687871 2.036009 2.224132 43 1 0 3.095440 -1.208783 3.239827 44 1 0 -2.900948 4.328227 -1.165518 45 1 0 5.137313 -1.016669 2.241311 46 1 0 3.057972 -0.056605 -1.396718 47 1 0 7.264296 -0.319298 1.222370 48 1 0 5.204661 0.636756 -2.438290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545407 4.266740 6.301803 0.000000 5 N 4.998330 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332842 8.687363 3.058260 4.821441 7 N 5.869580 4.597162 6.344562 2.787169 1.350844 8 N 7.094646 4.645481 5.845544 4.734476 2.188133 9 N 9.345175 12.817765 15.677451 9.422261 11.093511 10 C 3.815701 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593700 2.916657 6.358416 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826795 14 C 3.952759 4.109463 6.391000 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982936 4.293932 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255432 9.944756 4.298642 5.639098 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884141 3.517132 5.730075 4.167353 1.340747 22 C 1.712500 6.014035 10.144195 5.040062 5.810711 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624124 11.079011 5.079912 6.604520 25 C 7.016468 5.126422 6.190823 3.986297 2.087577 26 C 4.702662 8.726616 12.394466 6.453867 7.753610 27 C 4.966885 8.028018 10.984957 4.783217 6.665908 28 C 6.077046 9.995185 13.481953 7.370159 8.774994 29 C 6.285577 9.388991 12.192215 5.954592 7.826591 30 C 6.759460 10.295369 13.392632 7.158300 8.809846 31 C 8.183992 11.681752 14.639203 8.382563 10.049986 32 H 2.797390 2.360486 6.093245 3.311205 4.052524 33 H 3.241210 3.883500 7.410339 2.566105 2.075254 34 H 3.293686 2.292898 6.379516 3.357321 2.058593 35 H 4.400850 4.958009 6.931436 2.533733 5.181286 36 H 4.822379 3.916893 5.456267 3.126044 5.120309 37 H 3.893473 4.630877 7.088347 3.855179 5.911134 38 H 5.144975 4.566560 6.340466 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832429 40 H 6.973154 2.577306 2.611602 5.841861 5.044625 41 H 8.347284 5.199720 2.601035 4.762156 5.368723 42 H 5.781110 3.094362 5.749221 4.832961 2.128620 43 H 2.449356 6.825211 11.106873 6.073357 6.613654 44 H 7.958076 6.127099 6.627594 4.578431 3.128764 45 H 4.435178 8.713838 12.651423 6.959221 8.009395 46 H 4.893490 7.393836 10.047835 3.847200 5.988049 47 H 6.780615 10.862500 14.484504 8.413446 9.693094 48 H 7.109494 9.856986 12.293006 6.111571 8.124910 6 7 8 9 10 6 N 0.000000 7 N 5.117254 0.000000 8 N 6.985555 2.255301 0.000000 9 N 7.603008 10.709999 12.826152 0.000000 10 C 3.191379 2.945080 4.383164 10.308545 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572427 2.419651 3.596791 10.386232 1.549796 13 C 4.631541 3.311428 4.125998 11.733797 1.531782 14 C 3.005294 5.365029 6.865299 10.069505 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152562 4.298457 12.859311 2.570148 17 C 5.440898 3.591817 4.417904 12.085276 2.544956 18 C 1.375836 5.982774 7.794074 6.859193 4.382548 19 C 6.832323 5.042351 4.745347 14.146974 3.860725 20 C 6.783245 4.579111 4.853179 13.434526 3.840059 21 C 6.065905 2.199278 1.324150 12.361961 3.507350 22 C 2.314976 6.420942 7.943364 7.767970 4.753125 23 C 7.360894 5.196004 4.986908 14.384491 4.326827 24 C 2.449015 6.709760 8.678925 5.391732 5.485056 25 C 6.431145 1.323528 1.353623 11.833969 4.039403 26 C 3.734808 7.910123 9.799655 4.832235 6.781905 27 C 2.828077 6.496640 8.632899 4.832435 5.530959 28 C 4.870238 8.772306 10.743648 3.509834 7.876987 29 C 4.212187 7.516898 9.686850 3.509830 6.824574 30 C 5.063535 8.599046 10.694616 2.592084 7.898134 31 C 6.457914 9.733791 11.846729 1.163544 9.214388 32 H 3.327943 4.925373 5.933718 10.930033 2.141516 33 H 2.999971 2.717625 4.209001 9.419742 2.165626 34 H 4.023516 3.298860 3.917513 11.049609 2.202774 35 H 2.764484 5.292403 7.051503 9.268912 2.819165 36 H 4.039537 5.460259 6.747591 11.021684 2.763189 37 H 3.252029 6.374522 7.830228 10.137569 3.497063 38 H 3.752561 1.945066 4.033505 9.616010 1.929756 39 H 5.199207 3.495494 4.751156 11.358110 2.709281 40 H 7.576733 5.867556 5.275035 15.005669 4.724237 41 H 7.518901 5.168298 5.456331 13.820844 4.711611 42 H 6.403647 3.227065 2.154215 12.974374 3.908375 43 H 3.358867 7.255822 8.682850 7.738120 5.766215 44 H 7.142480 2.102567 2.149697 12.020995 4.873412 45 H 4.093911 8.330787 10.071931 5.636192 7.082131 46 H 2.452410 5.729206 7.918469 5.653347 4.739158 47 H 5.836999 9.733493 11.646478 3.491130 8.862299 48 H 4.845972 7.645822 9.865048 3.491060 7.149338 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486854 17 C 3.561091 3.635194 1.395888 3.611513 4.890692 18 C 3.665200 4.404551 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851223 5.829260 20 C 4.740912 4.791952 2.440275 4.675106 6.152066 21 C 4.803878 2.523854 3.402188 5.991624 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183260 6.522172 24 C 4.924596 5.528367 6.982788 5.318047 3.578056 25 C 5.570262 3.465740 4.006573 6.469774 6.135909 26 C 6.154007 6.680764 8.288422 6.583147 4.722123 27 C 5.200802 5.764154 6.971632 5.365767 4.115869 28 C 7.344292 7.807704 9.382834 7.655803 5.970290 29 C 6.562420 7.036363 8.237097 6.632477 5.501384 30 C 7.522429 7.965424 9.363146 7.679894 6.298551 31 C 8.895586 9.288192 10.656931 8.982955 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618105 34 H 2.745510 1.088790 2.860912 4.219360 3.077382 35 H 2.164019 4.187899 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635894 6.479564 41 H 5.624140 5.704418 3.426537 5.380063 7.007162 42 H 4.969630 2.862384 3.711722 6.238509 5.568647 43 H 4.949647 5.364376 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798621 7.183239 6.978317 45 H 6.339666 6.867378 8.570082 6.883508 4.849147 46 H 4.547175 5.149606 6.111831 4.615933 3.709169 47 H 8.285591 8.719487 10.374909 8.627787 6.868246 48 H 7.027726 7.464125 8.476821 6.967845 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440332 4.090189 6.840849 4.147675 4.709687 22 C 6.648725 7.243265 1.373378 8.011597 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709851 1.467735 9.232579 9.085671 25 C 4.603356 4.080346 7.279773 5.198590 4.728395 26 C 9.106826 9.076651 2.508191 10.473586 10.449516 27 C 8.053824 7.461041 2.478592 9.350850 8.835714 28 C 10.293233 10.057261 3.777471 11.649735 11.440154 29 C 9.370146 8.619759 3.758572 10.646900 9.980087 30 C 10.414490 9.856387 4.267150 11.731822 11.230967 31 C 11.754093 11.065238 5.695663 13.054485 12.426880 32 H 2.755097 3.857363 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613359 5.446781 5.718558 34 H 2.909062 4.160998 4.714491 4.188936 5.155749 35 H 4.550464 3.809563 4.075327 5.572132 4.968424 36 H 3.361556 2.986911 5.339842 4.148428 3.837466 37 H 4.552372 4.617141 4.323422 5.521531 5.573071 38 H 3.982394 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857443 3.404513 1.084608 42 H 3.348584 4.590958 7.110549 3.981121 5.089851 43 H 7.567558 8.279112 2.219712 8.922198 9.548594 44 H 5.484117 4.605306 7.995033 5.958818 5.139717 45 H 9.245921 9.484269 2.740925 10.618173 10.833799 46 H 7.275072 6.488350 2.666107 8.525879 7.851140 47 H 11.234541 11.094393 4.655270 12.600881 12.476670 48 H 9.697486 8.689225 4.628207 10.915649 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711894 8.835276 0.000000 24 C 7.860925 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229769 8.000721 0.000000 26 C 8.956968 3.029838 11.059243 1.403628 9.169886 27 C 7.984250 3.768231 9.670132 1.403630 7.769420 28 C 10.004167 4.411477 12.148412 2.425153 10.005283 29 C 9.140218 4.951303 10.892675 2.426029 8.734038 30 C 10.089611 5.212501 12.076071 2.799649 9.809711 31 C 11.325035 6.617338 13.335417 4.228188 10.895679 32 H 4.797984 4.233725 4.857403 5.688928 5.924691 33 H 3.247193 3.775441 6.101288 4.632157 3.889984 34 H 2.645731 4.498243 5.139479 5.982709 4.132621 35 H 6.304935 4.871677 5.719033 4.864287 6.452185 36 H 5.961835 5.803171 4.322747 6.375335 6.415582 37 H 6.876246 4.697688 5.948853 5.370254 7.496908 38 H 3.670966 5.579699 5.075818 5.536911 3.128996 39 H 4.553980 7.206640 3.374994 7.310130 4.102672 40 H 4.638236 8.531015 2.164101 9.965673 5.933371 41 H 5.519541 9.390192 2.146743 9.746185 5.203542 42 H 1.080768 6.923092 4.803475 8.248599 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478620 5.778380 8.579183 1.081219 45 H 9.135705 2.738507 11.322701 2.164575 9.573099 46 H 7.326380 4.029117 8.748949 2.148171 7.002363 47 H 10.886912 5.076503 13.148642 3.409850 10.947491 48 H 9.442711 5.892873 11.027647 3.411086 8.807756 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732458 4.912493 6.826569 6.151803 7.009417 34 H 7.025623 6.429337 8.245559 7.742254 8.564306 35 H 6.188034 4.660915 7.125908 5.841565 6.979947 36 H 7.661232 6.340434 8.715632 7.574488 8.680469 37 H 6.510340 5.573556 7.606834 6.817817 7.743599 38 H 6.875138 5.164599 7.722432 6.240704 7.449134 39 H 8.704194 6.881850 9.575603 7.946619 9.241726 40 H 11.150186 10.190973 12.375733 11.515070 12.545959 41 H 11.133133 9.364072 12.047985 10.426529 11.729434 42 H 9.279995 8.532265 10.409104 9.746162 10.623591 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751025 8.197532 10.478139 9.043678 10.156615 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324340 3.300742 0.000000 34 H 9.927286 2.577936 1.778456 0.000000 35 H 8.219183 3.061659 4.289984 4.727909 0.000000 36 H 9.955374 2.501115 4.743217 4.519873 1.775655 37 H 9.049431 2.483798 4.906071 4.855774 1.774296 38 H 8.614380 4.033245 2.566967 3.473979 3.487209 39 H 10.381479 4.310806 4.507701 4.621126 3.491358 40 H 13.895616 4.521079 6.125970 4.662369 6.452092 41 H 12.859538 5.808995 6.569866 6.159166 5.525972 42 H 11.906825 4.727135 3.640899 2.544183 6.712124 43 H 6.626588 5.172264 4.590859 5.263722 5.934400 44 H 11.148273 6.857774 4.779966 5.184239 7.047463 45 H 4.583062 6.842585 5.943774 7.048326 6.647930 46 H 4.597579 5.563232 4.414572 5.917211 3.817509 47 H 2.673750 8.957179 7.721314 9.091389 8.142051 48 H 2.673390 8.041716 6.638639 8.268497 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672887 2.394300 0.000000 40 H 4.960383 6.180205 6.006814 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303223 42 H 6.195802 7.016221 4.496616 5.224567 4.234963 43 H 6.849166 5.674822 6.556666 8.261322 9.376366 44 H 7.091787 8.242650 3.647721 4.459273 6.724882 45 H 7.970259 6.712415 7.409655 9.223316 11.207301 46 H 5.513776 4.974130 4.243883 5.854390 9.416675 47 H 9.700538 8.515492 8.757880 10.637965 13.290574 48 H 7.821973 7.237317 6.325805 7.910762 11.840349 41 42 43 44 45 41 H 0.000000 42 H 5.989442 0.000000 43 H 10.433083 7.587728 0.000000 44 H 5.408650 4.166922 9.274816 0.000000 45 H 11.589751 9.338255 2.281050 10.236603 0.000000 46 H 8.334830 7.937001 4.777706 7.401955 4.298911 47 H 13.105120 11.247265 4.716002 11.429509 2.459395 48 H 10.352025 10.137713 6.332128 8.997100 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352967486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810398073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2226 2155. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001210 -0.000001764 -0.000001529 2 9 0.000000814 -0.000001217 0.000000999 3 9 -0.000000717 0.000000870 0.000002722 4 8 -0.000000560 0.000000760 0.000000475 5 7 0.000000417 -0.000000659 0.000002335 6 7 0.000000222 -0.000000109 -0.000001379 7 7 -0.000000233 0.000000182 0.000002711 8 7 0.000000328 -0.000000338 0.000003950 9 7 -0.000000827 0.000001264 -0.000003445 10 6 0.000000021 -0.000000044 0.000000703 11 6 0.000000162 -0.000000098 -0.000000594 12 6 0.000000542 -0.000000680 0.000001200 13 6 -0.000000189 0.000000290 0.000001029 14 6 -0.000000373 0.000000483 -0.000001285 15 6 0.000000462 -0.000000658 -0.000000992 16 6 0.000000217 -0.000000415 0.000001544 17 6 -0.000000868 0.000001111 0.000001466 18 6 0.000000421 -0.000000766 -0.000001904 19 6 0.000000095 -0.000000185 0.000001896 20 6 -0.000001049 0.000001321 0.000002064 21 6 0.000000712 -0.000000983 0.000003178 22 6 0.000001212 -0.000001554 -0.000001912 23 6 -0.000000433 0.000000731 0.000002118 24 6 0.000000271 -0.000000282 -0.000002212 25 6 -0.000000368 0.000000220 0.000003858 26 6 0.000000699 -0.000000754 -0.000002844 27 6 -0.000000392 0.000000636 -0.000002021 28 6 0.000000277 -0.000000385 -0.000003149 29 6 -0.000000616 0.000000972 -0.000002169 30 6 -0.000000272 0.000000539 -0.000002904 31 6 -0.000000708 0.000000874 -0.000003113 32 1 0.000000551 -0.000000737 -0.000000573 33 1 0.000000547 -0.000000797 0.000000901 34 1 0.000000924 -0.000001405 0.000001108 35 1 -0.000000728 0.000001098 -0.000001327 36 1 -0.000000591 0.000000844 -0.000000896 37 1 -0.000000225 0.000000366 -0.000002095 38 1 -0.000000609 0.000000838 0.000001321 39 1 -0.000001161 0.000001612 0.000001379 40 1 0.000000457 -0.000000700 0.000002038 41 1 -0.000001479 0.000002006 0.000002311 42 1 0.000000989 -0.000001523 0.000003167 43 1 0.000001584 -0.000002103 -0.000002248 44 1 -0.000000584 0.000000700 0.000004278 45 1 0.000001070 -0.000001453 -0.000003064 46 1 -0.000000639 0.000000954 -0.000001453 47 1 0.000000585 -0.000000739 -0.000003620 48 1 -0.000001171 0.000001678 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000032 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 2.36D-11 DEPred=-2.44D-12 R=-9.69D+00 Trust test=-9.69D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.54389211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 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0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.661719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632384 2.627216 2 9 0 -3.562715 -1.019390 1.751029 3 9 0 -6.953510 -0.906457 -1.481382 4 8 0 -0.769920 0.276121 -1.203126 5 7 0 -2.139447 1.986225 0.764310 6 7 0 1.556494 -1.068166 0.257567 7 7 0 -1.855715 2.696810 -0.348948 8 7 0 -3.727005 3.486217 0.631607 9 7 0 8.614121 0.926869 -1.746298 10 6 0 -1.497959 -0.215964 -0.101468 11 6 0 -0.872972 -1.582253 0.305328 12 6 0 -1.382469 0.793792 1.068541 13 6 0 -2.971774 -0.418664 -0.466350 14 6 0 -0.802245 -2.536024 -0.888549 15 6 0 0.489479 -1.405536 0.914393 16 6 0 -3.934363 -0.804112 0.467464 17 6 0 -3.417756 -0.207623 -1.772131 18 6 0 2.656131 -0.963921 1.077845 19 6 0 -5.274465 -0.974713 0.158357 20 6 0 -4.752263 -0.367605 -2.134341 21 6 0 -3.261630 2.458903 1.325454 22 6 0 2.412124 -1.233194 2.402276 23 6 0 -5.660251 -0.748762 -1.156401 24 6 0 3.943308 -0.572075 0.491432 25 6 0 -2.836574 3.584769 -0.383141 26 6 0 5.139767 -0.644758 1.221756 27 6 0 3.983323 -0.109706 -0.833253 28 6 0 6.342742 -0.258780 0.652453 29 6 0 5.180902 0.277430 -1.414431 30 6 0 6.368258 0.205837 -0.671538 31 6 0 7.606032 0.603052 -1.263873 32 1 0 -1.530803 -2.008696 1.069482 33 1 0 -0.332055 1.063926 1.199487 34 1 0 -1.766361 0.383442 2.001121 35 1 0 -0.133948 -2.135068 -1.652021 36 1 0 -1.794046 -2.674802 -1.326889 37 1 0 -0.424295 -3.510981 -0.570037 38 1 0 -0.985777 1.225707 -1.277569 39 1 0 -2.686398 0.084262 -2.517597 40 1 0 -5.988679 -1.270778 0.917958 41 1 0 -5.088643 -0.201824 -3.152054 42 1 0 -3.687827 2.036048 2.224126 43 1 0 3.095439 -1.208818 3.239824 44 1 0 -2.900913 4.328220 -1.165558 45 1 0 5.137316 -1.016749 2.241287 46 1 0 3.057951 -0.056527 -1.396687 47 1 0 7.264294 -0.319346 1.222356 48 1 0 5.204634 0.636865 -2.438248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545424 4.266742 6.301802 0.000000 5 N 4.998350 3.468865 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687363 3.058257 4.821418 7 N 5.869602 4.597161 6.344561 2.787168 1.350844 8 N 7.094664 4.645492 5.845566 4.734481 2.188134 9 N 9.345173 12.817744 15.677449 9.422246 11.093449 10 C 3.815712 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593718 2.916657 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952749 4.109470 6.391009 2.829870 4.997078 15 C 1.749150 4.155640 7.834980 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255421 9.944755 4.298646 5.639081 19 C 6.554956 2.338522 2.347892 4.869205 4.354615 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884157 3.517142 5.730092 4.167358 1.340747 22 C 1.712500 6.014028 10.144193 5.040075 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079009 5.079909 6.604488 25 C 7.016489 5.126426 6.190833 3.986300 2.087577 26 C 4.702662 8.726607 12.394466 6.453872 7.753598 27 C 4.966883 8.027997 10.984954 4.783198 6.665842 28 C 6.077045 9.995172 13.481953 7.370159 8.774969 29 C 6.285576 9.388968 12.192212 5.954572 7.826520 30 C 6.759459 10.295350 13.392631 7.158289 8.809795 31 C 8.183990 11.681732 14.639201 8.382550 10.049928 32 H 2.797387 2.360486 6.093241 3.311205 4.052526 33 H 3.241233 3.883499 7.410340 2.566108 2.075254 34 H 3.293702 2.292896 6.379513 3.357321 2.058593 35 H 4.400840 4.958016 6.931453 2.533732 5.181287 36 H 4.822371 3.916906 5.456279 3.126036 5.120311 37 H 3.893456 4.630880 7.088353 3.855178 5.911134 38 H 5.144995 4.566561 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832432 40 H 6.973150 2.577306 2.611601 5.841861 5.044627 41 H 8.347287 5.199720 2.601035 4.762155 5.368726 42 H 5.781123 3.094378 5.749244 4.832968 2.128620 43 H 2.449357 6.825204 11.106872 6.073372 6.613660 44 H 7.958098 6.127103 6.627603 4.578433 3.128764 45 H 4.435177 8.713833 12.651423 6.959233 8.009406 46 H 4.893489 7.393811 10.047831 3.847169 5.987962 47 H 6.780615 10.862490 14.484504 8.413450 9.693081 48 H 7.109492 9.856959 12.293003 6.111543 8.124819 6 7 8 9 10 6 N 0.000000 7 N 5.117234 0.000000 8 N 6.985534 2.255300 0.000000 9 N 7.603008 10.709937 12.826071 0.000000 10 C 3.191370 2.945078 4.383171 10.308526 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572405 2.419652 3.596792 10.386185 1.549796 13 C 4.631536 3.311427 4.126013 11.733784 1.531782 14 C 3.005302 5.365027 6.865310 10.069524 2.546801 15 C 1.297597 4.891340 6.464361 8.861670 2.529223 16 C 5.501209 4.152561 4.298472 12.859296 2.570149 17 C 5.440898 3.591817 4.417923 12.085272 2.544956 18 C 1.375835 5.982762 7.794055 6.859192 4.382543 19 C 6.832319 5.042350 4.745365 14.146963 3.860726 20 C 6.783246 4.579111 4.853201 13.434525 3.840060 21 C 6.065882 2.199277 1.324150 12.361887 3.507357 22 C 2.314976 6.420951 7.943363 7.767967 4.753130 23 C 7.360893 5.196003 4.986929 14.384485 4.326827 24 C 2.449016 6.709733 8.678888 5.391731 5.485046 25 C 6.431125 1.323528 1.353623 11.833894 4.039406 26 C 3.734806 7.910117 9.799637 4.832235 6.781902 27 C 2.828080 6.496572 8.632824 4.832435 5.530937 28 C 4.870237 8.772287 10.743614 3.509834 7.876981 29 C 4.212189 7.516823 9.686764 3.509829 6.824551 30 C 5.063536 8.598997 10.694551 2.592083 7.898118 31 C 6.457914 9.733733 11.846654 1.163544 9.214371 32 H 3.327944 4.925372 5.933726 10.930034 2.141516 33 H 2.999942 2.717628 4.208998 9.419687 2.165626 34 H 4.023495 3.298860 3.917513 11.049564 2.202772 35 H 2.764489 5.292402 7.051515 9.268929 2.819167 36 H 4.039542 5.460255 6.747606 11.021701 2.763188 37 H 3.252045 6.374520 7.830238 10.137607 3.497063 38 H 3.752551 1.945064 4.033509 9.615979 1.929756 39 H 5.199208 3.495494 4.751173 11.358108 2.709281 40 H 7.576728 5.867554 5.275051 15.005655 4.724238 41 H 7.518904 5.168298 5.456353 13.820848 4.711611 42 H 6.403625 3.227065 2.154214 12.974301 3.908384 43 H 3.358867 7.255835 8.682851 7.738115 5.766221 44 H 7.142461 2.102567 2.149697 12.020917 4.873415 45 H 4.093906 8.330805 10.071939 5.636192 7.082135 46 H 2.452416 5.729112 7.918373 5.653346 4.739127 47 H 5.836997 9.733487 11.646457 3.491131 8.862296 48 H 4.845975 7.645723 9.864938 3.491059 7.149309 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827330 4.486852 17 C 3.561091 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404536 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851232 5.829258 20 C 4.740912 4.791952 2.440275 4.675112 6.152068 21 C 4.803882 2.523855 3.402201 5.991634 5.401267 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074387 5.062535 2.795182 5.183268 6.522172 24 C 4.924596 5.528341 6.982782 5.318056 3.578056 25 C 5.570264 3.465741 4.006580 6.469779 6.135909 26 C 6.154004 6.680753 8.288421 6.583144 4.722121 27 C 5.200805 5.764101 6.971618 5.365794 4.115870 28 C 7.344291 7.807684 9.382830 7.655806 5.970288 29 C 6.562422 7.036308 8.237083 6.632506 5.501386 30 C 7.522430 7.965384 9.363136 7.679910 6.298551 31 C 8.895587 9.288148 10.656920 8.982973 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860910 4.219359 3.077375 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881243 2.131195 3.615208 4.907570 40 H 5.161665 5.049979 3.426969 5.635904 6.479561 41 H 5.624140 5.704419 3.426537 5.380069 7.007165 42 H 4.969638 2.862386 3.711739 6.238523 5.568644 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798627 7.183243 6.978317 45 H 6.339660 6.867385 8.570084 6.883492 4.849143 46 H 4.547181 5.149536 6.111813 4.615975 3.709173 47 H 8.285589 8.719476 10.374907 8.627784 6.868244 48 H 7.027731 7.464056 8.476803 6.967883 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751774 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440346 4.090204 6.840828 4.147690 4.709704 22 C 6.648722 7.243270 1.373378 8.011594 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881124 7.709851 1.467735 9.232572 9.085672 25 C 4.603363 4.080356 7.279758 5.198597 4.728406 26 C 9.106821 9.076653 2.508191 10.473582 10.449519 27 C 8.053808 7.461035 2.478592 9.350838 8.835712 28 C 10.293226 10.057263 3.777470 11.649729 11.440157 29 C 9.370130 8.619753 3.758572 10.646888 9.980085 30 C 10.414477 9.856385 4.267149 11.731813 11.230967 31 C 11.754079 11.065234 5.695662 13.054474 12.426880 32 H 2.755095 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613339 5.446780 5.718560 34 H 2.909058 4.160996 4.714474 4.188933 5.155747 35 H 4.550475 3.809575 4.075327 5.572146 4.968439 36 H 3.361568 2.986912 5.339844 4.148442 3.837471 37 H 4.552376 4.617143 4.323431 5.521536 5.573075 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348604 4.590977 7.110526 3.981143 5.089873 43 H 7.567555 8.279118 2.219712 8.922194 9.548598 44 H 5.484123 4.605315 7.995020 5.958825 5.139728 45 H 9.245919 9.484274 2.740924 10.618170 10.833802 46 H 7.275053 6.488340 2.666108 8.525865 7.851136 47 H 11.234536 11.094396 4.655269 12.600877 12.476674 48 H 9.697467 8.689216 4.628207 10.915634 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711911 8.835276 0.000000 24 C 7.860887 2.536322 9.745508 0.000000 25 C 2.089868 7.649847 5.229778 8.000690 0.000000 26 C 8.956949 3.029839 11.059242 1.403628 9.169875 27 C 7.984180 3.768229 9.670127 1.403630 7.769347 28 C 10.004134 4.411476 12.148410 2.425153 10.005257 29 C 9.140139 4.951300 10.892670 2.426028 8.733956 30 C 10.089551 5.212499 12.076067 2.799649 9.809653 31 C 11.324967 6.617336 13.335412 4.228187 10.895611 32 H 4.797991 4.233724 4.857399 5.688929 5.924694 33 H 3.247189 3.775445 6.101289 4.632124 3.889984 34 H 2.645731 4.498241 5.139476 5.982682 4.132621 35 H 6.304944 4.871671 5.719048 4.864293 6.452192 36 H 5.961849 5.803169 4.322758 6.375341 6.415587 37 H 6.876254 4.697684 5.948858 5.370273 7.496912 38 H 3.670969 5.579712 5.075817 5.536900 3.128998 39 H 4.553993 7.206647 3.374994 7.310132 4.102683 40 H 4.638250 8.531008 2.164101 9.965664 5.933377 41 H 5.519558 9.390197 2.146743 9.746189 5.203555 42 H 1.080768 6.923084 4.803497 8.248561 3.149764 43 H 7.584808 1.081203 9.808189 2.945841 8.443527 44 H 3.135220 8.478628 5.778388 8.579153 1.081218 45 H 9.135710 2.738510 11.322701 2.164574 9.573114 46 H 7.326291 4.029114 8.748941 2.148172 7.002266 47 H 10.886890 5.076504 13.148641 3.409850 10.947478 48 H 9.442612 5.892870 11.027640 3.411086 8.807647 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732446 4.912427 6.826545 6.151735 7.009369 34 H 7.025611 6.429288 8.245538 7.742202 8.564267 35 H 6.188027 4.660943 7.125908 5.841594 6.979961 36 H 7.661229 6.340457 8.715634 7.574513 8.680483 37 H 6.510341 5.573603 7.606844 6.817866 7.743631 38 H 6.875140 5.164562 7.722427 6.240665 7.449110 39 H 8.704199 6.881847 9.575607 7.946616 9.241727 40 H 11.150179 10.190960 12.375725 11.515057 12.545947 41 H 11.133138 9.364075 12.047990 10.426532 11.729439 42 H 9.279972 8.532197 10.409069 9.746086 10.623530 43 H 2.927462 4.311188 4.259347 5.312267 5.292574 44 H 9.751016 8.197458 10.478115 9.043593 10.156556 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324288 3.300743 0.000000 34 H 9.927243 2.577937 1.778457 0.000000 35 H 8.219200 3.061658 4.289977 4.727907 0.000000 36 H 9.955389 2.501117 4.743214 4.519874 1.775655 37 H 9.049466 2.483796 4.906068 4.855772 1.774296 38 H 8.614353 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310801 4.507703 4.621124 3.491368 40 H 13.895603 4.521077 6.125969 4.662366 6.452105 41 H 12.859542 5.808990 6.569868 6.159164 5.525987 42 H 11.906757 4.727146 3.640894 2.544184 6.712137 43 H 6.626583 5.172264 4.590867 5.263723 5.934393 44 H 11.148203 6.857776 4.779967 5.184239 7.047469 45 H 4.583062 6.842580 5.943784 7.048330 6.647909 46 H 4.597578 5.563238 4.414485 5.917149 3.817557 47 H 2.673750 8.957177 7.721301 9.091376 8.142044 48 H 2.673390 8.041721 6.638557 8.268434 6.066483 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134727 4.672887 2.394300 0.000000 40 H 4.960399 6.180211 6.006813 4.954214 0.000000 41 H 4.505687 6.274828 4.731283 2.501032 4.303223 42 H 6.195822 7.016233 4.496621 5.224583 4.234984 43 H 6.849163 5.674815 6.556682 8.261331 9.376359 44 H 7.091790 8.242654 3.647722 4.459283 6.724887 45 H 7.970244 6.712395 7.409671 9.223323 11.207296 46 H 5.513811 4.974197 4.243824 5.854383 9.416660 47 H 9.700534 8.515493 8.757882 10.637971 13.290567 48 H 7.822007 7.237381 6.325749 7.910756 11.840333 41 42 43 44 45 41 H 0.000000 42 H 5.989463 0.000000 43 H 10.433089 7.587721 0.000000 44 H 5.408662 4.166922 9.274827 0.000000 45 H 11.589756 9.338255 2.281058 10.236620 0.000000 46 H 8.334831 7.936918 4.777700 7.401856 4.298912 47 H 13.105126 11.247239 4.716003 11.429499 2.459396 48 H 10.352028 10.137619 6.332121 8.996985 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627989 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355920890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813351999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2709 1953. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3297 555. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001391 -0.000001702 -0.000001237 2 9 0.000000894 -0.000001214 0.000001067 3 9 -0.000000682 0.000000885 0.000002696 4 8 -0.000000588 0.000000813 0.000000711 5 7 0.000000089 -0.000000405 0.000002554 6 7 0.000000118 -0.000000222 -0.000001530 7 7 -0.000000044 0.000000149 0.000002658 8 7 0.000000199 -0.000000758 0.000004362 9 7 -0.000000770 0.000001252 -0.000003451 10 6 -0.000000171 0.000000128 0.000000424 11 6 0.000000121 -0.000000405 -0.000000636 12 6 0.000000437 -0.000000784 0.000001189 13 6 -0.000000329 0.000000181 0.000001375 14 6 -0.000000393 0.000000670 -0.000001255 15 6 0.000000453 -0.000000574 -0.000001289 16 6 0.000000328 -0.000000276 0.000000970 17 6 -0.000000664 0.000001112 0.000001706 18 6 0.000000624 -0.000000609 -0.000001791 19 6 0.000000191 -0.000000188 0.000001928 20 6 -0.000000898 0.000001382 0.000001929 21 6 0.000000567 -0.000000875 0.000003151 22 6 0.000001073 -0.000001613 -0.000001938 23 6 -0.000000688 0.000000592 0.000002400 24 6 0.000000234 -0.000000297 -0.000002231 25 6 -0.000000094 0.000000297 0.000003558 26 6 0.000000508 -0.000000766 -0.000002798 27 6 -0.000000359 0.000000542 -0.000001849 28 6 0.000000399 -0.000000287 -0.000003296 29 6 -0.000000581 0.000001001 -0.000002270 30 6 -0.000000269 0.000000497 -0.000002826 31 6 -0.000000721 0.000000886 -0.000003130 32 1 0.000000547 -0.000000749 -0.000000587 33 1 0.000000605 -0.000000831 0.000000875 34 1 0.000001006 -0.000001300 0.000001129 35 1 -0.000000764 0.000001052 -0.000001317 36 1 -0.000000568 0.000000842 -0.000000889 37 1 -0.000000202 0.000000341 -0.000002095 38 1 -0.000000596 0.000000777 0.000001281 39 1 -0.000001226 0.000001632 0.000001314 40 1 0.000000454 -0.000000695 0.000001987 41 1 -0.000001495 0.000002016 0.000002276 42 1 0.000001121 -0.000001532 0.000003008 43 1 0.000001519 -0.000002143 -0.000002239 44 1 -0.000000601 0.000000751 0.000004246 45 1 0.000001087 -0.000001404 -0.000003086 46 1 -0.000000686 0.000000929 -0.000001459 47 1 0.000000571 -0.000000720 -0.000003623 48 1 -0.000001147 0.000001625 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004362 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000057 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -3.82D-11 DEPred=-9.66D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.23001303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25278 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 0.00000 0.00000 2.12450 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07530 A72 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 0.00000 0.00000 2.08932 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01152 -0.00000 0.00000 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3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.339466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632317 2.627223 2 9 0 -3.562725 -1.019425 1.751010 3 9 0 -6.953489 -0.906482 -1.481434 4 8 0 -0.769916 0.276176 -1.203089 5 7 0 -2.139492 1.986225 0.764359 6 7 0 1.556507 -1.068154 0.257564 7 7 0 -1.855754 2.696838 -0.348880 8 7 0 -3.727089 3.486175 0.631647 9 7 0 8.614159 0.926746 -1.746344 10 6 0 -1.497963 -0.215938 -0.101450 11 6 0 -0.872962 -1.582228 0.305327 12 6 0 -1.382498 0.793800 1.068578 13 6 0 -2.971771 -0.418651 -0.466351 14 6 0 -0.802227 -2.535980 -0.888565 15 6 0 0.489488 -1.405505 0.914392 16 6 0 -3.934364 -0.804129 0.467445 17 6 0 -3.417741 -0.207591 -1.772132 18 6 0 2.656142 -0.963894 1.077844 19 6 0 -5.274460 -0.974744 0.158322 20 6 0 -4.752242 -0.367585 -2.134359 21 6 0 -3.261702 2.458861 1.325486 22 6 0 2.412127 -1.233138 2.402280 23 6 0 -5.660236 -0.748775 -1.156436 24 6 0 3.943323 -0.572075 0.491425 25 6 0 -2.836636 3.584771 -0.383079 26 6 0 5.139772 -0.644688 1.221773 27 6 0 3.983356 -0.109802 -0.833294 28 6 0 6.342752 -0.258742 0.652460 29 6 0 5.180940 0.277302 -1.414482 30 6 0 6.368285 0.205776 -0.671566 31 6 0 7.606065 0.602958 -1.263911 32 1 0 -1.530789 -2.008688 1.069475 33 1 0 -0.332089 1.063948 1.199535 34 1 0 -1.766389 0.383430 2.001149 35 1 0 -0.133939 -2.135003 -1.652034 36 1 0 -1.794028 -2.674766 -1.326901 37 1 0 -0.424260 -3.510936 -0.570069 38 1 0 -0.985785 1.225759 -1.277521 39 1 0 -2.686381 0.084320 -2.517586 40 1 0 -5.988677 -1.270834 0.917910 41 1 0 -5.088614 -0.201789 -3.152072 42 1 0 -3.687907 2.035977 2.224139 43 1 0 3.095439 -1.208753 3.239830 44 1 0 -2.900978 4.328235 -1.165483 45 1 0 5.137309 -1.016598 2.241334 46 1 0 3.057991 -0.056674 -1.396746 47 1 0 7.264296 -0.319254 1.222383 48 1 0 5.204685 0.636660 -2.438326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771411 4.686015 0.000000 4 O 4.545393 4.266739 6.301803 0.000000 5 N 4.998313 3.468862 6.048628 2.944632 0.000000 6 N 2.562168 5.332850 8.687363 3.058264 4.821461 7 N 5.869560 4.597161 6.344564 2.787171 1.350844 8 N 7.094630 4.645473 5.845529 4.734472 2.188133 9 N 9.345176 12.817783 15.677454 9.422274 11.093563 10 C 3.815692 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373535 2.395747 3.814271 12 C 3.593683 2.916656 6.358416 2.409079 1.444807 13 C 4.998470 2.372097 4.137929 2.423578 2.826794 14 C 3.952768 4.109458 6.390992 2.829875 4.997077 15 C 1.749152 4.155649 7.834980 2.982931 4.293935 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233373 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255440 9.944757 4.298640 5.639112 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394578 4.115330 2.358434 4.140122 4.557352 21 C 5.884127 3.517124 5.730063 4.167349 1.340747 22 C 1.712500 6.014040 10.144196 5.040051 5.810708 23 C 7.506174 3.595281 1.342758 4.996791 4.854412 24 C 3.975697 7.624135 11.079012 5.079915 6.604546 25 C 7.016450 5.126418 6.190817 3.986295 2.087576 26 C 4.702662 8.726624 12.394467 6.453864 7.753619 27 C 4.966886 8.028037 10.984961 4.783234 6.665965 28 C 6.077046 9.995195 13.481954 7.370159 8.775013 29 C 6.285579 9.389010 12.192218 5.954610 7.826653 30 C 6.759462 10.295385 13.392635 7.158309 8.809889 31 C 8.183993 11.681769 14.639205 8.382574 10.050034 32 H 2.797393 2.360486 6.093248 3.311205 4.052523 33 H 3.241190 3.883500 7.410339 2.566103 2.075254 34 H 3.293672 2.292900 6.379519 3.357321 2.058593 35 H 4.400859 4.958003 6.931423 2.533733 5.181286 36 H 4.822385 3.916884 5.456258 3.126051 5.120308 37 H 3.893488 4.630874 7.088342 3.855180 5.911134 38 H 5.144959 4.566559 6.340467 0.976651 2.465486 39 H 6.427105 4.495236 4.501501 2.331855 3.832427 40 H 6.973157 2.577306 2.611602 5.841861 5.044624 41 H 8.347281 5.199720 2.601035 4.762157 5.368721 42 H 5.781098 3.094349 5.749205 4.832956 2.128619 43 H 2.449355 6.825216 11.106874 6.073345 6.613648 44 H 7.958057 6.127096 6.627589 4.578430 3.128764 45 H 4.435178 8.713840 12.651424 6.959212 8.009384 46 H 4.893492 7.393858 10.047840 3.847229 5.988125 47 H 6.780615 10.862507 14.484504 8.413443 9.693103 48 H 7.109496 9.857009 12.293011 6.111597 8.124989 6 7 8 9 10 6 N 0.000000 7 N 5.117271 0.000000 8 N 6.985574 2.255301 0.000000 9 N 7.603008 10.710052 12.826220 0.000000 10 C 3.191387 2.945081 4.383159 10.308560 0.000000 11 C 2.483722 4.438949 5.825911 10.025456 1.556548 12 C 3.572445 2.419651 3.596791 10.386271 1.549796 13 C 4.631545 3.311429 4.125988 11.733808 1.531781 14 C 3.005287 5.365031 6.865291 10.069488 2.546800 15 C 1.297597 4.891342 6.464364 8.861670 2.529222 16 C 5.501220 4.152562 4.298446 12.859324 2.570148 17 C 5.440899 3.591818 4.417891 12.085281 2.544956 18 C 1.375836 5.982784 7.794090 6.859193 4.382551 19 C 6.832326 5.042352 4.745334 14.146984 3.860725 20 C 6.783245 4.579112 4.853164 13.434528 3.840059 21 C 6.065924 2.199278 1.324149 12.362022 3.507345 22 C 2.314975 6.420935 7.943364 7.767971 4.753121 23 C 7.360895 5.196006 4.986893 14.384496 4.326826 24 C 2.449015 6.709784 8.678956 5.391733 5.485064 25 C 6.431162 1.323528 1.353624 11.834031 4.039400 26 C 3.734810 7.910128 9.799668 4.832235 6.781907 27 C 2.828074 6.496698 8.632964 4.832435 5.530978 28 C 4.870239 8.772322 10.743674 3.509833 7.876993 29 C 4.212185 7.516962 9.686924 3.509830 6.824594 30 C 5.063535 8.599089 10.694670 2.592084 7.898147 31 C 6.457914 9.733839 11.846791 1.163544 9.214403 32 H 3.327942 4.925373 5.933713 10.930031 2.141517 33 H 2.999994 2.717622 4.209003 9.419787 2.165625 34 H 4.023534 3.298860 3.917513 11.049646 2.202775 35 H 2.764479 5.292405 7.051495 9.268896 2.819164 36 H 4.039532 5.460262 6.747580 11.021669 2.763190 37 H 3.252015 6.374524 7.830221 10.137538 3.497063 38 H 3.752569 1.945068 4.033503 9.616036 1.929757 39 H 5.199207 3.495494 4.751144 11.358112 2.709282 40 H 7.576737 5.867557 5.275023 15.005680 4.724237 41 H 7.518899 5.168299 5.456314 13.820842 4.711611 42 H 6.403665 3.227065 2.154215 12.974435 3.908368 43 H 3.358867 7.255811 8.682849 7.738124 5.766210 44 H 7.142496 2.102568 2.149698 12.021061 4.873410 45 H 4.093915 8.330771 10.071922 5.636191 7.082127 46 H 2.452404 5.729288 7.918552 5.653347 4.739185 47 H 5.837001 9.733498 11.646493 3.491130 8.862301 48 H 4.845969 7.645908 9.865143 3.491061 7.149363 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905708 3.060762 0.000000 15 C 1.502818 2.892239 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395404 3.827316 4.486856 17 C 3.561090 3.635193 1.395888 3.611510 4.890690 18 C 3.665200 4.404564 5.861333 4.277678 2.217233 19 C 4.445653 4.370776 2.449864 4.851216 5.829262 20 C 4.740911 4.791951 2.440275 4.675100 6.152065 21 C 4.803874 2.523854 3.402178 5.991617 5.401273 22 C 3.912913 4.504045 6.154575 4.781122 2.437224 23 C 5.074385 5.062535 2.795182 5.183253 6.522172 24 C 4.924596 5.528389 6.982793 5.318039 3.578056 25 C 5.570260 3.465739 4.006568 6.469771 6.135910 26 C 6.154009 6.680772 8.288424 6.583150 4.722125 27 C 5.200800 5.764200 6.971644 5.365743 4.115867 28 C 7.344294 7.807720 9.382837 7.655801 5.970291 29 C 6.562417 7.036411 8.237111 6.632453 5.501383 30 C 7.522429 7.965457 9.363155 7.679880 6.298551 31 C 8.895586 9.288228 10.656941 8.982939 7.708735 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845066 1.092469 3.455603 4.188159 2.618109 34 H 2.745512 1.088790 2.860914 4.219361 3.077387 35 H 2.164019 4.187901 3.522073 1.090998 2.739959 36 H 2.169371 4.235401 2.686574 1.093192 3.442218 37 H 2.165079 4.704693 4.007842 1.093086 2.733386 38 H 3.225357 2.418295 2.703002 3.786247 3.728869 39 H 3.746293 3.881243 2.131196 3.615207 4.907565 40 H 5.161663 5.049980 3.426969 5.635886 6.479566 41 H 5.624139 5.704418 3.426537 5.380059 7.007160 42 H 4.969624 2.862383 3.711709 6.238498 5.568650 43 H 4.949647 5.364371 7.153396 5.830693 3.498193 44 H 6.419478 4.448488 4.798617 7.183237 6.978317 45 H 6.339671 6.867371 8.570080 6.883522 4.849151 46 H 4.547171 5.149667 6.111848 4.615895 3.709166 47 H 8.285594 8.719495 10.374910 8.627790 6.868247 48 H 7.027723 7.464184 8.476838 6.967811 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620640 6.751771 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762043 1.392013 8.096789 2.428527 0.000000 21 C 3.440322 4.090177 6.840867 4.147664 4.709675 22 C 6.648728 7.243261 1.373378 8.011600 8.523994 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881140 7.709851 1.467735 9.232585 9.085671 25 C 4.603352 4.080338 7.279785 5.198585 4.728387 26 C 9.106830 9.076649 2.508192 10.473590 10.449514 27 C 8.053837 7.461047 2.478592 9.350860 8.835717 28 C 10.293240 10.057261 3.777471 11.649740 11.440153 29 C 9.370160 8.619765 3.758572 10.646911 9.980090 30 C 10.414501 9.856390 4.267150 11.731831 11.230968 31 C 11.754105 11.065242 5.695663 13.054494 12.426882 32 H 2.755099 3.857366 4.315327 3.989274 4.830687 33 H 4.123354 4.468654 3.613375 5.446781 5.718557 34 H 2.909065 4.161000 4.714505 4.188939 5.155751 35 H 4.550455 3.809554 4.075326 5.572122 4.968413 36 H 3.361547 2.986910 5.339840 4.148417 3.837461 37 H 4.552369 4.617139 4.323415 5.521527 5.573068 38 H 3.982394 2.865928 4.858596 5.029571 4.178410 39 H 3.355177 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651744 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348569 4.590944 7.110568 3.981104 5.089835 43 H 7.567560 8.279107 2.219712 8.922201 9.548590 44 H 5.484114 4.605299 7.995044 5.958814 5.139711 45 H 9.245922 9.484265 2.740927 10.618174 10.833796 46 H 7.275089 6.488359 2.666107 8.525892 7.851145 47 H 11.234545 11.094391 4.655270 12.600884 12.476668 48 H 9.697504 8.689235 4.628206 10.915662 10.012057 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711882 8.835277 0.000000 24 C 7.860955 2.536323 9.745513 0.000000 25 C 2.089868 7.649836 5.229763 8.000748 0.000000 26 C 8.956982 3.029837 11.059244 1.403628 9.169894 27 C 7.984311 3.768233 9.670138 1.403630 7.769483 28 C 10.004192 4.411477 12.148414 2.425153 10.005303 29 C 9.140286 4.951305 10.892681 2.426029 8.734109 30 C 10.089661 5.212503 12.076075 2.799650 9.809761 31 C 11.325092 6.617340 13.335421 4.228189 10.895737 32 H 4.797978 4.233726 4.857406 5.688928 5.924689 33 H 3.247195 3.775437 6.101288 4.632185 3.889984 34 H 2.645732 4.498244 5.139482 5.982731 4.132621 35 H 6.304928 4.871681 5.719021 4.864281 6.452181 36 H 5.961825 5.803173 4.322738 6.375329 6.415578 37 H 6.876240 4.697692 5.948849 5.370238 7.496905 38 H 3.670964 5.579688 5.075818 5.536920 3.128995 39 H 4.553970 7.206633 3.374994 7.310129 4.102665 40 H 4.638226 8.531019 2.164101 9.965680 5.933366 41 H 5.519528 9.390188 2.146744 9.746183 5.203534 42 H 1.080768 6.923097 4.803458 8.248630 3.149764 43 H 7.584810 1.081203 9.808190 2.945844 8.443510 44 H 3.135220 8.478614 5.778375 8.579209 1.081219 45 H 9.135698 2.738505 11.322701 2.164575 9.573084 46 H 7.326458 4.029119 8.748956 2.148171 7.002448 47 H 10.886927 5.076503 13.148642 3.409850 10.947499 48 H 9.442796 5.892876 11.027655 3.411087 8.807851 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810291 6.134500 8.076438 7.512862 8.386325 33 H 5.732468 4.912550 6.826588 6.151860 7.009457 34 H 7.025632 6.429379 8.245576 7.742298 8.564338 35 H 6.188040 4.660890 7.125909 5.841540 6.979935 36 H 7.661236 6.340414 8.715631 7.574467 8.680458 37 H 6.510340 5.573516 7.606826 6.817774 7.743573 38 H 6.875136 5.164633 7.722437 6.240740 7.449154 39 H 8.704190 6.881854 9.575601 7.946623 9.241727 40 H 11.150191 10.190984 12.375740 11.515082 12.545968 41 H 11.133129 9.364072 12.047981 10.426528 11.729432 42 H 9.280011 8.532323 10.409132 9.746227 10.623641 43 H 2.927459 4.311198 4.259348 5.312278 5.292582 44 H 9.751031 8.197596 10.478158 9.043752 10.156665 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324384 3.300741 0.000000 34 H 9.927321 2.577936 1.778456 0.000000 35 H 8.219169 3.061659 4.289989 4.727911 0.000000 36 H 9.955360 2.501114 4.743220 4.519872 1.775655 37 H 9.049401 2.483799 4.906074 4.855776 1.774296 38 H 8.614404 4.033245 2.566965 3.473980 3.487209 39 H 10.381480 4.310810 4.507700 4.621128 3.491351 40 H 13.895627 4.521080 6.125970 4.662372 6.452081 41 H 12.859535 5.808999 6.569864 6.159168 5.525960 42 H 11.906882 4.727126 3.640902 2.544183 6.712114 43 H 6.626592 5.172265 4.590852 5.263720 5.934405 44 H 11.148333 6.857773 4.779965 5.184239 7.047460 45 H 4.583061 6.842589 5.943764 7.048320 6.647948 46 H 4.597579 5.563228 4.414648 5.917265 3.817466 47 H 2.673749 8.957180 7.721323 9.091397 8.142058 48 H 2.673390 8.041712 6.638710 8.268551 6.066406 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822041 0.000000 39 H 3.134738 4.672887 2.394300 0.000000 40 H 4.960371 6.180200 6.006814 4.954214 0.000000 41 H 4.505682 6.274822 4.731283 2.501031 4.303223 42 H 6.195786 7.016212 4.496613 5.224555 4.234947 43 H 6.849169 5.674827 6.556653 8.261315 9.376371 44 H 7.091786 8.242648 3.647721 4.459266 6.724878 45 H 7.970273 6.712433 7.409642 9.223311 11.207304 46 H 5.513744 4.974072 4.243935 5.854398 9.416688 47 H 9.700542 8.515493 8.757878 10.637961 13.290579 48 H 7.821943 7.237262 6.325854 7.910770 11.840363 41 42 43 44 45 41 H 0.000000 42 H 5.989426 0.000000 43 H 10.433078 7.587732 0.000000 44 H 5.408642 4.166922 9.274806 0.000000 45 H 11.589748 9.338252 2.281042 10.236586 0.000000 46 H 8.334831 7.937074 4.777711 7.402042 4.298911 47 H 13.105115 11.247283 4.716001 11.429516 2.459394 48 H 10.352025 10.137793 6.332134 8.997200 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0627983 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1350096170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0807526402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2532 2067. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001083 -0.000001810 -0.000001769 2 9 0.000000760 -0.000001229 0.000000982 3 9 -0.000000725 0.000000858 0.000002746 4 8 -0.000000514 0.000000704 0.000000297 5 7 0.000000606 -0.000000841 0.000002195 6 7 0.000000245 -0.000000044 -0.000001288 7 7 -0.000000309 0.000000227 0.000002706 8 7 0.000000430 -0.000000066 0.000003690 9 7 -0.000000865 0.000001267 -0.000003447 10 6 0.000000159 -0.000000177 0.000000924 11 6 0.000000202 0.000000131 -0.000000579 12 6 0.000000649 -0.000000623 0.000001213 13 6 -0.000000064 0.000000384 0.000000750 14 6 -0.000000354 0.000000348 -0.000001310 15 6 0.000000463 -0.000000707 -0.000000759 16 6 0.000000096 -0.000000520 0.000001962 17 6 -0.000001017 0.000001110 0.000001275 18 6 0.000000277 -0.000000879 -0.000002002 19 6 0.000000007 -0.000000185 0.000001851 20 6 -0.000001181 0.000001271 0.000002176 21 6 0.000000796 -0.000001056 0.000003208 22 6 0.000001295 -0.000001524 -0.000001829 23 6 -0.000000231 0.000000834 0.000001923 24 6 0.000000331 -0.000000264 -0.000002194 25 6 -0.000000589 0.000000165 0.000004082 26 6 0.000000871 -0.000000737 -0.000002859 27 6 -0.000000410 0.000000716 -0.000002198 28 6 0.000000169 -0.000000440 -0.000003073 29 6 -0.000000593 0.000000945 -0.000002062 30 6 -0.000000219 0.000000594 -0.000003011 31 6 -0.000000783 0.000000846 -0.000003054 32 1 0.000000556 -0.000000728 -0.000000557 33 1 0.000000503 -0.000000772 0.000000922 34 1 0.000000862 -0.000001478 0.000001085 35 1 -0.000000710 0.000001127 -0.000001327 36 1 -0.000000602 0.000000845 -0.000000898 37 1 -0.000000244 0.000000392 -0.000002097 38 1 -0.000000629 0.000000894 0.000001355 39 1 -0.000001115 0.000001600 0.000001428 40 1 0.000000464 -0.000000703 0.000002071 41 1 -0.000001468 0.000002000 0.000002335 42 1 0.000000897 -0.000001502 0.000003263 43 1 0.000001644 -0.000002070 -0.000002250 44 1 -0.000000571 0.000000668 0.000004288 45 1 0.000001053 -0.000001489 -0.000003043 46 1 -0.000000612 0.000000968 -0.000001451 47 1 0.000000589 -0.000000759 -0.000003605 48 1 -0.000001203 0.000001708 -0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004288 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000091 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 8.28D-11 DEPred=-3.34D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.22721316D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40224 0.59776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.778900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632359 2.627219 2 9 0 -3.562719 -1.019404 1.751021 3 9 0 -6.953502 -0.906466 -1.481402 4 8 0 -0.769918 0.276143 -1.203112 5 7 0 -2.139465 1.986225 0.764330 6 7 0 1.556499 -1.068161 0.257566 7 7 0 -1.855730 2.696821 -0.348921 8 7 0 -3.727037 3.486201 0.631624 9 7 0 8.614136 0.926821 -1.746316 10 6 0 -1.497961 -0.215954 -0.101461 11 6 0 -0.872968 -1.582243 0.305327 12 6 0 -1.382481 0.793795 1.068556 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802238 -2.536007 -0.888556 15 6 0 0.489483 -1.405524 0.914392 16 6 0 -3.934363 -0.804119 0.467457 17 6 0 -3.417750 -0.207610 -1.772132 18 6 0 2.656135 -0.963911 1.077844 19 6 0 -5.274463 -0.974725 0.158343 20 6 0 -4.752255 -0.367596 -2.134348 21 6 0 -3.261658 2.458887 1.325467 22 6 0 2.412125 -1.233173 2.402277 23 6 0 -5.660245 -0.748767 -1.156415 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836598 3.584771 -0.383116 26 6 0 5.139768 -0.644728 1.221763 27 6 0 3.983337 -0.109746 -0.833270 28 6 0 6.342745 -0.258763 0.652456 29 6 0 5.180917 0.277378 -1.414452 30 6 0 6.368269 0.205813 -0.671549 31 6 0 7.606045 0.603015 -1.263887 32 1 0 -1.530798 -2.008693 1.069479 33 1 0 -0.332068 1.063935 1.199506 34 1 0 -1.766372 0.383437 2.001132 35 1 0 -0.133944 -2.135042 -1.652026 36 1 0 -1.794039 -2.674788 -1.326894 37 1 0 -0.424281 -3.510963 -0.570050 38 1 0 -0.985781 1.225727 -1.277550 39 1 0 -2.686391 0.084285 -2.517593 40 1 0 -5.988678 -1.270800 0.917939 41 1 0 -5.088632 -0.201810 -3.152061 42 1 0 -3.687858 2.036020 2.224132 43 1 0 3.095439 -1.208793 3.239826 44 1 0 -2.900938 4.328226 -1.165528 45 1 0 5.137312 -1.016686 2.241307 46 1 0 3.057967 -0.056588 -1.396711 47 1 0 7.264294 -0.319306 1.222368 48 1 0 5.204655 0.636781 -2.438280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545412 4.266741 6.301803 0.000000 5 N 4.998335 3.468864 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058260 4.821435 7 N 5.869586 4.597162 6.344562 2.787169 1.350844 8 N 7.094651 4.645485 5.845552 4.734478 2.188133 9 N 9.345174 12.817759 15.677451 9.422257 11.093494 10 C 3.815704 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593705 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391003 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982937 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233379 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255429 9.944756 4.298643 5.639093 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394581 4.115331 2.358433 4.140121 4.557355 21 C 5.884145 3.517135 5.730081 4.167355 1.340747 22 C 1.712500 6.014033 10.144194 5.040066 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624120 11.079011 5.079911 6.604511 25 C 7.016474 5.126424 6.190827 3.986298 2.087577 26 C 4.702662 8.726613 12.394467 6.453869 7.753605 27 C 4.966885 8.028013 10.984957 4.783213 6.665892 28 C 6.077045 9.995181 13.481953 7.370159 8.774986 29 C 6.285577 9.388985 12.192215 5.954587 7.826573 30 C 6.759460 10.295364 13.392632 7.158297 8.809832 31 C 8.183991 11.681746 14.639202 8.382559 10.049969 32 H 2.797389 2.360486 6.093244 3.311205 4.052525 33 H 3.241216 3.883500 7.410340 2.566106 2.075254 34 H 3.293690 2.292898 6.379515 3.357321 2.058593 35 H 4.400847 4.958011 6.931441 2.533733 5.181287 36 H 4.822377 3.916897 5.456271 3.126042 5.120310 37 H 3.893468 4.630878 7.088349 3.855179 5.911134 38 H 5.144981 4.566560 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781113 3.094368 5.749230 4.832964 2.128620 43 H 2.449356 6.825209 11.106873 6.073361 6.613655 44 H 7.958082 6.127101 6.627598 4.578432 3.128764 45 H 4.435177 8.713836 12.651423 6.959224 8.009396 46 H 4.893490 7.393830 10.047835 3.847194 5.988028 47 H 6.780615 10.862496 14.484504 8.413447 9.693088 48 H 7.109494 9.856979 12.293006 6.111565 8.124888 6 7 8 9 10 6 N 0.000000 7 N 5.117248 0.000000 8 N 6.985549 2.255300 0.000000 9 N 7.603008 10.709982 12.826129 0.000000 10 C 3.191377 2.945079 4.383167 10.308539 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572421 2.419651 3.596791 10.386219 1.549796 13 C 4.631539 3.311428 4.126004 11.733793 1.531782 14 C 3.005296 5.365029 6.865303 10.069510 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298463 12.859307 2.570148 17 C 5.440899 3.591817 4.417911 12.085275 2.544956 18 C 1.375836 5.982771 7.794068 6.859192 4.382546 19 C 6.832322 5.042351 4.745354 14.146971 3.860726 20 C 6.783246 4.579111 4.853188 13.434526 3.840059 21 C 6.065898 2.199277 1.324150 12.361940 3.507353 22 C 2.314976 6.420945 7.943363 7.767969 4.753127 23 C 7.360894 5.196004 4.986916 14.384489 4.326827 24 C 2.449016 6.709753 8.678914 5.391732 5.485053 25 C 6.431140 1.323528 1.353623 11.833948 4.039404 26 C 3.734808 7.910120 9.799647 4.832235 6.781904 27 C 2.828078 6.496623 8.632880 4.832435 5.530953 28 C 4.870238 8.772299 10.743636 3.509833 7.876985 29 C 4.212188 7.516879 9.686828 3.509829 6.824568 30 C 5.063535 8.599033 10.694597 2.592083 7.898130 31 C 6.457914 9.733775 11.846707 1.163544 9.214383 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999962 2.717626 4.209000 9.419726 2.165626 34 H 4.023510 3.298860 3.917513 11.049596 2.202773 35 H 2.764485 5.292403 7.051507 9.268916 2.819166 36 H 4.039538 5.460258 6.747597 11.021688 2.763189 37 H 3.252033 6.374522 7.830232 10.137579 3.497063 38 H 3.752558 1.945066 4.033507 9.616001 1.929756 39 H 5.199208 3.495494 4.751162 11.358109 2.709281 40 H 7.576731 5.867555 5.275041 15.005665 4.724237 41 H 7.518902 5.168298 5.456339 13.820845 4.711611 42 H 6.403640 3.227065 2.154215 12.974353 3.908378 43 H 3.358867 7.255825 8.682849 7.738118 5.766216 44 H 7.142475 2.102567 2.149697 12.020973 4.873413 45 H 4.093910 8.330790 10.071930 5.636191 7.082131 46 H 2.452411 5.729184 7.918446 5.653346 4.739151 47 H 5.836998 9.733489 11.646469 3.491130 8.862298 48 H 4.845973 7.645798 9.865020 3.491060 7.149331 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486853 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404547 5.861330 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523855 3.402192 5.991628 5.401269 22 C 3.912913 4.504047 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528360 6.982786 5.318049 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154006 6.680760 8.288422 6.583147 4.722123 27 C 5.200803 5.764141 6.971629 5.365773 4.115869 28 C 7.344292 7.807697 9.382833 7.655805 5.970289 29 C 6.562420 7.036349 8.237094 6.632484 5.501384 30 C 7.522430 7.965413 9.363143 7.679898 6.298551 31 C 8.895586 9.288179 10.656928 8.982959 7.708734 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745509 1.088790 2.860912 4.219360 3.077379 35 H 2.164019 4.187899 3.522083 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746291 3.881243 2.131195 3.615208 4.907569 40 H 5.161664 5.049980 3.426969 5.635897 6.479563 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711728 6.238514 5.568646 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339665 6.867378 8.570082 6.883505 4.849146 46 H 4.547176 5.149589 6.111827 4.615942 3.709170 47 H 8.285591 8.719482 10.374908 8.627787 6.868245 48 H 7.027727 7.464107 8.476817 6.967854 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751773 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090194 6.840843 4.147681 4.709693 22 C 6.648724 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881130 7.709851 1.467735 9.232577 9.085672 25 C 4.603359 4.080349 7.279768 5.198593 4.728399 26 C 9.106824 9.076651 2.508191 10.473585 10.449517 27 C 8.053820 7.461040 2.478592 9.350847 8.835714 28 C 10.293231 10.057262 3.777471 11.649733 11.440155 29 C 9.370142 8.619758 3.758572 10.646897 9.980088 30 C 10.414486 9.856387 4.267150 11.731820 11.230967 31 C 11.754089 11.065237 5.695662 13.054481 12.426880 32 H 2.755097 3.857361 4.315327 3.989271 4.830682 33 H 4.123354 4.468656 3.613353 5.446781 5.718559 34 H 2.909061 4.160997 4.714486 4.188935 5.155748 35 H 4.550467 3.809567 4.075326 5.572137 4.968430 36 H 3.361560 2.986912 5.339842 4.148433 3.837467 37 H 4.552373 4.617142 4.323424 5.521533 5.573073 38 H 3.982394 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348591 4.590965 7.110542 3.981129 5.089859 43 H 7.567557 8.279114 2.219712 8.922196 9.548595 44 H 5.484120 4.605309 7.995029 5.958821 5.139721 45 H 9.245920 9.484270 2.740925 10.618172 10.833800 46 H 7.275068 6.488348 2.666107 8.525876 7.851140 47 H 11.234539 11.094394 4.655269 12.600879 12.476671 48 H 9.697482 8.689224 4.628207 10.915645 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711900 8.835276 0.000000 24 C 7.860914 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229773 8.000713 0.000000 26 C 8.956960 3.029838 11.059243 1.403628 9.169881 27 C 7.984232 3.768231 9.670131 1.403630 7.769401 28 C 10.004155 4.411477 12.148412 2.425153 10.005274 29 C 9.140198 4.951302 10.892675 2.426029 8.734017 30 C 10.089593 5.212501 12.076070 2.799649 9.809695 31 C 11.325015 6.617337 13.335416 4.228188 10.895660 32 H 4.797986 4.233725 4.857402 5.688929 5.924692 33 H 3.247191 3.775442 6.101288 4.632148 3.889984 34 H 2.645731 4.498242 5.139478 5.982701 4.132621 35 H 6.304938 4.871675 5.719038 4.864288 6.452188 36 H 5.961840 5.803171 4.322750 6.375337 6.415584 37 H 6.876249 4.697687 5.948855 5.370260 7.496910 38 H 3.670967 5.579703 5.075817 5.536908 3.128997 39 H 4.553985 7.206642 3.374994 7.310131 4.102676 40 H 4.638242 8.531012 2.164101 9.965671 5.933373 41 H 5.519547 9.390194 2.146743 9.746187 5.203547 42 H 1.080768 6.923088 4.803483 8.248588 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443520 44 H 3.135220 8.478622 5.778384 8.579175 1.081219 45 H 9.135703 2.738508 11.322701 2.164574 9.573100 46 H 7.326358 4.029116 8.748947 2.148171 7.002340 47 H 10.886903 5.076503 13.148641 3.409850 10.947485 48 H 9.442685 5.892872 11.027646 3.411086 8.807729 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810289 6.134503 8.076438 7.512865 8.386326 33 H 5.732453 4.912476 6.826561 6.151785 7.009403 34 H 7.025618 6.429324 8.245552 7.742240 8.564295 35 H 6.188033 4.660921 7.125908 5.841572 6.979951 36 H 7.661232 6.340440 8.715633 7.574494 8.680473 37 H 6.510342 5.573568 7.606838 6.817829 7.743608 38 H 6.875138 5.164591 7.722430 6.240695 7.449128 39 H 8.704196 6.881850 9.575605 7.946619 9.241727 40 H 11.150184 10.190969 12.375731 11.515067 12.545955 41 H 11.133135 9.364074 12.047987 10.426531 11.729436 42 H 9.279986 8.532247 10.409092 9.746142 10.623573 43 H 2.927461 4.311192 4.259347 5.312271 5.292578 44 H 9.751020 8.197513 10.478131 9.043657 10.156599 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324325 3.300742 0.000000 34 H 9.927274 2.577936 1.778457 0.000000 35 H 8.219187 3.061658 4.289982 4.727909 0.000000 36 H 9.955377 2.501116 4.743216 4.519873 1.775655 37 H 9.049440 2.483797 4.906070 4.855773 1.774296 38 H 8.614373 4.033245 2.566968 3.473979 3.487210 39 H 10.381479 4.310804 4.507702 4.621125 3.491362 40 H 13.895612 4.521078 6.125969 4.662368 6.452096 41 H 12.859539 5.808994 6.569866 6.159165 5.525977 42 H 11.906805 4.727139 3.640897 2.544184 6.712128 43 H 6.626586 5.172264 4.590861 5.263722 5.934398 44 H 11.148254 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842584 5.943775 7.048325 6.647925 46 H 4.597579 5.563234 4.414551 5.917196 3.817520 47 H 2.673750 8.957178 7.721308 9.091383 8.142050 48 H 2.673390 8.041717 6.638618 8.268481 6.066452 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134731 4.672887 2.394300 0.000000 40 H 4.960388 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195809 7.016225 4.496618 5.224573 4.234971 43 H 6.849166 5.674820 6.556671 8.261325 9.376364 44 H 7.091789 8.242652 3.647722 4.459276 6.724884 45 H 7.970257 6.712412 7.409658 9.223319 11.207299 46 H 5.513783 4.974146 4.243869 5.854389 9.416672 47 H 9.700538 8.515494 8.757880 10.637967 13.290572 48 H 7.821980 7.237333 6.325792 7.910762 11.840345 41 42 43 44 45 41 H 0.000000 42 H 5.989449 0.000000 43 H 10.433085 7.587725 0.000000 44 H 5.408654 4.166922 9.274819 0.000000 45 H 11.589753 9.338252 2.281051 10.236605 0.000000 46 H 8.334832 7.936981 4.777705 7.401932 4.298911 47 H 13.105122 11.247254 4.716002 11.429504 2.459395 48 H 10.352027 10.137689 6.332126 8.997072 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353447144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810877951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2223. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3342 2802. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001273 -0.000001736 -0.000001429 2 9 0.000000856 -0.000001226 0.000001080 3 9 -0.000000670 0.000000879 0.000002722 4 8 -0.000000560 0.000000759 0.000000554 5 7 0.000000249 -0.000000535 0.000002429 6 7 0.000000138 -0.000000170 -0.000001441 7 7 -0.000000132 0.000000216 0.000002643 8 7 0.000000243 -0.000000545 0.000004173 9 7 -0.000000856 0.000001230 -0.000003427 10 6 -0.000000029 0.000000018 0.000000610 11 6 0.000000168 -0.000000227 -0.000000633 12 6 0.000000531 -0.000000752 0.000001218 13 6 -0.000000209 0.000000261 0.000001150 14 6 -0.000000374 0.000000568 -0.000001276 15 6 0.000000468 -0.000000612 -0.000001103 16 6 0.000000207 -0.000000364 0.000001299 17 6 -0.000000816 0.000001116 0.000001521 18 6 0.000000527 -0.000000692 -0.000001898 19 6 0.000000104 -0.000000187 0.000001874 20 6 -0.000001001 0.000001339 0.000002036 21 6 0.000000617 -0.000000928 0.000003188 22 6 0.000001145 -0.000001585 -0.000001876 23 6 -0.000000534 0.000000675 0.000002240 24 6 0.000000289 -0.000000281 -0.000002213 25 6 -0.000000198 0.000000216 0.000003719 26 6 0.000000578 -0.000000758 -0.000002820 27 6 -0.000000401 0.000000582 -0.000001937 28 6 0.000000300 -0.000000380 -0.000003096 29 6 -0.000000687 0.000000977 -0.000002255 30 6 -0.000000335 0.000000511 -0.000002864 31 6 -0.000000497 0.000000958 -0.000003218 32 1 0.000000545 -0.000000742 -0.000000570 33 1 0.000000563 -0.000000808 0.000000890 34 1 0.000000954 -0.000001360 0.000001107 35 1 -0.000000752 0.000001075 -0.000001312 36 1 -0.000000581 0.000000842 -0.000000892 37 1 -0.000000218 0.000000359 -0.000002095 38 1 -0.000000610 0.000000827 0.000001313 39 1 -0.000001181 0.000001621 0.000001356 40 1 0.000000465 -0.000000698 0.000002017 41 1 -0.000001484 0.000002011 0.000002296 42 1 0.000001046 -0.000001516 0.000003088 43 1 0.000001568 -0.000002117 -0.000002241 44 1 -0.000000597 0.000000733 0.000004253 45 1 0.000001082 -0.000001428 -0.000003080 46 1 -0.000000652 0.000000944 -0.000001459 47 1 0.000000608 -0.000000728 -0.000003614 48 1 -0.000001152 0.000001662 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -4.55D-11 DEPred=-4.78D-11 R= 9.52D-01 Trust test= 9.52D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.13380910D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 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-0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.438524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632342 2.627220 2 9 0 -3.562722 -1.019414 1.751016 3 9 0 -6.953496 -0.906472 -1.481417 4 8 0 -0.769917 0.276157 -1.203102 5 7 0 -2.139477 1.986224 0.764343 6 7 0 1.556503 -1.068158 0.257565 7 7 0 -1.855741 2.696828 -0.348903 8 7 0 -3.727059 3.486190 0.631635 9 7 0 8.614146 0.926788 -1.746329 10 6 0 -1.497962 -0.215947 -0.101456 11 6 0 -0.872966 -1.582237 0.305327 12 6 0 -1.382488 0.793796 1.068565 13 6 0 -2.971772 -0.418656 -0.466351 14 6 0 -0.802233 -2.535995 -0.888560 15 6 0 0.489485 -1.405516 0.914392 16 6 0 -3.934364 -0.804124 0.467451 17 6 0 -3.417746 -0.207601 -1.772132 18 6 0 2.656138 -0.963904 1.077844 19 6 0 -5.274462 -0.974734 0.158334 20 6 0 -4.752249 -0.367590 -2.134353 21 6 0 -3.261676 2.458876 1.325476 22 6 0 2.412126 -1.233158 2.402278 23 6 0 -5.660241 -0.748770 -1.156425 24 6 0 3.943318 -0.572075 0.491427 25 6 0 -2.836614 3.584771 -0.383099 26 6 0 5.139769 -0.644709 1.221768 27 6 0 3.983345 -0.109772 -0.833281 28 6 0 6.342748 -0.258752 0.652458 29 6 0 5.180927 0.277343 -1.414466 30 6 0 6.368276 0.205797 -0.671556 31 6 0 7.606053 0.602990 -1.263898 32 1 0 -1.530794 -2.008691 1.069477 33 1 0 -0.332078 1.063940 1.199519 34 1 0 -1.766380 0.383433 2.001139 35 1 0 -0.133942 -2.135026 -1.652030 36 1 0 -1.794034 -2.674779 -1.326897 37 1 0 -0.424272 -3.510952 -0.570058 38 1 0 -0.985782 1.225741 -1.277537 39 1 0 -2.686387 0.084301 -2.517590 40 1 0 -5.988678 -1.270815 0.917926 41 1 0 -5.088624 -0.201799 -3.152066 42 1 0 -3.687879 2.036002 2.224136 43 1 0 3.095439 -1.208776 3.239828 44 1 0 -2.900955 4.328230 -1.165507 45 1 0 5.137310 -1.016644 2.241320 46 1 0 3.057978 -0.056629 -1.396728 47 1 0 7.264294 -0.319279 1.222376 48 1 0 5.204668 0.636725 -2.438301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545404 4.266740 6.301803 0.000000 5 N 4.998326 3.468863 6.048629 2.944633 0.000000 6 N 2.562168 5.332844 8.687363 3.058261 4.821446 7 N 5.869575 4.597162 6.344562 2.787170 1.350844 8 N 7.094642 4.645481 5.845543 4.734476 2.188133 9 N 9.345175 12.817770 15.677452 9.422264 11.093524 10 C 3.815699 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105088 6.373536 2.395747 3.814271 12 C 3.593696 2.916657 6.358416 2.409080 1.444807 13 C 4.998473 2.372098 4.137929 2.423578 2.826795 14 C 3.952761 4.109462 6.390999 2.829873 4.997077 15 C 1.749151 4.155646 7.834980 2.982935 4.293933 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233377 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255434 9.944757 4.298642 5.639101 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557353 21 C 5.884137 3.517131 5.730074 4.167353 1.340747 22 C 1.712500 6.014036 10.144195 5.040060 5.810709 23 C 7.506174 3.595281 1.342758 4.996791 4.854413 24 C 3.975697 7.624126 11.079011 5.079913 6.604526 25 C 7.016464 5.126422 6.190822 3.986297 2.087577 26 C 4.702662 8.726618 12.394467 6.453866 7.753610 27 C 4.966885 8.028024 10.984958 4.783222 6.665925 28 C 6.077046 9.995187 13.481954 7.370159 8.774997 29 C 6.285578 9.388996 12.192216 5.954597 7.826608 30 C 6.759461 10.295373 13.392633 7.158302 8.809857 31 C 8.183992 11.681756 14.639203 8.382565 10.049998 32 H 2.797391 2.360486 6.093246 3.311205 4.052524 33 H 3.241205 3.883500 7.410339 2.566105 2.075254 34 H 3.293683 2.292899 6.379516 3.357321 2.058593 35 H 4.400852 4.958008 6.931434 2.533733 5.181286 36 H 4.822380 3.916891 5.456266 3.126046 5.120309 37 H 3.893476 4.630876 7.088346 3.855179 5.911134 38 H 5.144971 4.566560 6.340466 0.976652 2.465486 39 H 6.427110 4.495236 4.501501 2.331854 3.832429 40 H 6.973155 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368722 42 H 5.781107 3.094361 5.749220 4.832961 2.128620 43 H 2.449356 6.825212 11.106874 6.073354 6.613652 44 H 7.958071 6.127099 6.627594 4.578431 3.128764 45 H 4.435177 8.713837 12.651423 6.959218 8.009389 46 H 4.893491 7.393842 10.047837 3.847209 5.988072 47 H 6.780615 10.862501 14.484504 8.413444 9.693093 48 H 7.109495 9.856992 12.293008 6.111579 8.124933 6 7 8 9 10 6 N 0.000000 7 N 5.117258 0.000000 8 N 6.985560 2.255301 0.000000 9 N 7.603008 10.710012 12.826168 0.000000 10 C 3.191381 2.945080 4.383164 10.308548 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572431 2.419651 3.596791 10.386241 1.549796 13 C 4.631542 3.311428 4.125997 11.733800 1.531782 14 C 3.005292 5.365030 6.865298 10.069500 2.546800 15 C 1.297597 4.891341 6.464363 8.861670 2.529222 16 C 5.501216 4.152562 4.298456 12.859314 2.570148 17 C 5.440899 3.591817 4.417903 12.085277 2.544956 18 C 1.375836 5.982776 7.794078 6.859193 4.382548 19 C 6.832324 5.042351 4.745346 14.146977 3.860725 20 C 6.783246 4.579111 4.853178 13.434526 3.840059 21 C 6.065909 2.199278 1.324149 12.361975 3.507350 22 C 2.314976 6.420940 7.943364 7.767970 4.753124 23 C 7.360894 5.196004 4.986907 14.384492 4.326827 24 C 2.449015 6.709766 8.678932 5.391732 5.485058 25 C 6.431149 1.323528 1.353623 11.833984 4.039403 26 C 3.734809 7.910122 9.799655 4.832235 6.781905 27 C 2.828076 6.496657 8.632917 4.832435 5.530964 28 C 4.870238 8.772308 10.743651 3.509834 7.876988 29 C 4.212186 7.516916 9.686870 3.509829 6.824579 30 C 5.063535 8.599057 10.694628 2.592083 7.898137 31 C 6.457914 9.733803 11.846743 1.163544 9.214392 32 H 3.327943 4.925373 5.933718 10.930032 2.141516 33 H 2.999976 2.717624 4.209001 9.419753 2.165626 34 H 4.023520 3.298860 3.917513 11.049618 2.202774 35 H 2.764482 5.292404 7.051502 9.268907 2.819165 36 H 4.039535 5.460260 6.747590 11.021679 2.763189 37 H 3.252026 6.374523 7.830228 10.137561 3.497063 38 H 3.752563 1.945067 4.033506 9.616016 1.929756 39 H 5.199207 3.495493 4.751155 11.358110 2.709281 40 H 7.576734 5.867556 5.275034 15.005671 4.724237 41 H 7.518901 5.168298 5.456329 13.820843 4.711611 42 H 6.403651 3.227065 2.154215 12.974388 3.908374 43 H 3.358867 7.255819 8.682849 7.738121 5.766214 44 H 7.142484 2.102567 2.149698 12.021011 4.873412 45 H 4.093913 8.330779 10.071924 5.636191 7.082129 46 H 2.452408 5.729231 7.918494 5.653347 4.739166 47 H 5.837000 9.733491 11.646477 3.491130 8.862299 48 H 4.845971 7.645847 9.865075 3.491060 7.149345 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827321 4.486855 17 C 3.561091 3.635194 1.395888 3.611513 4.890692 18 C 3.665200 4.404554 5.861331 4.277680 2.217233 19 C 4.445654 4.370775 2.449864 4.851222 5.829261 20 C 4.740912 4.791951 2.440275 4.675105 6.152066 21 C 4.803877 2.523854 3.402187 5.991624 5.401271 22 C 3.912913 4.504046 6.154576 4.781120 2.437224 23 C 5.074386 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528373 6.982789 5.318045 3.578056 25 C 5.570262 3.465740 4.006573 6.469774 6.135909 26 C 6.154007 6.680764 8.288423 6.583149 4.722124 27 C 5.200801 5.764167 6.971635 5.365759 4.115868 28 C 7.344293 7.807706 9.382834 7.655804 5.970290 29 C 6.562419 7.036376 8.237101 6.632470 5.501384 30 C 7.522429 7.965432 9.363148 7.679890 6.298551 31 C 8.895586 9.288201 10.656933 8.982950 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618105 34 H 2.745510 1.088790 2.860913 4.219360 3.077383 35 H 2.164019 4.187900 3.522079 1.090998 2.739957 36 H 2.169371 4.235401 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728871 39 H 3.746292 3.881243 2.131195 3.615208 4.907567 40 H 5.161664 5.049980 3.426969 5.635892 6.479564 41 H 5.624140 5.704418 3.426537 5.380063 7.007162 42 H 4.969629 2.862384 3.711721 6.238508 5.568648 43 H 4.949647 5.364374 7.153398 5.830690 3.498193 44 H 6.419480 4.448488 4.798621 7.183239 6.978317 45 H 6.339667 6.867374 8.570081 6.883513 4.849148 46 H 4.547174 5.149625 6.111837 4.615921 3.709168 47 H 8.285592 8.719486 10.374908 8.627789 6.868246 48 H 7.027725 7.464142 8.476826 6.967834 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620636 6.751772 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440331 4.090187 6.840853 4.147674 4.709686 22 C 6.648726 7.243264 1.373378 8.011598 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709851 1.467735 9.232581 9.085671 25 C 4.603356 4.080345 7.279775 5.198589 4.728394 26 C 9.106827 9.076650 2.508192 10.473587 10.449516 27 C 8.053828 7.461043 2.478592 9.350853 8.835715 28 C 10.293235 10.057261 3.777471 11.649736 11.440154 29 C 9.370150 8.619761 3.758572 10.646903 9.980089 30 C 10.414493 9.856388 4.267150 11.731824 11.230967 31 C 11.754096 11.065239 5.695663 13.054487 12.426881 32 H 2.755098 3.857364 4.315327 3.989273 4.830685 33 H 4.123354 4.468655 3.613362 5.446781 5.718558 34 H 2.909062 4.160998 4.714494 4.188936 5.155749 35 H 4.550462 3.809562 4.075326 5.572130 4.968423 36 H 3.361554 2.986911 5.339841 4.148426 3.837465 37 H 4.552372 4.617141 4.323420 5.521530 5.573071 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348583 4.590957 7.110553 3.981119 5.089850 43 H 7.567559 8.279111 2.219712 8.922199 9.548593 44 H 5.484117 4.605305 7.995035 5.958818 5.139717 45 H 9.245920 9.484268 2.740926 10.618173 10.833798 46 H 7.275077 6.488353 2.666107 8.525883 7.851142 47 H 11.234541 11.094392 4.655270 12.600881 12.476670 48 H 9.697491 8.689228 4.628207 10.915653 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711893 8.835277 0.000000 24 C 7.860931 2.536323 9.745511 0.000000 25 C 2.089868 7.649840 5.229768 8.000728 0.000000 26 C 8.956968 3.029837 11.059243 1.403628 9.169885 27 C 7.984267 3.768232 9.670134 1.403630 7.769438 28 C 10.004170 4.411477 12.148412 2.425153 10.005285 29 C 9.140236 4.951304 10.892677 2.426029 8.734058 30 C 10.089622 5.212502 12.076072 2.799649 9.809723 31 C 11.325048 6.617339 13.335418 4.228188 10.895693 32 H 4.797983 4.233725 4.857404 5.688928 5.924691 33 H 3.247193 3.775440 6.101288 4.632164 3.889984 34 H 2.645731 4.498243 5.139479 5.982714 4.132621 35 H 6.304934 4.871678 5.719031 4.864285 6.452186 36 H 5.961834 5.803172 4.322746 6.375333 6.415582 37 H 6.876246 4.697689 5.948853 5.370251 7.496908 38 H 3.670966 5.579696 5.075818 5.536913 3.128997 39 H 4.553979 7.206638 3.374994 7.310130 4.102671 40 H 4.638235 8.531016 2.164101 9.965675 5.933371 41 H 5.519539 9.390192 2.146743 9.746185 5.203541 42 H 1.080768 6.923092 4.803473 8.248606 3.149764 43 H 7.584809 1.081203 9.808190 2.945843 8.443516 44 H 3.135220 8.478618 5.778380 8.579189 1.081219 45 H 9.135698 2.738506 11.322700 2.164575 9.573091 46 H 7.326404 4.029118 8.748951 2.148171 7.002389 47 H 10.886911 5.076503 13.148641 3.409850 10.947489 48 H 9.442735 5.892874 11.027649 3.411086 8.807784 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134501 8.076438 7.512864 8.386325 33 H 5.732459 4.912510 6.826572 6.151819 7.009427 34 H 7.025624 6.429349 8.245562 7.742266 8.564314 35 H 6.188036 4.660907 7.125909 5.841557 6.979944 36 H 7.661234 6.340428 8.715633 7.574482 8.680466 37 H 6.510342 5.573545 7.606833 6.817805 7.743593 38 H 6.875136 5.164609 7.722432 6.240714 7.449139 39 H 8.704193 6.881852 9.575602 7.946620 9.241727 40 H 11.150187 10.190976 12.375735 11.515074 12.545961 41 H 11.133132 9.364073 12.047984 10.426529 11.729434 42 H 9.279996 8.532281 10.409108 9.746180 10.623602 43 H 2.927460 4.311195 4.259347 5.312274 5.292580 44 H 9.751023 8.197550 10.478141 9.043699 10.156627 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324351 3.300741 0.000000 34 H 9.927294 2.577936 1.778456 0.000000 35 H 8.219179 3.061659 4.289985 4.727910 0.000000 36 H 9.955369 2.501115 4.743218 4.519872 1.775655 37 H 9.049423 2.483798 4.906072 4.855774 1.774296 38 H 8.614386 4.033245 2.566967 3.473979 3.487210 39 H 10.381479 4.310807 4.507701 4.621126 3.491358 40 H 13.895619 4.521079 6.125970 4.662369 6.452090 41 H 12.859537 5.808996 6.569865 6.159166 5.525970 42 H 11.906838 4.727134 3.640899 2.544183 6.712123 43 H 6.626589 5.172265 4.590857 5.263722 5.934401 44 H 11.148288 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842586 5.943768 7.048322 6.647936 46 H 4.597579 5.563231 4.414595 5.917227 3.817495 47 H 2.673750 8.957179 7.721314 9.091389 8.142054 48 H 2.673390 8.041715 6.638660 8.268512 6.066430 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134735 4.672888 2.394300 0.000000 40 H 4.960381 6.180204 6.006814 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303223 42 H 6.195800 7.016220 4.496616 5.224566 4.234962 43 H 6.849167 5.674823 6.556663 8.261321 9.376367 44 H 7.091788 8.242651 3.647722 4.459272 6.724882 45 H 7.970265 6.712423 7.409650 9.223315 11.207301 46 H 5.513765 4.974112 4.243899 5.854393 9.416679 47 H 9.700540 8.515495 8.757878 10.637964 13.290575 48 H 7.821963 7.237301 6.325819 7.910765 11.840353 41 42 43 44 45 41 H 0.000000 42 H 5.989440 0.000000 43 H 10.433082 7.587728 0.000000 44 H 5.408649 4.166922 9.274813 0.000000 45 H 11.589751 9.338249 2.281046 10.236594 0.000000 46 H 8.334831 7.937023 4.777708 7.401982 4.298911 47 H 13.105119 11.247265 4.716001 11.429507 2.459395 48 H 10.352026 10.137736 6.332130 8.997130 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351601713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809032310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3314 3004. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3345 2940. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001201 -0.000001768 -0.000001535 2 9 0.000000828 -0.000001222 0.000001042 3 9 -0.000000676 0.000000876 0.000002737 4 8 -0.000000563 0.000000747 0.000000473 5 7 0.000000458 -0.000000651 0.000002290 6 7 0.000000187 -0.000000117 -0.000001361 7 7 -0.000000267 0.000000210 0.000002684 8 7 0.000000303 -0.000000322 0.000003969 9 7 -0.000000893 0.000001242 -0.000003414 10 6 0.000000061 -0.000000038 0.000000714 11 6 0.000000193 -0.000000112 -0.000000596 12 6 0.000000552 -0.000000707 0.000001216 13 6 -0.000000134 0.000000305 0.000001018 14 6 -0.000000367 0.000000497 -0.000001286 15 6 0.000000467 -0.000000646 -0.000001009 16 6 0.000000176 -0.000000424 0.000001562 17 6 -0.000000920 0.000001113 0.000001401 18 6 0.000000456 -0.000000750 -0.000001936 19 6 0.000000049 -0.000000182 0.000001859 20 6 -0.000001050 0.000001313 0.000002099 21 6 0.000000660 -0.000000963 0.000003211 22 6 0.000001218 -0.000001558 -0.000001902 23 6 -0.000000444 0.000000734 0.000002100 24 6 0.000000289 -0.000000280 -0.000002206 25 6 -0.000000298 0.000000166 0.000003854 26 6 0.000000620 -0.000000765 -0.000002860 27 6 -0.000000418 0.000000610 -0.000001956 28 6 0.000000262 -0.000000447 -0.000002982 29 6 -0.000000772 0.000000985 -0.000002255 30 6 -0.000000381 0.000000511 -0.000002852 31 6 -0.000000386 0.000000978 -0.000003266 32 1 0.000000541 -0.000000737 -0.000000569 33 1 0.000000541 -0.000000798 0.000000899 34 1 0.000000922 -0.000001402 0.000001106 35 1 -0.000000736 0.000001092 -0.000001320 36 1 -0.000000594 0.000000842 -0.000000897 37 1 -0.000000226 0.000000366 -0.000002094 38 1 -0.000000614 0.000000846 0.000001326 39 1 -0.000001154 0.000001607 0.000001383 40 1 0.000000464 -0.000000696 0.000002042 41 1 -0.000001473 0.000002002 0.000002317 42 1 0.000000990 -0.000001526 0.000003179 43 1 0.000001585 -0.000002106 -0.000002245 44 1 -0.000000593 0.000000704 0.000004273 45 1 0.000001085 -0.000001459 -0.000003083 46 1 -0.000000626 0.000000967 -0.000001454 47 1 0.000000624 -0.000000743 -0.000003628 48 1 -0.000001148 0.000001703 -0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004273 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000042 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -2.27D-12 DEPred=-2.44D-12 R= 9.32D-01 Trust test= 9.32D-01 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.88231971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 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2.09264 A78 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 0.00000 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0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.800601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632400 2.627215 2 9 0 -3.562713 -1.019380 1.751034 3 9 0 -6.953516 -0.906451 -1.481369 4 8 0 -0.769921 0.276108 -1.203135 5 7 0 -2.139437 1.986224 0.764299 6 7 0 1.556491 -1.068169 0.257568 7 7 0 -1.855707 2.696804 -0.348964 8 7 0 -3.726987 3.486226 0.631599 9 7 0 8.614113 0.926897 -1.746288 10 6 0 -1.497959 -0.215970 -0.101473 11 6 0 -0.872974 -1.582259 0.305328 12 6 0 -1.382462 0.793791 1.068532 13 6 0 -2.971775 -0.418668 -0.466350 14 6 0 -0.802249 -2.536034 -0.888546 15 6 0 0.489477 -1.405543 0.914393 16 6 0 -3.934363 -0.804107 0.467469 17 6 0 -3.417759 -0.207632 -1.772131 18 6 0 2.656129 -0.963927 1.077845 19 6 0 -5.274467 -0.974705 0.158366 20 6 0 -4.752268 -0.367611 -2.134337 21 6 0 -3.261613 2.458912 1.325448 22 6 0 2.412123 -1.233207 2.402275 23 6 0 -5.660255 -0.748760 -1.156393 24 6 0 3.943304 -0.572075 0.491434 25 6 0 -2.836561 3.584769 -0.383155 26 6 0 5.139766 -0.644776 1.221752 27 6 0 3.983316 -0.109681 -0.833243 28 6 0 6.342740 -0.258791 0.652451 29 6 0 5.180894 0.277461 -1.414419 30 6 0 6.368252 0.205851 -0.671531 31 6 0 7.606025 0.603074 -1.263863 32 1 0 -1.530807 -2.008697 1.069483 33 1 0 -0.332047 1.063922 1.199474 34 1 0 -1.766353 0.383445 2.001113 35 1 0 -0.133949 -2.135083 -1.652017 36 1 0 -1.794050 -2.674810 -1.326886 37 1 0 -0.424303 -3.510992 -0.570030 38 1 0 -0.985776 1.225694 -1.277582 39 1 0 -2.686402 0.084247 -2.517600 40 1 0 -5.988679 -1.270763 0.917970 41 1 0 -5.088650 -0.201834 -3.152050 42 1 0 -3.687808 2.036064 2.224123 43 1 0 3.095439 -1.208833 3.239822 44 1 0 -2.900900 4.328216 -1.165575 45 1 0 5.137317 -1.016787 2.241275 46 1 0 3.057941 -0.056489 -1.396672 47 1 0 7.264295 -0.319371 1.222350 48 1 0 5.204623 0.636915 -2.438229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545432 4.266742 6.301802 0.000000 5 N 4.998358 3.468864 6.048632 2.944634 0.000000 6 N 2.562168 5.332830 8.687363 3.058256 4.821409 7 N 5.869612 4.597160 6.344560 2.787168 1.350844 8 N 7.094671 4.645493 5.845574 4.734485 2.188133 9 N 9.345172 12.817735 15.677449 9.422241 11.093424 10 C 3.815717 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105091 6.373538 2.395748 3.814270 12 C 3.593726 2.916657 6.358416 2.409081 1.444807 13 C 4.998481 2.372099 4.137929 2.423578 2.826798 14 C 3.952745 4.109474 6.391014 2.829869 4.997078 15 C 1.749150 4.155639 7.834980 2.982945 4.293926 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233386 3.618375 3.615863 2.751147 3.588954 18 C 2.536709 6.255417 9.944754 4.298648 5.639074 19 C 6.554955 2.338522 2.347892 4.869204 4.354614 20 C 7.394585 4.115331 2.358433 4.140121 4.557358 21 C 5.884164 3.517144 5.730099 4.167361 1.340747 22 C 1.712500 6.014025 10.144193 5.040081 5.810715 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624104 11.079009 5.079908 6.604475 25 C 7.016499 5.126427 6.190836 3.986302 2.087577 26 C 4.702662 8.726603 12.394466 6.453875 7.753594 27 C 4.966883 8.027988 10.984953 4.783191 6.665813 28 C 6.077045 9.995167 13.481953 7.370160 8.774960 29 C 6.285575 9.388958 12.192211 5.954564 7.826488 30 C 6.759458 10.295343 13.392631 7.158286 8.809774 31 C 8.183989 11.681724 14.639201 8.382545 10.049904 32 H 2.797386 2.360488 6.093239 3.311205 4.052526 33 H 3.241244 3.883499 7.410340 2.566109 2.075254 34 H 3.293707 2.292895 6.379512 3.357322 2.058593 35 H 4.400835 4.958021 6.931461 2.533732 5.181288 36 H 4.822368 3.916913 5.456284 3.126032 5.120311 37 H 3.893448 4.630883 7.088355 3.855178 5.911134 38 H 5.145004 4.566560 6.340465 0.976652 2.465485 39 H 6.427121 4.495236 4.501501 2.331851 3.832434 40 H 6.973148 2.577305 2.611601 5.841861 5.044626 41 H 8.347289 5.199720 2.601035 4.762155 5.368728 42 H 5.781128 3.094383 5.749254 4.832971 2.128620 43 H 2.449358 6.825201 11.106871 6.073379 6.613663 44 H 7.958108 6.127103 6.627606 4.578435 3.128764 45 H 4.435177 8.713832 12.651423 6.959239 8.009413 46 H 4.893488 7.393800 10.047829 3.847155 5.987922 47 H 6.780615 10.862486 14.484505 8.413453 9.693077 48 H 7.109492 9.856947 12.293002 6.111531 8.124779 6 7 8 9 10 6 N 0.000000 7 N 5.117225 0.000000 8 N 6.985525 2.255300 0.000000 9 N 7.603009 10.709912 12.826038 0.000000 10 C 3.191366 2.945078 4.383174 10.308518 0.000000 11 C 2.483722 4.438945 5.825923 10.025458 1.556547 12 C 3.572395 2.419652 3.596792 10.386166 1.549796 13 C 4.631534 3.311427 4.126019 11.733780 1.531782 14 C 3.005306 5.365027 6.865315 10.069533 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501207 4.152559 4.298477 12.859290 2.570149 17 C 5.440898 3.591818 4.417932 12.085270 2.544956 18 C 1.375835 5.982758 7.794046 6.859192 4.382541 19 C 6.832318 5.042348 4.745371 14.146958 3.860726 20 C 6.783246 4.579111 4.853212 13.434525 3.840060 21 C 6.065872 2.199277 1.324150 12.361857 3.507360 22 C 2.314976 6.420956 7.943363 7.767966 4.753132 23 C 7.360892 5.196001 4.986938 14.384484 4.326827 24 C 2.449016 6.709722 8.678872 5.391731 5.485042 25 C 6.431117 1.323528 1.353623 11.833864 4.039408 26 C 3.734805 7.910117 9.799630 4.832235 6.781901 27 C 2.828081 6.496543 8.632791 4.832434 5.530927 28 C 4.870236 8.772281 10.743602 3.509834 7.876978 29 C 4.212191 7.516792 9.686727 3.509829 6.824542 30 C 5.063536 8.598977 10.694525 2.592083 7.898112 31 C 6.457915 9.733711 11.846624 1.163544 9.214364 32 H 3.327944 4.925372 5.933728 10.930035 2.141515 33 H 2.999929 2.717629 4.208997 9.419664 2.165626 34 H 4.023485 3.298860 3.917513 11.049544 2.202772 35 H 2.764491 5.292403 7.051520 9.268937 2.819168 36 H 4.039544 5.460253 6.747612 11.021708 2.763187 37 H 3.252053 6.374520 7.830242 10.137623 3.497063 38 H 3.752548 1.945064 4.033511 9.615967 1.929756 39 H 5.199208 3.495495 4.751183 11.358108 2.709280 40 H 7.576726 5.867552 5.275056 15.005650 4.724238 41 H 7.518905 5.168299 5.456365 13.820850 4.711612 42 H 6.403615 3.227065 2.154214 12.974270 3.908388 43 H 3.358867 7.255841 8.682851 7.738113 5.766223 44 H 7.142454 2.102567 2.149697 12.020887 4.873416 45 H 4.093904 8.330815 10.071945 5.636193 7.082137 46 H 2.452419 5.729071 7.918331 5.653346 4.739114 47 H 5.836996 9.733487 11.646451 3.491131 8.862295 48 H 4.845977 7.645680 9.864890 3.491059 7.149297 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827334 4.486851 17 C 3.561090 3.635195 1.395888 3.611519 4.890695 18 C 3.665199 4.404529 5.861326 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851237 5.829258 20 C 4.740912 4.791953 2.440275 4.675115 6.152068 21 C 4.803884 2.523855 3.402206 5.991638 5.401265 22 C 3.912913 4.504050 6.154579 4.781114 2.437224 23 C 5.074387 5.062535 2.795182 5.183272 6.522172 24 C 4.924596 5.528329 6.982779 5.318060 3.578056 25 C 5.570266 3.465741 4.006583 6.469782 6.135909 26 C 6.154003 6.680749 8.288420 6.583142 4.722120 27 C 5.200806 5.764077 6.971612 5.365807 4.115871 28 C 7.344290 7.807676 9.382828 7.655807 5.970288 29 C 6.562424 7.036283 8.237077 6.632518 5.501386 30 C 7.522430 7.965367 9.363132 7.679917 6.298551 31 C 8.895587 9.288129 10.656915 8.982981 7.708735 32 H 1.094772 2.806411 2.638819 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618097 34 H 2.745506 1.088790 2.860909 4.219358 3.077371 35 H 2.164018 4.187896 3.522094 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703002 3.786243 3.728878 39 H 3.746289 3.881244 2.131194 3.615207 4.907571 40 H 5.161666 5.049979 3.426969 5.635909 6.479560 41 H 5.624140 5.704420 3.426538 5.380072 7.007166 42 H 4.969640 2.862386 3.711746 6.238529 5.568641 43 H 4.949648 5.364383 7.153402 5.830683 3.498193 44 H 6.419482 4.448489 4.798629 7.183246 6.978318 45 H 6.339657 6.867390 8.570085 6.883483 4.849141 46 H 4.547183 5.149504 6.111805 4.615995 3.709174 47 H 8.285588 8.719472 10.374907 8.627781 6.868243 48 H 7.027733 7.464025 8.476795 6.967901 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620626 6.751774 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440350 4.090212 6.840819 4.147696 4.709712 22 C 6.648721 7.243272 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613963 1.388695 1.387836 24 C 7.881121 7.709851 1.467735 9.232570 9.085673 25 C 4.603364 4.080362 7.279753 5.198599 4.728412 26 C 9.106819 9.076655 2.508191 10.473580 10.449521 27 C 8.053802 7.461033 2.478592 9.350834 8.835711 28 C 10.293223 10.057264 3.777470 11.649727 11.440158 29 C 9.370123 8.619751 3.758572 10.646883 9.980085 30 C 10.414472 9.856384 4.267149 11.731809 11.230967 31 C 11.754073 11.065234 5.695662 13.054470 12.426880 32 H 2.755094 3.857356 4.315326 3.989269 4.830677 33 H 4.123354 4.468658 3.613331 5.446780 5.718561 34 H 2.909057 4.160996 4.714465 4.188932 5.155746 35 H 4.550480 3.809581 4.075326 5.572153 4.968446 36 H 3.361574 2.986912 5.339845 4.148449 3.837473 37 H 4.552379 4.617143 4.323435 5.521539 5.573076 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651729 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348611 4.590985 7.110516 3.981152 5.089883 43 H 7.567554 8.279120 2.219712 8.922192 9.548599 44 H 5.484124 4.605320 7.995016 5.958826 5.139733 45 H 9.245919 9.484276 2.740924 10.618169 10.833804 46 H 7.275045 6.488336 2.666108 8.525860 7.851134 47 H 11.234534 11.094398 4.655269 12.600875 12.476676 48 H 9.697458 8.689213 4.628207 10.915628 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711918 8.835276 0.000000 24 C 7.860872 2.536322 9.745507 0.000000 25 C 2.089868 7.649850 5.229782 8.000677 0.000000 26 C 8.956942 3.029839 11.059242 1.403628 9.169873 27 C 7.984148 3.768228 9.670125 1.403630 7.769316 28 C 10.004121 4.411476 12.148410 2.425152 10.005249 29 C 9.140105 4.951299 10.892668 2.426028 8.733921 30 C 10.089525 5.212498 12.076066 2.799648 9.809630 31 C 11.324939 6.617335 13.335411 4.228187 10.895584 32 H 4.797993 4.233723 4.857398 5.688929 5.924696 33 H 3.247188 3.775447 6.101289 4.632109 3.889984 34 H 2.645731 4.498239 5.139475 5.982670 4.132621 35 H 6.304948 4.871668 5.719056 4.864295 6.452196 36 H 5.961855 5.803168 4.322763 6.375344 6.415589 37 H 6.876257 4.697682 5.948860 5.370282 7.496915 38 H 3.670971 5.579719 5.075816 5.536896 3.129000 39 H 4.554000 7.206651 3.374994 7.310133 4.102689 40 H 4.638254 8.531005 2.164101 9.965661 5.933378 41 H 5.519567 9.390200 2.146743 9.746191 5.203561 42 H 1.080768 6.923080 4.803507 8.248544 3.149763 43 H 7.584807 1.081203 9.808188 2.945840 8.443531 44 H 3.135220 8.478632 5.778391 8.579142 1.081219 45 H 9.135713 2.738511 11.322701 2.164574 9.573123 46 H 7.326251 4.029113 8.748938 2.148172 7.002223 47 H 10.886883 5.076504 13.148642 3.409850 10.947476 48 H 9.442568 5.892868 11.027637 3.411086 8.807600 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732441 4.912397 6.826535 6.151705 7.009348 34 H 7.025605 6.429265 8.245529 7.742179 8.564250 35 H 6.188023 4.660956 7.125906 5.841607 6.979967 36 H 7.661227 6.340467 8.715634 7.574524 8.680488 37 H 6.510341 5.573625 7.606848 6.817888 7.743645 38 H 6.875143 5.164546 7.722426 6.240647 7.449101 39 H 8.704202 6.881846 9.575610 7.946614 9.241727 40 H 11.150177 10.190954 12.375722 11.515051 12.545942 41 H 11.133141 9.364076 12.047993 10.426534 11.729441 42 H 9.279963 8.532166 10.409054 9.746053 10.623504 43 H 2.927463 4.311186 4.259346 5.312264 5.292572 44 H 9.751015 8.197427 10.478108 9.043558 10.156533 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413196 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324266 3.300744 0.000000 34 H 9.927224 2.577937 1.778457 0.000000 35 H 8.219207 3.061658 4.289974 4.727905 0.000000 36 H 9.955396 2.501118 4.743213 4.519875 1.775655 37 H 9.049481 2.483796 4.906067 4.855771 1.774296 38 H 8.614342 4.033244 2.566971 3.473979 3.487210 39 H 10.381478 4.310798 4.507704 4.621123 3.491371 40 H 13.895598 4.521077 6.125969 4.662365 6.452112 41 H 12.859545 5.808988 6.569869 6.159164 5.525994 42 H 11.906728 4.727150 3.640893 2.544184 6.712142 43 H 6.626581 5.172263 4.590871 5.263722 5.934390 44 H 11.148176 6.857777 4.779967 5.184239 7.047474 45 H 4.583063 6.842577 5.943790 7.048332 6.647899 46 H 4.597579 5.563241 4.414444 5.917120 3.817580 47 H 2.673750 8.957176 7.721297 9.091371 8.142039 48 H 2.673390 8.041724 6.638519 8.268405 6.066502 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983675 4.822040 0.000000 39 H 3.134722 4.672886 2.394301 0.000000 40 H 4.960407 6.180214 6.006812 4.954214 0.000000 41 H 4.505687 6.274829 4.731284 2.501033 4.303223 42 H 6.195831 7.016237 4.496623 5.224591 4.234992 43 H 6.849162 5.674812 6.556690 8.261335 9.376356 44 H 7.091792 8.242656 3.647724 4.459289 6.724887 45 H 7.970236 6.712385 7.409679 9.223327 11.207294 46 H 5.513828 4.974229 4.243798 5.854380 9.416654 47 H 9.700531 8.515492 8.757885 10.637974 13.290565 48 H 7.822022 7.237411 6.325725 7.910753 11.840326 41 42 43 44 45 41 H 0.000000 42 H 5.989473 0.000000 43 H 10.433091 7.587717 0.000000 44 H 5.408668 4.166922 9.274833 0.000000 45 H 11.589759 9.338256 2.281062 10.236632 0.000000 46 H 8.334832 7.936881 4.777697 7.401813 4.298912 47 H 13.105130 11.247230 4.716004 11.429499 2.459397 48 H 10.352029 10.137577 6.332117 8.996936 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356826050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814257371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3240 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001429 -0.000001701 -0.000001116 2 9 0.000000945 -0.000001202 0.000001066 3 9 -0.000000615 0.000000902 0.000002711 4 8 -0.000000624 0.000000857 0.000000836 5 7 0.000000343 -0.000000356 0.000002323 6 7 0.000000043 -0.000000289 -0.000001479 7 7 -0.000000200 0.000000191 0.000002766 8 7 0.000000110 -0.000000663 0.000004308 9 7 -0.000000742 0.000001257 -0.000003449 10 6 -0.000000166 0.000000254 0.000000312 11 6 0.000000193 -0.000000537 -0.000000572 12 6 0.000000330 -0.000000821 0.000001196 13 6 -0.000000262 0.000000159 0.000001525 14 6 -0.000000391 0.000000759 -0.000001238 15 6 0.000000432 -0.000000525 -0.000001515 16 6 0.000000402 -0.000000271 0.000000970 17 6 -0.000000750 0.000001127 0.000001617 18 6 0.000000787 -0.000000527 -0.000001719 19 6 0.000000115 -0.000000191 0.000001889 20 6 -0.000000822 0.000001392 0.000001936 21 6 0.000000411 -0.000000825 0.000003225 22 6 0.000001084 -0.000001596 -0.000002096 23 6 -0.000000795 0.000000563 0.000002371 24 6 0.000000105 -0.000000333 -0.000002243 25 6 0.000000129 0.000000131 0.000003503 26 6 0.000000380 -0.000000776 -0.000002820 27 6 -0.000000344 0.000000477 -0.000001681 28 6 0.000000497 -0.000000267 -0.000003305 29 6 -0.000000671 0.000001029 -0.000002371 30 6 -0.000000349 0.000000437 -0.000002688 31 6 -0.000000591 0.000000927 -0.000003213 32 1 0.000000503 -0.000000756 -0.000000598 33 1 0.000000608 -0.000000863 0.000000854 34 1 0.000001029 -0.000001266 0.000001169 35 1 -0.000000776 0.000001032 -0.000001327 36 1 -0.000000587 0.000000836 -0.000000899 37 1 -0.000000189 0.000000322 -0.000002093 38 1 -0.000000593 0.000000739 0.000001264 39 1 -0.000001239 0.000001635 0.000001293 40 1 0.000000451 -0.000000693 0.000001989 41 1 -0.000001478 0.000002010 0.000002308 42 1 0.000001118 -0.000001615 0.000003097 43 1 0.000001480 -0.000002166 -0.000002219 44 1 -0.000000620 0.000000744 0.000004279 45 1 0.000001108 -0.000001393 -0.000003099 46 1 -0.000000688 0.000000934 -0.000001458 47 1 0.000000569 -0.000000713 -0.000003653 48 1 -0.000001111 0.000001629 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004308 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000070 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -5.00D-12 DEPred=-2.80D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.02228252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45702 0.54298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 -0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.874762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632365 2.627219 2 9 0 -3.562718 -1.019398 1.751024 3 9 0 -6.953504 -0.906464 -1.481396 4 8 0 -0.769919 0.276136 -1.203116 5 7 0 -2.139460 1.986225 0.764323 6 7 0 1.556498 -1.068163 0.257566 7 7 0 -1.855726 2.696818 -0.348930 8 7 0 -3.727029 3.486205 0.631617 9 7 0 8.614132 0.926835 -1.746311 10 6 0 -1.497960 -0.215957 -0.101463 11 6 0 -0.872969 -1.582246 0.305328 12 6 0 -1.382477 0.793794 1.068551 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802240 -2.536012 -0.888553 15 6 0 0.489482 -1.405527 0.914393 16 6 0 -3.934363 -0.804116 0.467459 17 6 0 -3.417751 -0.207615 -1.772131 18 6 0 2.656134 -0.963914 1.077845 19 6 0 -5.274464 -0.974721 0.158348 20 6 0 -4.752257 -0.367600 -2.134346 21 6 0 -3.261650 2.458891 1.325462 22 6 0 2.412125 -1.233178 2.402277 23 6 0 -5.660247 -0.748766 -1.156411 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836592 3.584770 -0.383125 26 6 0 5.139769 -0.644742 1.221760 27 6 0 3.983332 -0.109729 -0.833263 28 6 0 6.342745 -0.258773 0.652453 29 6 0 5.180912 0.277398 -1.414444 30 6 0 6.368266 0.205821 -0.671546 31 6 0 7.606041 0.603026 -1.263883 32 1 0 -1.530799 -2.008693 1.069480 33 1 0 -0.332064 1.063933 1.199499 34 1 0 -1.766368 0.383439 2.001128 35 1 0 -0.133945 -2.135051 -1.652024 36 1 0 -1.794041 -2.674792 -1.326891 37 1 0 -0.424286 -3.510969 -0.570045 38 1 0 -0.985779 1.225721 -1.277556 39 1 0 -2.686393 0.084276 -2.517594 40 1 0 -5.988679 -1.270792 0.917945 41 1 0 -5.088635 -0.201816 -3.152059 42 1 0 -3.687850 2.036028 2.224128 43 1 0 3.095440 -1.208799 3.239826 44 1 0 -2.900932 4.328223 -1.165538 45 1 0 5.137315 -1.016714 2.241298 46 1 0 3.057961 -0.056561 -1.396701 47 1 0 7.264296 -0.319327 1.222362 48 1 0 5.204647 0.636815 -2.438268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998340 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058259 4.821430 7 N 5.869591 4.597160 6.344562 2.787169 1.350844 8 N 7.094654 4.645484 5.845554 4.734479 2.188133 9 N 9.345174 12.817755 15.677451 9.422254 11.093481 10 C 3.815706 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593709 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109467 6.391005 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255427 9.944755 4.298644 5.639089 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884149 3.517134 5.730083 4.167356 1.340747 22 C 1.712500 6.014032 10.144194 5.040069 5.810712 23 C 7.506174 3.595281 1.342758 4.996790 4.854414 24 C 3.975696 7.624117 11.079010 5.079911 6.604504 25 C 7.016479 5.126423 6.190828 3.986299 2.087577 26 C 4.702662 8.726612 12.394466 6.453870 7.753605 27 C 4.966884 8.028008 10.984955 4.783207 6.665874 28 C 6.077045 9.995179 13.481953 7.370160 8.774983 29 C 6.285576 9.388979 12.192213 5.954582 7.826554 30 C 6.759460 10.295360 13.392632 7.158295 8.809821 31 C 8.183991 11.681742 14.639202 8.382557 10.049958 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241222 3.883500 7.410340 2.566106 2.075254 34 H 3.293693 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958014 6.931445 2.533733 5.181287 36 H 4.822375 3.916901 5.456273 3.126040 5.120310 37 H 3.893465 4.630880 7.088350 3.855179 5.911134 38 H 5.144985 4.566560 6.340466 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781116 3.094367 5.749232 4.832964 2.128620 43 H 2.449357 6.825208 11.106872 6.073364 6.613657 44 H 7.958087 6.127099 6.627598 4.578432 3.128764 45 H 4.435177 8.713836 12.651423 6.959228 8.009403 46 H 4.893490 7.393823 10.047833 3.847184 5.988003 47 H 6.780615 10.862495 14.484505 8.413449 9.693089 48 H 7.109493 9.856972 12.293005 6.111557 8.124863 6 7 8 9 10 6 N 0.000000 7 N 5.117244 0.000000 8 N 6.985545 2.255300 0.000000 9 N 7.603008 10.709969 12.826113 0.000000 10 C 3.191375 2.945079 4.383167 10.308535 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572416 2.419651 3.596792 10.386209 1.549796 13 C 4.631538 3.311428 4.126005 11.733791 1.531782 14 C 3.005298 5.365029 6.865304 10.069515 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152560 4.298463 12.859304 2.570149 17 C 5.440898 3.591818 4.417914 12.085274 2.544956 18 C 1.375836 5.982768 7.794065 6.859193 4.382545 19 C 6.832321 5.042350 4.745355 14.146969 3.860726 20 C 6.783246 4.579112 4.853190 13.434526 3.840059 21 C 6.065893 2.199277 1.324150 12.361925 3.507353 22 C 2.314976 6.420947 7.943364 7.767968 4.753127 23 C 7.360893 5.196003 4.986918 14.384488 4.326827 24 C 2.449016 6.709747 8.678907 5.391732 5.485051 25 C 6.431135 1.323528 1.353623 11.833933 4.039405 26 C 3.734807 7.910122 9.799648 4.832235 6.781904 27 C 2.828079 6.496605 8.632860 4.832435 5.530947 28 C 4.870237 8.772298 10.743633 3.509834 7.876984 29 C 4.212188 7.516860 9.686806 3.509829 6.824562 30 C 5.063535 8.599022 10.694584 2.592084 7.898126 31 C 6.457914 9.733763 11.846693 1.163544 9.214380 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999956 2.717626 4.209000 9.419714 2.165626 34 H 4.023505 3.298860 3.917513 11.049586 2.202773 35 H 2.764486 5.292403 7.051509 9.268920 2.819166 36 H 4.039539 5.460257 6.747598 11.021692 2.763188 37 H 3.252037 6.374522 7.830233 10.137588 3.497063 38 H 3.752556 1.945066 4.033507 9.615995 1.929756 39 H 5.199207 3.495495 4.751166 11.358109 2.709281 40 H 7.576731 5.867554 5.275041 15.005662 4.724238 41 H 7.518902 5.168299 5.456343 13.820846 4.711611 42 H 6.403636 3.227065 2.154215 12.974338 3.908379 43 H 3.358867 7.255828 8.682850 7.738117 5.766218 44 H 7.142471 2.102567 2.149697 12.020958 4.873414 45 H 4.093908 8.330799 10.071938 5.636192 7.082133 46 H 2.452413 5.729156 7.918418 5.653347 4.739142 47 H 5.836998 9.733492 11.646470 3.491131 8.862298 48 H 4.845974 7.645771 9.864991 3.491060 7.149323 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404543 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803879 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528354 6.982785 5.318051 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680759 8.288422 6.583145 4.722122 27 C 5.200804 5.764127 6.971625 5.365781 4.115870 28 C 7.344291 7.807694 9.382832 7.655804 5.970289 29 C 6.562421 7.036334 8.237090 6.632492 5.501385 30 C 7.522430 7.965404 9.363141 7.679902 6.298551 31 C 8.895587 9.288170 10.656926 8.982964 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219359 3.077377 35 H 2.164018 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635899 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568645 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867383 8.570083 6.883498 4.849145 46 H 4.547178 5.149569 6.111821 4.615956 3.709171 47 H 8.285590 8.719482 10.374908 8.627784 6.868244 48 H 7.027729 7.464089 8.476812 6.967865 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090197 6.840839 4.147681 4.709696 22 C 6.648724 7.243268 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085672 25 C 4.603358 4.080352 7.279766 5.198593 4.728401 26 C 9.106824 9.076652 2.508191 10.473584 10.449518 27 C 8.053816 7.461038 2.478592 9.350844 8.835713 28 C 10.293230 10.057262 3.777470 11.649732 11.440156 29 C 9.370138 8.619756 3.758572 10.646894 9.980086 30 C 10.414484 9.856386 4.267150 11.731818 11.230967 31 C 11.754086 11.065237 5.695663 13.054480 12.426880 32 H 2.755097 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468657 3.613349 5.446781 5.718559 34 H 2.909060 4.160998 4.714481 4.188935 5.155749 35 H 4.550470 3.809569 4.075326 5.572140 4.968432 36 H 3.361563 2.986911 5.339843 4.148436 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590967 7.110538 3.981130 5.089861 43 H 7.567557 8.279115 2.219712 8.922196 9.548596 44 H 5.484119 4.605311 7.995027 5.958821 5.139723 45 H 9.245920 9.484272 2.740925 10.618172 10.833800 46 H 7.275062 6.488344 2.666108 8.525872 7.851138 47 H 11.234539 11.094395 4.655269 12.600879 12.476672 48 H 9.697476 8.689221 4.628207 10.915641 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860906 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229773 8.000706 0.000000 26 C 8.956960 3.029838 11.059243 1.403628 9.169883 27 C 7.984214 3.768230 9.670129 1.403630 7.769382 28 C 10.004152 4.411477 12.148411 2.425153 10.005272 29 C 9.140178 4.951301 10.892673 2.426029 8.733996 30 C 10.089581 5.212500 12.076069 2.799649 9.809683 31 C 11.325002 6.617337 13.335415 4.228188 10.895646 32 H 4.797987 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632140 3.889984 34 H 2.645731 4.498241 5.139478 5.982695 4.132621 35 H 6.304939 4.871674 5.719041 4.864290 6.452189 36 H 5.961842 5.803170 4.322752 6.375338 6.415584 37 H 6.876250 4.697686 5.948855 5.370264 7.496910 38 H 3.670968 5.579706 5.075817 5.536906 3.128998 39 H 4.553987 7.206643 3.374994 7.310131 4.102679 40 H 4.638241 8.531011 2.164101 9.965669 5.933373 41 H 5.519550 9.390195 2.146743 9.746187 5.203550 42 H 1.080768 6.923087 4.803485 8.248580 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443522 44 H 3.135220 8.478624 5.778384 8.579169 1.081219 45 H 9.135710 2.738509 11.322701 2.164574 9.573109 46 H 7.326333 4.029115 8.748945 2.148171 7.002312 47 H 10.886903 5.076504 13.148642 3.409850 10.947488 48 H 9.442659 5.892871 11.027643 3.411086 8.807700 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134504 8.076437 7.512866 8.386326 33 H 5.732453 4.912458 6.826558 6.151767 7.009393 34 H 7.025617 6.429311 8.245549 7.742227 8.564286 35 H 6.188029 4.660930 7.125907 5.841580 6.979954 36 H 7.661230 6.340446 8.715632 7.574501 8.680476 37 H 6.510340 5.573582 7.606838 6.817843 7.743616 38 H 6.875140 5.164580 7.722430 6.240684 7.449122 39 H 8.704197 6.881848 9.575606 7.946617 9.241727 40 H 11.150183 10.190966 12.375729 11.515063 12.545953 41 H 11.133136 9.364073 12.047988 10.426531 11.729436 42 H 9.279985 8.532230 10.409088 9.746123 10.623561 43 H 2.927462 4.311190 4.259347 5.312269 5.292576 44 H 9.751022 8.197494 10.478129 9.043635 10.156587 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324314 3.300743 0.000000 34 H 9.927264 2.577937 1.778457 0.000000 35 H 8.219192 3.061658 4.289981 4.727908 0.000000 36 H 9.955381 2.501116 4.743216 4.519874 1.775655 37 H 9.049449 2.483797 4.906070 4.855773 1.774296 38 H 8.614367 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310803 4.507702 4.621125 3.491363 40 H 13.895610 4.521078 6.125969 4.662368 6.452100 41 H 12.859540 5.808992 6.569867 6.159166 5.525979 42 H 11.906792 4.727139 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590863 5.263722 5.934396 44 H 11.148240 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842582 5.943781 7.048329 6.647918 46 H 4.597579 5.563236 4.414525 5.917178 3.817535 47 H 2.673750 8.957178 7.721309 9.091383 8.142046 48 H 2.673390 8.041719 6.638596 8.268463 6.066464 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134729 4.672886 2.394301 0.000000 40 H 4.960392 6.180208 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195811 7.016226 4.496619 5.224575 4.234971 43 H 6.849165 5.674819 6.556674 8.261326 9.376362 44 H 7.091789 8.242653 3.647723 4.459279 6.724883 45 H 7.970250 6.712403 7.409664 9.223320 11.207299 46 H 5.513795 4.974167 4.243851 5.854386 9.416668 47 H 9.700535 8.515491 8.757882 10.637968 13.290571 48 H 7.821991 7.237351 6.325776 7.910759 11.840341 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587724 0.000000 44 H 5.408657 4.166922 9.274822 0.000000 45 H 11.589754 9.338258 2.281054 10.236615 0.000000 46 H 8.334831 7.936957 4.777702 7.401903 4.298911 47 H 13.105123 11.247254 4.716003 11.429507 2.459396 48 H 10.352027 10.137664 6.332124 8.997041 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354594880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812025684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001268 -0.000001754 -0.000001407 2 9 0.000000858 -0.000001212 0.000001010 3 9 -0.000000665 0.000000883 0.000002728 4 8 -0.000000577 0.000000795 0.000000609 5 7 0.000000497 -0.000000541 0.000002218 6 7 0.000000130 -0.000000168 -0.000001371 7 7 -0.000000276 0.000000187 0.000002743 8 7 0.000000275 -0.000000381 0.000004018 9 7 -0.000000807 0.000001271 -0.000003442 10 6 -0.000000013 0.000000063 0.000000562 11 6 0.000000209 -0.000000238 -0.000000552 12 6 0.000000468 -0.000000731 0.000001196 13 6 -0.000000166 0.000000260 0.000001178 14 6 -0.000000382 0.000000566 -0.000001261 15 6 0.000000447 -0.000000612 -0.000001186 16 6 0.000000254 -0.000000394 0.000001448 17 6 -0.000000875 0.000001119 0.000001447 18 6 0.000000565 -0.000000687 -0.000001846 19 6 0.000000065 -0.000000181 0.000001862 20 6 -0.000000996 0.000001334 0.000002055 21 6 0.000000555 -0.000000938 0.000003246 22 6 0.000001186 -0.000001561 -0.000002002 23 6 -0.000000523 0.000000689 0.000002164 24 6 0.000000200 -0.000000303 -0.000002226 25 6 -0.000000188 0.000000136 0.000003773 26 6 0.000000592 -0.000000763 -0.000002853 27 6 -0.000000368 0.000000584 -0.000001896 28 6 0.000000346 -0.000000371 -0.000003156 29 6 -0.000000692 0.000001002 -0.000002254 30 6 -0.000000311 0.000000498 -0.000002817 31 6 -0.000000617 0.000000900 -0.000003170 32 1 0.000000530 -0.000000742 -0.000000589 33 1 0.000000562 -0.000000821 0.000000886 34 1 0.000000949 -0.000001366 0.000001145 35 1 -0.000000739 0.000001080 -0.000001336 36 1 -0.000000597 0.000000840 -0.000000900 37 1 -0.000000214 0.000000357 -0.000002097 38 1 -0.000000612 0.000000802 0.000001302 39 1 -0.000001182 0.000001617 0.000001357 40 1 0.000000458 -0.000000695 0.000002028 41 1 -0.000001470 0.000002005 0.000002323 42 1 0.000001022 -0.000001564 0.000003178 43 1 0.000001551 -0.000002125 -0.000002227 44 1 -0.000000598 0.000000709 0.000004286 45 1 0.000001089 -0.000001439 -0.000003079 46 1 -0.000000645 0.000000955 -0.000001454 47 1 0.000000584 -0.000000736 -0.000003636 48 1 -0.000001145 0.000001672 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004286 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000022 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.46D-11 DEPred=-2.87D-11 R= 8.54D-01 Trust test= 8.54D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.73166348D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.864971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632387 2.627216 2 9 0 -3.562714 -1.019385 1.751031 3 9 0 -6.953511 -0.906456 -1.481379 4 8 0 -0.769920 0.276118 -1.203128 5 7 0 -2.139444 1.986225 0.764307 6 7 0 1.556494 -1.068167 0.257567 7 7 0 -1.855713 2.696809 -0.348952 8 7 0 -3.727002 3.486218 0.631603 9 7 0 8.614119 0.926877 -1.746295 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872973 -1.582254 0.305329 12 6 0 -1.382467 0.793792 1.068539 13 6 0 -2.971774 -0.418665 -0.466349 14 6 0 -0.802247 -2.536027 -0.888547 15 6 0 0.489479 -1.405537 0.914393 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417756 -0.207626 -1.772131 18 6 0 2.656130 -0.963923 1.077845 19 6 0 -5.274465 -0.974710 0.158360 20 6 0 -4.752263 -0.367608 -2.134340 21 6 0 -3.261627 2.458904 1.325451 22 6 0 2.412124 -1.233197 2.402276 23 6 0 -5.660252 -0.748762 -1.156399 24 6 0 3.943307 -0.572076 0.491432 25 6 0 -2.836571 3.584769 -0.383146 26 6 0 5.139767 -0.644767 1.221753 27 6 0 3.983321 -0.109695 -0.833249 28 6 0 6.342742 -0.258788 0.652451 29 6 0 5.180899 0.277442 -1.414426 30 6 0 6.368257 0.205841 -0.671536 31 6 0 7.606030 0.603058 -1.263870 32 1 0 -1.530804 -2.008696 1.069483 33 1 0 -0.332053 1.063926 1.199483 34 1 0 -1.766358 0.383444 2.001119 35 1 0 -0.133948 -2.135072 -1.652019 36 1 0 -1.794048 -2.674804 -1.326887 37 1 0 -0.424298 -3.510984 -0.570035 38 1 0 -0.985777 1.225703 -1.277573 39 1 0 -2.686398 0.084257 -2.517598 40 1 0 -5.988679 -1.270773 0.917962 41 1 0 -5.088644 -0.201829 -3.152053 42 1 0 -3.687824 2.036051 2.224123 43 1 0 3.095439 -1.208820 3.239824 44 1 0 -2.900910 4.328218 -1.165564 45 1 0 5.137317 -1.016767 2.241281 46 1 0 3.057947 -0.056509 -1.396681 47 1 0 7.264296 -0.319360 1.222352 48 1 0 5.204630 0.636886 -2.438241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545426 4.266742 6.301802 0.000000 5 N 4.998351 3.468864 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687362 3.058256 4.821416 7 N 5.869604 4.597160 6.344561 2.787168 1.350844 8 N 7.094665 4.645489 5.845566 4.734481 2.188134 9 N 9.345172 12.817741 15.677449 9.422245 11.093443 10 C 3.815713 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593720 2.916657 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109472 6.391010 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255421 9.944754 4.298646 5.639079 19 C 6.554956 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884159 3.517140 5.730092 4.167358 1.340747 22 C 1.712500 6.014027 10.144193 5.040076 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624108 11.079009 5.079909 6.604485 25 C 7.016491 5.126425 6.190833 3.986300 2.087577 26 C 4.702662 8.726606 12.394466 6.453873 7.753599 27 C 4.966883 8.027994 10.984953 4.783195 6.665833 28 C 6.077045 9.995172 13.481953 7.370160 8.774969 29 C 6.285575 9.388965 12.192211 5.954569 7.826509 30 C 6.759459 10.295348 13.392630 7.158288 8.809790 31 C 8.183990 11.681730 14.639201 8.382548 10.049922 32 H 2.797387 2.360487 6.093240 3.311205 4.052526 33 H 3.241236 3.883499 7.410340 2.566108 2.075254 34 H 3.293702 2.292895 6.379513 3.357321 2.058593 35 H 4.400839 4.958018 6.931454 2.533732 5.181287 36 H 4.822371 3.916908 5.456279 3.126035 5.120311 37 H 3.893454 4.630882 7.088353 3.855179 5.911134 38 H 5.144997 4.566560 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973149 2.577306 2.611601 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368727 42 H 5.781124 3.094376 5.749244 4.832968 2.128620 43 H 2.449357 6.825203 11.106871 6.073373 6.613660 44 H 7.958100 6.127101 6.627604 4.578433 3.128764 45 H 4.435178 8.713834 12.651423 6.959235 8.009411 46 H 4.893488 7.393806 10.047830 3.847163 5.987947 47 H 6.780615 10.862490 14.484505 8.413451 9.693083 48 H 7.109492 9.856955 12.293002 6.111539 8.124805 6 7 8 9 10 6 N 0.000000 7 N 5.117232 0.000000 8 N 6.985532 2.255300 0.000000 9 N 7.603009 10.709930 12.826063 0.000000 10 C 3.191369 2.945078 4.383171 10.308524 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572402 2.419652 3.596792 10.386180 1.549796 13 C 4.631535 3.311427 4.126013 11.733783 1.531782 14 C 3.005303 5.365027 6.865310 10.069527 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501208 4.152560 4.298471 12.859295 2.570149 17 C 5.440898 3.591818 4.417924 12.085271 2.544956 18 C 1.375835 5.982761 7.794053 6.859192 4.382543 19 C 6.832319 5.042349 4.745364 14.146961 3.860726 20 C 6.783246 4.579112 4.853202 13.434524 3.840060 21 C 6.065880 2.199277 1.324150 12.361880 3.507357 22 C 2.314976 6.420952 7.943363 7.767967 4.753130 23 C 7.360892 5.196003 4.986929 14.384485 4.326827 24 C 2.449016 6.709730 8.678884 5.391731 5.485045 25 C 6.431123 1.323528 1.353623 11.833886 4.039406 26 C 3.734805 7.910119 9.799638 4.832235 6.781902 27 C 2.828081 6.496562 8.632813 4.832435 5.530933 28 C 4.870236 8.772287 10.743614 3.509834 7.876981 29 C 4.212190 7.516813 9.686753 3.509829 6.824548 30 C 5.063536 8.598991 10.694545 2.592083 7.898117 31 C 6.457915 9.733727 11.846647 1.163544 9.214369 32 H 3.327944 4.925372 5.933726 10.930035 2.141515 33 H 2.999939 2.717627 4.208998 9.419681 2.165626 34 H 4.023492 3.298860 3.917513 11.049558 2.202772 35 H 2.764489 5.292402 7.051515 9.268932 2.819167 36 H 4.039543 5.460254 6.747606 11.021703 2.763187 37 H 3.252047 6.374520 7.830238 10.137612 3.497063 38 H 3.752551 1.945064 4.033509 9.615976 1.929756 39 H 5.199207 3.495496 4.751175 11.358108 2.709281 40 H 7.576728 5.867554 5.275049 15.005654 4.724238 41 H 7.518903 5.168299 5.456355 13.820848 4.711611 42 H 6.403622 3.227065 2.154215 12.974293 3.908384 43 H 3.358867 7.255836 8.682851 7.738114 5.766221 44 H 7.142459 2.102567 2.149697 12.020910 4.873415 45 H 4.093905 8.330811 10.071946 5.636193 7.082136 46 H 2.452417 5.729096 7.918357 5.653346 4.739122 47 H 5.836996 9.733490 11.646460 3.491131 8.862297 48 H 4.845976 7.645708 9.864922 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561090 3.635195 1.395888 3.611517 4.890694 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740912 4.791953 2.440275 4.675112 6.152067 21 C 4.803882 2.523855 3.402201 5.991634 5.401266 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062535 2.795182 5.183269 6.522171 24 C 4.924596 5.528338 6.982781 5.318057 3.578056 25 C 5.570264 3.465741 4.006580 6.469779 6.135908 26 C 6.154004 6.680754 8.288421 6.583142 4.722121 27 C 5.200806 5.764093 6.971616 5.365799 4.115871 28 C 7.344290 7.807683 9.382830 7.655806 5.970288 29 C 6.562423 7.036300 8.237081 6.632510 5.501386 30 C 7.522430 7.965379 9.363135 7.679912 6.298551 31 C 8.895587 9.288143 10.656918 8.982975 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860910 4.219359 3.077374 35 H 2.164018 4.187897 3.522091 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615207 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624140 5.704420 3.426537 5.380069 7.007164 42 H 4.969637 2.862386 3.711738 6.238523 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798627 7.183243 6.978317 45 H 6.339659 6.867389 8.570085 6.883487 4.849142 46 H 4.547182 5.149524 6.111809 4.615983 3.709173 47 H 8.285588 8.719477 10.374907 8.627782 6.868243 48 H 7.027732 7.464046 8.476800 6.967890 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440345 4.090205 6.840826 4.147689 4.709705 22 C 6.648722 7.243270 1.373378 8.011593 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881123 7.709850 1.467735 9.232572 9.085672 25 C 4.603362 4.080357 7.279757 5.198596 4.728408 26 C 9.106821 9.076654 2.508191 10.473582 10.449519 27 C 8.053806 7.461034 2.478592 9.350837 8.835711 28 C 10.293225 10.057263 3.777470 11.649729 11.440157 29 C 9.370127 8.619752 3.758572 10.646886 9.980084 30 C 10.414476 9.856384 4.267149 11.731812 11.230966 31 C 11.754077 11.065234 5.695662 13.054473 12.426879 32 H 2.755095 3.857357 4.315327 3.989269 4.830678 33 H 4.123354 4.468658 3.613337 5.446780 5.718560 34 H 2.909058 4.160997 4.714471 4.188933 5.155748 35 H 4.550476 3.809576 4.075327 5.572148 4.968440 36 H 3.361570 2.986911 5.339844 4.148444 3.837470 37 H 4.552377 4.617142 4.323432 5.521537 5.573074 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348602 4.590977 7.110524 3.981142 5.089873 43 H 7.567555 8.279118 2.219712 8.922193 9.548597 44 H 5.484122 4.605316 7.995019 5.958824 5.139729 45 H 9.245920 9.484274 2.740924 10.618171 10.833802 46 H 7.275050 6.488338 2.666108 8.525863 7.851134 47 H 11.234536 11.094397 4.655269 12.600877 12.476674 48 H 9.697464 8.689214 4.628207 10.915632 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711911 8.835275 0.000000 24 C 7.860884 2.536322 9.745507 0.000000 25 C 2.089868 7.649847 5.229779 8.000687 0.000000 26 C 8.956950 3.029839 11.059242 1.403627 9.169877 27 C 7.984169 3.768228 9.670126 1.403630 7.769336 28 C 10.004133 4.411476 12.148410 2.425153 10.005258 29 C 9.140129 4.951300 10.892669 2.426028 8.733944 30 C 10.089545 5.212499 12.076066 2.799648 9.809647 31 C 11.324960 6.617335 13.335412 4.228187 10.895605 32 H 4.797991 4.233724 4.857398 5.688929 5.924694 33 H 3.247189 3.775445 6.101289 4.632120 3.889984 34 H 2.645731 4.498240 5.139477 5.982679 4.132621 35 H 6.304944 4.871670 5.719049 4.864294 6.452192 36 H 5.961849 5.803169 4.322758 6.375342 6.415587 37 H 6.876254 4.697683 5.948858 5.370276 7.496912 38 H 3.670969 5.579713 5.075817 5.536899 3.128998 39 H 4.553994 7.206648 3.374994 7.310132 4.102685 40 H 4.638249 8.531007 2.164101 9.965664 5.933376 41 H 5.519559 9.390197 2.146743 9.746189 5.203557 42 H 1.080768 6.923083 4.803497 8.248557 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443527 44 H 3.135220 8.478629 5.778389 8.579150 1.081218 45 H 9.135716 2.738511 11.322701 2.164574 9.573121 46 H 7.326276 4.029113 8.748939 2.148172 7.002250 47 H 10.886893 5.076504 13.148641 3.409850 10.947482 48 H 9.442597 5.892869 11.027638 3.411086 8.807630 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732446 4.912417 6.826544 6.151725 7.009363 34 H 7.025610 6.429280 8.245537 7.742194 8.564262 35 H 6.188025 4.660948 7.125906 5.841599 6.979963 36 H 7.661228 6.340461 8.715633 7.574517 8.680484 37 H 6.510340 5.573611 7.606844 6.817874 7.743635 38 H 6.875142 5.164556 7.722428 6.240658 7.449108 39 H 8.704200 6.881846 9.575608 7.946614 9.241726 40 H 11.150179 10.190958 12.375725 11.515055 12.545946 41 H 11.133139 9.364074 12.047991 10.426532 11.729439 42 H 9.279973 8.532187 10.409068 9.746076 10.623524 43 H 2.927463 4.311187 4.259347 5.312265 5.292574 44 H 9.751018 8.197448 10.478115 9.043581 10.156550 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324282 3.300744 0.000000 34 H 9.927238 2.577938 1.778457 0.000000 35 H 8.219202 3.061658 4.289977 4.727907 0.000000 36 H 9.955391 2.501117 4.743214 4.519875 1.775655 37 H 9.049470 2.483796 4.906068 4.855772 1.774296 38 H 8.614350 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310800 4.507703 4.621125 3.491367 40 H 13.895602 4.521077 6.125969 4.662366 6.452107 41 H 12.859542 5.808989 6.569868 6.159165 5.525987 42 H 11.906751 4.727145 3.640895 2.544184 6.712136 43 H 6.626582 5.172264 4.590868 5.263722 5.934393 44 H 11.148196 6.857776 4.779966 5.184239 7.047470 45 H 4.583063 6.842578 5.943789 7.048333 6.647905 46 H 4.597579 5.563239 4.414469 5.917138 3.817567 47 H 2.673750 8.957176 7.721303 9.091376 8.142041 48 H 2.673390 8.041723 6.638543 8.268424 6.066491 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134724 4.672885 2.394301 0.000000 40 H 4.960401 6.180212 6.006813 4.954214 0.000000 41 H 4.505685 6.274827 4.731284 2.501032 4.303223 42 H 6.195822 7.016232 4.496620 5.224583 4.234982 43 H 6.849163 5.674815 6.556683 8.261332 9.376358 44 H 7.091790 8.242654 3.647723 4.459285 6.724886 45 H 7.970240 6.712390 7.409675 9.223324 11.207296 46 H 5.513818 4.974210 4.243814 5.854381 9.416658 47 H 9.700532 8.515490 8.757884 10.637972 13.290567 48 H 7.822013 7.237392 6.325741 7.910754 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989463 0.000000 43 H 10.433089 7.587720 0.000000 44 H 5.408664 4.166922 9.274828 0.000000 45 H 11.589757 9.338260 2.281060 10.236628 0.000000 46 H 8.334830 7.936904 4.777698 7.401839 4.298911 47 H 13.105127 11.247241 4.716004 11.429503 2.459396 48 H 10.352027 10.137605 6.332119 8.996968 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357083187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814514238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3127 593. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001357 -0.000001722 -0.000001263 2 9 0.000000894 -0.000001217 0.000001072 3 9 -0.000000651 0.000000890 0.000002713 4 8 -0.000000570 0.000000795 0.000000701 5 7 0.000000261 -0.000000415 0.000002388 6 7 0.000000073 -0.000000226 -0.000001469 7 7 -0.000000142 0.000000191 0.000002688 8 7 0.000000192 -0.000000646 0.000004280 9 7 -0.000000804 0.000001244 -0.000003439 10 6 -0.000000121 0.000000130 0.000000458 11 6 0.000000177 -0.000000382 -0.000000625 12 6 0.000000450 -0.000000804 0.000001215 13 6 -0.000000248 0.000000209 0.000001321 14 6 -0.000000389 0.000000661 -0.000001256 15 6 0.000000457 -0.000000565 -0.000001305 16 6 0.000000296 -0.000000318 0.000001125 17 6 -0.000000759 0.000001120 0.000001586 18 6 0.000000653 -0.000000615 -0.000001809 19 6 0.000000112 -0.000000186 0.000001874 20 6 -0.000000925 0.000001365 0.000001985 21 6 0.000000499 -0.000000878 0.000003216 22 6 0.000001104 -0.000001598 -0.000001965 23 6 -0.000000648 0.000000617 0.000002331 24 6 0.000000208 -0.000000305 -0.000002225 25 6 -0.000000043 0.000000196 0.000003602 26 6 0.000000498 -0.000000765 -0.000002813 27 6 -0.000000363 0.000000537 -0.000001840 28 6 0.000000393 -0.000000314 -0.000003232 29 6 -0.000000641 0.000001006 -0.000002291 30 6 -0.000000316 0.000000487 -0.000002801 31 6 -0.000000602 0.000000923 -0.000003181 32 1 0.000000531 -0.000000749 -0.000000582 33 1 0.000000589 -0.000000832 0.000000876 34 1 0.000000990 -0.000001309 0.000001130 35 1 -0.000000765 0.000001054 -0.000001318 36 1 -0.000000577 0.000000840 -0.000000891 37 1 -0.000000204 0.000000345 -0.000002097 38 1 -0.000000608 0.000000793 0.000001285 39 1 -0.000001213 0.000001626 0.000001325 40 1 0.000000461 -0.000000694 0.000002003 41 1 -0.000001483 0.000002013 0.000002292 42 1 0.000001097 -0.000001547 0.000003069 43 1 0.000001525 -0.000002144 -0.000002227 44 1 -0.000000611 0.000000746 0.000004257 45 1 0.000001096 -0.000001416 -0.000003087 46 1 -0.000000674 0.000000942 -0.000001461 47 1 0.000000585 -0.000000729 -0.000003626 48 1 -0.000001141 0.000001646 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000037 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.86D-11 DEPred=-3.86D-12 R=-4.82D+00 Trust test=-4.82D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.94749428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.172532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632347 2.627221 2 9 0 -3.562720 -1.019405 1.751020 3 9 0 -6.953498 -0.906471 -1.481410 4 8 0 -0.769918 0.276151 -1.203106 5 7 0 -2.139471 1.986225 0.764336 6 7 0 1.556501 -1.068160 0.257566 7 7 0 -1.855736 2.696825 -0.348912 8 7 0 -3.727053 3.486192 0.631625 9 7 0 8.614142 0.926803 -1.746323 10 6 0 -1.497961 -0.215950 -0.101458 11 6 0 -0.872967 -1.582239 0.305328 12 6 0 -1.382484 0.793797 1.068561 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.536001 -0.888556 15 6 0 0.489484 -1.405519 0.914393 16 6 0 -3.934363 -0.804120 0.467455 17 6 0 -3.417747 -0.207607 -1.772132 18 6 0 2.656137 -0.963907 1.077844 19 6 0 -5.274462 -0.974729 0.158339 20 6 0 -4.752251 -0.367596 -2.134351 21 6 0 -3.261670 2.458879 1.325469 22 6 0 2.412126 -1.233163 2.402279 23 6 0 -5.660243 -0.748769 -1.156420 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836608 3.584769 -0.383110 26 6 0 5.139770 -0.644727 1.221763 27 6 0 3.983340 -0.109751 -0.833273 28 6 0 6.342748 -0.258766 0.652454 29 6 0 5.180921 0.277368 -1.414456 30 6 0 6.368273 0.205805 -0.671553 31 6 0 7.606050 0.603002 -1.263893 32 1 0 -1.530796 -2.008691 1.069479 33 1 0 -0.332073 1.063939 1.199512 34 1 0 -1.766375 0.383437 2.001136 35 1 0 -0.133944 -2.135034 -1.652027 36 1 0 -1.794037 -2.674783 -1.326894 37 1 0 -0.424277 -3.510957 -0.570053 38 1 0 -0.985781 1.225735 -1.277543 39 1 0 -2.686388 0.084291 -2.517592 40 1 0 -5.988678 -1.270806 0.917933 41 1 0 -5.088627 -0.201808 -3.152064 42 1 0 -3.687872 2.036008 2.224130 43 1 0 3.095439 -1.208781 3.239828 44 1 0 -2.900949 4.328226 -1.165520 45 1 0 5.137314 -1.016680 2.241308 46 1 0 3.057971 -0.056595 -1.396714 47 1 0 7.264297 -0.319308 1.222367 48 1 0 5.204660 0.636766 -2.438286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545407 4.266740 6.301803 0.000000 5 N 4.998330 3.468861 6.048630 2.944633 0.000000 6 N 2.562168 5.332843 8.687363 3.058260 4.821442 7 N 5.869579 4.597160 6.344563 2.787169 1.350844 8 N 7.094646 4.645477 5.845542 4.734475 2.188133 9 N 9.345174 12.817765 15.677452 9.422261 11.093511 10 C 3.815701 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593699 2.916656 6.358416 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423578 2.826795 14 C 3.952759 4.109464 6.390999 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982936 4.293932 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233377 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255432 9.944756 4.298642 5.639098 19 C 6.554957 2.338523 2.347892 4.869205 4.354612 20 C 7.394580 4.115330 2.358433 4.140121 4.557354 21 C 5.884141 3.517128 5.730073 4.167352 1.340747 22 C 1.712500 6.014035 10.144194 5.040062 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624123 11.079011 5.079912 6.604520 25 C 7.016468 5.126419 6.190823 3.986297 2.087577 26 C 4.702662 8.726617 12.394467 6.453868 7.753613 27 C 4.966885 8.028017 10.984957 4.783216 6.665905 28 C 6.077046 9.995185 13.481954 7.370160 8.774996 29 C 6.285577 9.388990 12.192214 5.954591 7.826588 30 C 6.759460 10.295369 13.392632 7.158300 8.809846 31 C 8.183991 11.681752 14.639203 8.382563 10.049985 32 H 2.797390 2.360487 6.093244 3.311205 4.052524 33 H 3.241210 3.883500 7.410340 2.566104 2.075254 34 H 3.293685 2.292898 6.379517 3.357321 2.058593 35 H 4.400850 4.958010 6.931436 2.533733 5.181286 36 H 4.822379 3.916895 5.456266 3.126044 5.120309 37 H 3.893474 4.630878 7.088346 3.855179 5.911133 38 H 5.144975 4.566559 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832430 40 H 6.973154 2.577306 2.611602 5.841861 5.044624 41 H 8.347283 5.199720 2.601035 4.762156 5.368724 42 H 5.781109 3.094357 5.749219 4.832960 2.128620 43 H 2.449356 6.825211 11.106873 6.073357 6.613654 44 H 7.958076 6.127097 6.627594 4.578431 3.128764 45 H 4.435178 8.713839 12.651423 6.959223 8.009400 46 H 4.893490 7.393834 10.047834 3.847198 5.988043 47 H 6.780615 10.862500 14.484504 8.413447 9.693097 48 H 7.109494 9.856984 12.293006 6.111570 8.124905 6 7 8 9 10 6 N 0.000000 7 N 5.117254 0.000000 8 N 6.985556 2.255301 0.000000 9 N 7.603008 10.709998 12.826152 0.000000 10 C 3.191379 2.945080 4.383163 10.308544 0.000000 11 C 2.483722 4.438948 5.825914 10.025457 1.556547 12 C 3.572427 2.419651 3.596791 10.386231 1.549796 13 C 4.631540 3.311428 4.125996 11.733797 1.531782 14 C 3.005294 5.365030 6.865298 10.069506 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298454 12.859311 2.570148 17 C 5.440898 3.591819 4.417903 12.085277 2.544956 18 C 1.375836 5.982774 7.794075 6.859193 4.382547 19 C 6.832323 5.042351 4.745344 14.146974 3.860725 20 C 6.783245 4.579112 4.853178 13.434526 3.840059 21 C 6.065905 2.199278 1.324150 12.361961 3.507349 22 C 2.314976 6.420942 7.943365 7.767969 4.753125 23 C 7.360894 5.196005 4.986906 14.384491 4.326827 24 C 2.449016 6.709760 8.678925 5.391732 5.485056 25 C 6.431145 1.323528 1.353623 11.833969 4.039402 26 C 3.734808 7.910126 9.799658 4.832235 6.781905 27 C 2.828077 6.496636 8.632896 4.832435 5.530958 28 C 4.870238 8.772308 10.743651 3.509834 7.876988 29 C 4.212187 7.516894 9.686847 3.509830 6.824573 30 C 5.063535 8.599046 10.694616 2.592084 7.898134 31 C 6.457914 9.733790 11.846729 1.163544 9.214388 32 H 3.327943 4.925373 5.933717 10.930033 2.141516 33 H 2.999970 2.717624 4.209001 9.419740 2.165626 34 H 4.023516 3.298860 3.917513 11.049607 2.202774 35 H 2.764484 5.292404 7.051502 9.268912 2.819165 36 H 4.039537 5.460259 6.747589 11.021684 2.763189 37 H 3.252029 6.374522 7.830227 10.137571 3.497063 38 H 3.752561 1.945067 4.033505 9.616009 1.929756 39 H 5.199207 3.495496 4.751156 11.358110 2.709281 40 H 7.576733 5.867555 5.275031 15.005669 4.724237 41 H 7.518901 5.168300 5.456330 13.820844 4.711611 42 H 6.403646 3.227065 2.154215 12.974374 3.908373 43 H 3.358867 7.255821 8.682850 7.738119 5.766215 44 H 7.142480 2.102567 2.149698 12.020995 4.873412 45 H 4.093910 8.330792 10.071938 5.636192 7.082132 46 H 2.452410 5.729199 7.918462 5.653347 4.739156 47 H 5.836999 9.733497 11.646483 3.491130 8.862300 48 H 4.845972 7.645816 9.865043 3.491061 7.149337 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827323 4.486854 17 C 3.561090 3.635195 1.395888 3.611512 4.890691 18 C 3.665200 4.404551 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851223 5.829260 20 C 4.740911 4.791952 2.440275 4.675105 6.152065 21 C 4.803877 2.523854 3.402186 5.991623 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062536 2.795182 5.183259 6.522172 24 C 4.924596 5.528367 6.982787 5.318047 3.578056 25 C 5.570262 3.465740 4.006572 6.469774 6.135909 26 C 6.154006 6.680766 8.288423 6.583145 4.722123 27 C 5.200803 5.764151 6.971631 5.365769 4.115869 28 C 7.344292 7.807705 9.382834 7.655802 5.970290 29 C 6.562420 7.036360 8.237097 6.632479 5.501384 30 C 7.522430 7.965423 9.363146 7.679894 6.298551 31 C 8.895586 9.288191 10.656931 8.982955 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745510 1.088790 2.860913 4.219360 3.077381 35 H 2.164019 4.187899 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746291 3.881244 2.131195 3.615206 4.907567 40 H 5.161664 5.049980 3.426969 5.635894 6.479564 41 H 5.624139 5.704419 3.426537 5.380062 7.007161 42 H 4.969628 2.862384 3.711719 6.238507 5.568646 43 H 4.949647 5.364375 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798620 7.183239 6.978317 45 H 6.339665 6.867382 8.570083 6.883505 4.849147 46 H 4.547176 5.149601 6.111830 4.615937 3.709169 47 H 8.285591 8.719489 10.374909 8.627785 6.868245 48 H 7.027727 7.464121 8.476820 6.967848 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620634 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440329 4.090188 6.840850 4.147672 4.709686 22 C 6.648725 7.243265 1.373378 8.011597 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709851 1.467735 9.232579 9.085671 25 C 4.603354 4.080346 7.279773 5.198588 4.728395 26 C 9.106827 9.076651 2.508191 10.473586 10.449516 27 C 8.053823 7.461040 2.478592 9.350849 8.835714 28 C 10.293234 10.057262 3.777471 11.649735 11.440155 29 C 9.370145 8.619758 3.758572 10.646900 9.980087 30 C 10.414490 9.856387 4.267150 11.731822 11.230967 31 C 11.754093 11.065238 5.695663 13.054485 12.426880 32 H 2.755098 3.857362 4.315327 3.989272 4.830682 33 H 4.123354 4.468656 3.613358 5.446781 5.718558 34 H 2.909062 4.160999 4.714490 4.188937 5.155750 35 H 4.550464 3.809562 4.075327 5.572133 4.968424 36 H 3.361557 2.986910 5.339842 4.148429 3.837464 37 H 4.552373 4.617140 4.323422 5.521531 5.573070 38 H 3.982394 2.865928 4.858595 5.029571 4.178411 39 H 3.355177 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348580 4.590956 7.110549 3.981117 5.089849 43 H 7.567558 8.279111 2.219712 8.922197 9.548593 44 H 5.484116 4.605306 7.995033 5.958817 5.139718 45 H 9.245922 9.484270 2.740925 10.618173 10.833799 46 H 7.275071 6.488348 2.666107 8.525878 7.851139 47 H 11.234542 11.094394 4.655270 12.600881 12.476671 48 H 9.697485 8.689225 4.628206 10.915648 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711892 8.835276 0.000000 24 C 7.860925 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229768 8.000722 0.000000 26 C 8.956971 3.029838 11.059243 1.403627 9.169890 27 C 7.984247 3.768230 9.670132 1.403630 7.769416 28 C 10.004169 4.411477 12.148412 2.425153 10.005286 29 C 9.140215 4.951302 10.892675 2.426029 8.734035 30 C 10.089611 5.212501 12.076071 2.799649 9.809711 31 C 11.325035 6.617338 13.335417 4.228188 10.895679 32 H 4.797983 4.233725 4.857402 5.688929 5.924691 33 H 3.247193 3.775441 6.101288 4.632157 3.889984 34 H 2.645732 4.498242 5.139480 5.982708 4.132621 35 H 6.304934 4.871677 5.719033 4.864287 6.452185 36 H 5.961834 5.803171 4.322746 6.375335 6.415581 37 H 6.876245 4.697689 5.948852 5.370255 7.496907 38 H 3.670966 5.579699 5.075818 5.536911 3.128996 39 H 4.553980 7.206639 3.374994 7.310130 4.102673 40 H 4.638233 8.531014 2.164101 9.965673 5.933369 41 H 5.519541 9.390192 2.146743 9.746185 5.203543 42 H 1.080768 6.923091 4.803472 8.248599 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478620 5.778380 8.579184 1.081219 45 H 9.135711 2.738508 11.322701 2.164575 9.573105 46 H 7.326374 4.029116 8.748948 2.148171 7.002356 47 H 10.886916 5.076504 13.148642 3.409850 10.947496 48 H 9.442706 5.892873 11.027647 3.411086 8.807750 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732461 4.912489 6.826570 6.151799 7.009416 34 H 7.025623 6.429333 8.245559 7.742251 8.564304 35 H 6.188032 4.660917 7.125907 5.841567 6.979948 36 H 7.661231 6.340436 8.715631 7.574490 8.680470 37 H 6.510338 5.573560 7.606832 6.817820 7.743600 38 H 6.875140 5.164597 7.722434 6.240702 7.449134 39 H 8.704194 6.881850 9.575604 7.946618 9.241726 40 H 11.150186 10.190972 12.375733 11.515070 12.545958 41 H 11.133133 9.364072 12.047985 10.426529 11.729434 42 H 9.279997 8.532262 10.409107 9.746159 10.623590 43 H 2.927461 4.311192 4.259348 5.312272 5.292578 44 H 9.751028 8.197528 10.478142 9.043675 10.156615 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324339 3.300743 0.000000 34 H 9.927284 2.577937 1.778456 0.000000 35 H 8.219184 3.061659 4.289983 4.727910 0.000000 36 H 9.955374 2.501115 4.743217 4.519874 1.775655 37 H 9.049432 2.483798 4.906072 4.855774 1.774296 38 H 8.614380 4.033245 2.566966 3.473979 3.487209 39 H 10.381479 4.310805 4.507701 4.621127 3.491357 40 H 13.895616 4.521079 6.125970 4.662370 6.452093 41 H 12.859538 5.808994 6.569866 6.159167 5.525971 42 H 11.906825 4.727133 3.640899 2.544183 6.712122 43 H 6.626588 5.172264 4.590859 5.263720 5.934400 44 H 11.148273 6.857774 4.779966 5.184239 7.047463 45 H 4.583062 6.842584 5.943779 7.048328 6.647927 46 H 4.597579 5.563233 4.414565 5.917206 3.817514 47 H 2.673750 8.957178 7.721317 9.091390 8.142049 48 H 2.673390 8.041717 6.638634 8.268492 6.066446 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983685 4.822041 0.000000 39 H 3.134731 4.672885 2.394301 0.000000 40 H 4.960384 6.180206 6.006813 4.954214 0.000000 41 H 4.505682 6.274823 4.731284 2.501031 4.303223 42 H 6.195799 7.016219 4.496616 5.224566 4.234958 43 H 6.849167 5.674822 6.556666 8.261322 9.376366 44 H 7.091786 8.242650 3.647721 4.459274 6.724880 45 H 7.970257 6.712411 7.409658 9.223317 11.207301 46 H 5.513779 4.974137 4.243878 5.854389 9.416674 47 H 9.700536 8.515489 8.757882 10.637966 13.290575 48 H 7.821976 7.237322 6.325802 7.910762 11.840348 41 42 43 44 45 41 H 0.000000 42 H 5.989440 0.000000 43 H 10.433082 7.587728 0.000000 44 H 5.408651 4.166922 9.274816 0.000000 45 H 11.589751 9.338260 2.281052 10.236609 0.000000 46 H 8.334830 7.936995 4.777704 7.401948 4.298911 47 H 13.105120 11.247269 4.716003 11.429515 2.459395 48 H 10.352025 10.137708 6.332127 8.997094 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354060464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811490931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1458 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2456 923. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001164 -0.000001786 -0.000001636 2 9 0.000000812 -0.000001226 0.000001030 3 9 -0.000000671 0.000000875 0.000002746 4 8 -0.000000532 0.000000726 0.000000431 5 7 0.000000567 -0.000000688 0.000002187 6 7 0.000000099 -0.000000115 -0.000001336 7 7 -0.000000314 0.000000247 0.000002691 8 7 0.000000338 -0.000000222 0.000003875 9 7 -0.000000782 0.000001283 -0.000003475 10 6 0.000000107 -0.000000074 0.000000777 11 6 0.000000244 -0.000000040 -0.000000576 12 6 0.000000593 -0.000000712 0.000001230 13 6 -0.000000078 0.000000339 0.000000935 14 6 -0.000000362 0.000000461 -0.000001287 15 6 0.000000456 -0.000000658 -0.000000955 16 6 0.000000132 -0.000000469 0.000001732 17 6 -0.000000990 0.000001119 0.000001307 18 6 0.000000445 -0.000000790 -0.000001927 19 6 0.000000000 -0.000000180 0.000001822 20 6 -0.000001105 0.000001294 0.000002144 21 6 0.000000642 -0.000000981 0.000003247 22 6 0.000001228 -0.000001554 -0.000001857 23 6 -0.000000362 0.000000769 0.000002035 24 6 0.000000283 -0.000000277 -0.000002220 25 6 -0.000000342 0.000000114 0.000003923 26 6 0.000000805 -0.000000744 -0.000002839 27 6 -0.000000363 0.000000678 -0.000002122 28 6 0.000000261 -0.000000354 -0.000003263 29 6 -0.000000489 0.000000966 -0.000002069 30 6 -0.000000157 0.000000591 -0.000002982 31 6 -0.000001016 0.000000774 -0.000002955 32 1 0.000000539 -0.000000733 -0.000000568 33 1 0.000000520 -0.000000791 0.000000904 34 1 0.000000897 -0.000001421 0.000001101 35 1 -0.000000730 0.000001101 -0.000001325 36 1 -0.000000600 0.000000841 -0.000000898 37 1 -0.000000232 0.000000376 -0.000002099 38 1 -0.000000628 0.000000867 0.000001334 39 1 -0.000001138 0.000001605 0.000001397 40 1 0.000000470 -0.000000697 0.000002056 41 1 -0.000001465 0.000002002 0.000002329 42 1 0.000000959 -0.000001524 0.000003226 43 1 0.000001616 -0.000002096 -0.000002231 44 1 -0.000000592 0.000000693 0.000004285 45 1 0.000001063 -0.000001480 -0.000003051 46 1 -0.000000645 0.000000968 -0.000001452 47 1 0.000000557 -0.000000764 -0.000003612 48 1 -0.000001204 0.000001691 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004285 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000068 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -2.27D-12 DEPred=-1.17D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.50113248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000463 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-4.754963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632427 2.627213 2 9 0 -3.562709 -1.019363 1.751043 3 9 0 -6.953523 -0.906441 -1.481348 4 8 0 -0.769921 0.276086 -1.203149 5 7 0 -2.139418 1.986225 0.764278 6 7 0 1.556486 -1.068175 0.257569 7 7 0 -1.855690 2.696792 -0.348993 8 7 0 -3.726954 3.486241 0.631578 9 7 0 8.614096 0.926949 -1.746268 10 6 0 -1.497957 -0.215980 -0.101479 11 6 0 -0.872979 -1.582269 0.305330 12 6 0 -1.382450 0.793788 1.068517 13 6 0 -2.971776 -0.418673 -0.466349 14 6 0 -0.802258 -2.536053 -0.888538 15 6 0 0.489474 -1.405556 0.914394 16 6 0 -3.934363 -0.804098 0.467478 17 6 0 -3.417764 -0.207646 -1.772130 18 6 0 2.656124 -0.963938 1.077846 19 6 0 -5.274468 -0.974690 0.158381 20 6 0 -4.752275 -0.367620 -2.134329 21 6 0 -3.261585 2.458928 1.325432 22 6 0 2.412122 -1.233230 2.402274 23 6 0 -5.660261 -0.748755 -1.156378 24 6 0 3.943298 -0.572076 0.491437 25 6 0 -2.836536 3.584767 -0.383184 26 6 0 5.139765 -0.644810 1.221742 27 6 0 3.983301 -0.109636 -0.833224 28 6 0 6.342737 -0.258813 0.652445 29 6 0 5.180877 0.277521 -1.414395 30 6 0 6.368241 0.205877 -0.671520 31 6 0 7.606010 0.603114 -1.263848 32 1 0 -1.530813 -2.008700 1.069488 33 1 0 -0.332032 1.063914 1.199454 34 1 0 -1.766340 0.383452 2.001103 35 1 0 -0.133954 -2.135110 -1.652011 36 1 0 -1.794059 -2.674825 -1.326879 37 1 0 -0.424318 -3.511010 -0.570015 38 1 0 -0.985771 1.225672 -1.277602 39 1 0 -2.686408 0.084221 -2.517604 40 1 0 -5.988680 -1.270738 0.917991 41 1 0 -5.088660 -0.201851 -3.152042 42 1 0 -3.687777 2.036092 2.224114 43 1 0 3.095440 -1.208859 3.239820 44 1 0 -2.900874 4.328208 -1.165609 45 1 0 5.137322 -1.016860 2.241252 46 1 0 3.057922 -0.056417 -1.396644 47 1 0 7.264296 -0.319419 1.222334 48 1 0 5.204600 0.637012 -2.438193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545444 4.266743 6.301801 0.000000 5 N 4.998374 3.468864 6.048633 2.944634 0.000000 6 N 2.562168 5.332823 8.687362 3.058252 4.821391 7 N 5.869629 4.597159 6.344559 2.787167 1.350844 8 N 7.094686 4.645497 5.845585 4.734487 2.188134 9 N 9.345170 12.817717 15.677445 9.422228 11.093375 10 C 3.815725 2.887986 5.669566 1.409199 2.451676 11 C 2.840248 3.105092 6.373538 2.395749 3.814269 12 C 3.593741 2.916657 6.358416 2.409082 1.444807 13 C 4.998485 2.372099 4.137929 2.423578 2.826799 14 C 3.952737 4.109479 6.391019 2.829867 4.997078 15 C 1.749149 4.155636 7.834979 2.982948 4.293924 16 C 5.235167 1.353516 3.594958 3.737845 3.331039 17 C 6.233390 3.618375 3.615863 2.751146 3.588956 18 C 2.536709 6.255410 9.944753 4.298649 5.639061 19 C 6.554954 2.338522 2.347892 4.869204 4.354615 20 C 7.394587 4.115331 2.358433 4.140120 4.557360 21 C 5.884177 3.517147 5.730107 4.167363 1.340747 22 C 1.712501 6.014020 10.144192 5.040090 5.810717 23 C 7.506174 3.595281 1.342758 4.996789 4.854417 24 C 3.975696 7.624094 11.079007 5.079905 6.604451 25 C 7.016515 5.126427 6.190840 3.986303 2.087577 26 C 4.702662 8.726597 12.394466 6.453878 7.753588 27 C 4.966882 8.027970 10.984949 4.783174 6.665758 28 C 6.077044 9.995159 13.481952 7.370159 8.774944 29 C 6.285573 9.388940 12.192207 5.954546 7.826429 30 C 6.759457 10.295328 13.392628 7.158276 8.809734 31 C 8.183987 11.681707 14.639197 8.382533 10.049859 32 H 2.797384 2.360488 6.093236 3.311205 4.052527 33 H 3.241263 3.883498 7.410341 2.566110 2.075254 34 H 3.293719 2.292893 6.379511 3.357322 2.058593 35 H 4.400828 4.958026 6.931471 2.533731 5.181287 36 H 4.822362 3.916922 5.456292 3.126026 5.120312 37 H 3.893435 4.630886 7.088359 3.855178 5.911133 38 H 5.145019 4.566560 6.340464 0.976652 2.465484 39 H 6.427127 4.495236 4.501502 2.331850 3.832436 40 H 6.973145 2.577305 2.611601 5.841861 5.044626 41 H 8.347291 5.199721 2.601035 4.762154 5.368731 42 H 5.781139 3.094389 5.749265 4.832974 2.128621 43 H 2.449359 6.825196 11.106869 6.073389 6.613668 44 H 7.958124 6.127103 6.627610 4.578434 3.128764 45 H 4.435178 8.713831 12.651422 6.959248 8.009427 46 H 4.893487 7.393778 10.047824 3.847127 5.987847 47 H 6.780615 10.862480 14.484505 8.413456 9.693072 48 H 7.109490 9.856925 12.292996 6.111506 8.124702 6 7 8 9 10 6 N 0.000000 7 N 5.117210 0.000000 8 N 6.985508 2.255300 0.000000 9 N 7.603008 10.709861 12.825975 0.000000 10 C 3.191359 2.945077 4.383177 10.308502 0.000000 11 C 2.483722 4.438944 5.825925 10.025458 1.556546 12 C 3.572378 2.419652 3.596793 10.386129 1.549796 13 C 4.631530 3.311426 4.126025 11.733769 1.531783 14 C 3.005312 5.365025 6.865320 10.069548 2.546801 15 C 1.297598 4.891339 6.464358 8.861669 2.529223 16 C 5.501202 4.152558 4.298483 12.859277 2.570150 17 C 5.440896 3.591818 4.417942 12.085265 2.544956 18 C 1.375835 5.982749 7.794032 6.859191 4.382538 19 C 6.832314 5.042347 4.745379 14.146948 3.860727 20 C 6.783246 4.579111 4.853223 13.434522 3.840060 21 C 6.065855 2.199277 1.324150 12.361800 3.507363 22 C 2.314976 6.420963 7.943364 7.767964 4.753135 23 C 7.360891 5.196001 4.986947 14.384478 4.326827 24 C 2.449016 6.709700 8.678844 5.391730 5.485035 25 C 6.431102 1.323528 1.353622 11.833806 4.039409 26 C 3.734803 7.910114 9.799622 4.832234 6.781899 27 C 2.828084 6.496486 8.632729 4.832434 5.530909 28 C 4.870235 8.772267 10.743581 3.509833 7.876973 29 C 4.212193 7.516730 9.686658 3.509828 6.824522 30 C 5.063536 8.598937 10.694476 2.592083 7.898099 31 C 6.457914 9.733664 11.846567 1.163544 9.214349 32 H 3.327944 4.925372 5.933732 10.930036 2.141515 33 H 2.999908 2.717630 4.208996 9.419620 2.165626 34 H 4.023469 3.298860 3.917513 11.049508 2.202771 35 H 2.764495 5.292401 7.051526 9.268951 2.819168 36 H 4.039549 5.460250 6.747619 11.021721 2.763186 37 H 3.252065 6.374519 7.830246 10.137652 3.497063 38 H 3.752540 1.945062 4.033512 9.615942 1.929756 39 H 5.199207 3.495496 4.751192 11.358104 2.709280 40 H 7.576722 5.867551 5.275062 15.005638 4.724239 41 H 7.518905 5.168299 5.456377 13.820851 4.711612 42 H 6.403598 3.227065 2.154214 12.974214 3.908392 43 H 3.358867 7.255851 8.682854 7.738108 5.766228 44 H 7.142439 2.102567 2.149697 12.020826 4.873417 45 H 4.093900 8.330834 10.071959 5.636193 7.082141 46 H 2.452424 5.728989 7.918248 5.653345 4.739087 47 H 5.836994 9.733485 11.646442 3.491131 8.862294 48 H 4.845981 7.645596 9.864799 3.491058 7.149272 11 12 13 14 15 11 C 0.000000 12 C 2.547089 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060776 0.000000 15 C 1.502818 2.892225 3.854950 2.489409 0.000000 16 C 3.162897 3.070301 1.395406 3.827340 4.486849 17 C 3.561090 3.635196 1.395888 3.611521 4.890696 18 C 3.665199 4.404517 5.861324 4.277688 2.217232 19 C 4.445656 4.370775 2.449864 4.851243 5.829256 20 C 4.740912 4.791954 2.440275 4.675118 6.152069 21 C 4.803886 2.523855 3.402212 5.991643 5.401262 22 C 3.912913 4.504052 6.154580 4.781112 2.437224 23 C 5.074387 5.062535 2.795182 5.183277 6.522171 24 C 4.924596 5.528308 6.982774 5.318067 3.578056 25 C 5.570266 3.465741 4.006586 6.469784 6.135908 26 C 6.154001 6.680743 8.288419 6.583139 4.722119 27 C 5.200809 5.764033 6.971600 5.365830 4.115873 28 C 7.344288 7.807662 9.382825 7.655808 5.970287 29 C 6.562426 7.036237 8.237064 6.632543 5.501388 30 C 7.522431 7.965335 9.363123 7.679930 6.298551 31 C 8.895587 9.288094 10.656905 8.982995 7.708734 32 H 1.094772 2.806413 2.638817 2.154706 2.114094 33 H 2.845060 1.092469 3.455606 4.188148 2.618093 34 H 2.745505 1.088790 2.860908 4.219358 3.077366 35 H 2.164018 4.187894 3.522100 1.090998 2.739953 36 H 2.169371 4.235401 2.686588 1.093192 3.442218 37 H 2.165079 4.704689 4.007847 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786241 3.728881 39 H 3.746288 3.881245 2.131194 3.615206 4.907573 40 H 5.161667 5.049979 3.426969 5.635916 6.479558 41 H 5.624140 5.704421 3.426538 5.380074 7.007167 42 H 4.969644 2.862387 3.711754 6.238536 5.568638 43 H 4.949648 5.364387 7.153404 5.830680 3.498194 44 H 6.419483 4.448489 4.798632 7.183246 6.978317 45 H 6.339653 6.867400 8.570088 6.883468 4.849137 46 H 4.547188 5.149444 6.111787 4.616032 3.709178 47 H 8.285585 8.719466 10.374906 8.627777 6.868241 48 H 7.027737 7.463968 8.476778 6.967934 6.135498 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620621 6.751774 0.000000 19 C 1.385830 2.786141 7.983723 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440356 4.090220 6.840804 4.147702 4.709721 22 C 6.648719 7.243276 1.373378 8.011590 8.524003 23 C 2.370378 2.387622 8.613961 1.388696 1.387836 24 C 7.881114 7.709849 1.467735 9.232564 9.085672 25 C 4.603366 4.080367 7.279742 5.198601 4.728417 26 C 9.106816 9.076656 2.508191 10.473577 10.449522 27 C 8.053789 7.461027 2.478593 9.350824 8.835707 28 C 10.293217 10.057264 3.777470 11.649722 11.440159 29 C 9.370109 8.619744 3.758571 10.646873 9.980081 30 C 10.414461 9.856380 4.267149 11.731801 11.230965 31 C 11.754061 11.065229 5.695661 13.054460 12.426877 32 H 2.755093 3.857353 4.315326 3.989266 4.830673 33 H 4.123354 4.468660 3.613316 5.446780 5.718562 34 H 2.909055 4.160995 4.714452 4.188930 5.155746 35 H 4.550487 3.809587 4.075327 5.572162 4.968455 36 H 3.361583 2.986911 5.339847 4.148458 3.837475 37 H 4.552382 4.617143 4.323442 5.521543 5.573077 38 H 3.982394 2.865929 4.858593 5.029569 4.178410 39 H 3.355178 1.084343 6.524458 3.870433 2.149155 40 H 2.154283 3.869951 8.651724 1.083858 3.414817 41 H 3.846560 2.167045 8.857450 3.404513 1.084608 42 H 3.348620 4.590995 7.110499 3.981162 5.089894 43 H 7.567552 8.279124 2.219711 8.922189 9.548602 44 H 5.484125 4.605324 7.995006 5.958828 5.139738 45 H 9.245919 9.484280 2.740923 10.618169 10.833806 46 H 7.275028 6.488326 2.666109 8.525847 7.851128 47 H 11.234531 11.094400 4.655269 12.600872 12.476678 48 H 9.697441 8.689203 4.628207 10.915615 10.012041 21 22 23 24 25 21 C 0.000000 22 C 6.854383 0.000000 23 C 4.711926 8.835275 0.000000 24 C 7.860844 2.536321 9.745504 0.000000 25 C 2.089868 7.649855 5.229786 8.000653 0.000000 26 C 8.956932 3.029840 11.059241 1.403628 9.169868 27 C 7.984090 3.768225 9.670118 1.403630 7.769255 28 C 10.004100 4.411476 12.148408 2.425152 10.005232 29 C 9.140041 4.951297 10.892661 2.426028 8.733852 30 C 10.089480 5.212496 12.076061 2.799648 9.809584 31 C 11.324886 6.617332 13.335406 4.228186 10.895531 32 H 4.797997 4.233723 4.857394 5.688930 5.924697 33 H 3.247186 3.775450 6.101289 4.632083 3.889985 34 H 2.645731 4.498238 5.139474 5.982649 4.132621 35 H 6.304953 4.871665 5.719065 4.864301 6.452198 36 H 5.961862 5.803166 4.322769 6.375350 6.415591 37 H 6.876261 4.697678 5.948863 5.370297 7.496916 38 H 3.670972 5.579728 5.075816 5.536887 3.129000 39 H 4.554008 7.206656 3.374994 7.310134 4.102695 40 H 4.638260 8.531001 2.164101 9.965654 5.933379 41 H 5.519576 9.390203 2.146743 9.746193 5.203568 42 H 1.080768 6.923076 4.803518 8.248516 3.149763 43 H 7.584808 1.081203 9.808188 2.945839 8.443538 44 H 3.135220 8.478638 5.778395 8.579118 1.081218 45 H 9.135725 2.738514 11.322701 2.164574 9.573142 46 H 7.326175 4.029110 8.748930 2.148172 7.002140 47 H 10.886873 5.076505 13.148641 3.409849 10.947472 48 H 9.442486 5.892865 11.027628 3.411086 8.807507 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717235 3.717186 2.451725 2.451520 1.428539 32 H 6.810285 6.134510 8.076435 7.512873 8.386329 33 H 5.732434 4.912342 6.826519 6.151649 7.009310 34 H 7.025597 6.429224 8.245514 7.742136 8.564219 35 H 6.188017 4.660981 7.125905 5.841632 6.979979 36 H 7.661223 6.340487 8.715634 7.574545 8.680499 37 H 6.510339 5.573665 7.606854 6.817929 7.743669 38 H 6.875145 5.164514 7.722422 6.240613 7.449081 39 H 8.704205 6.881841 9.575612 7.946609 9.241725 40 H 11.150172 10.190944 12.375716 11.515039 12.545933 41 H 11.133144 9.364075 12.047996 10.426534 11.729442 42 H 9.279951 8.532111 10.409032 9.745991 10.623459 43 H 2.927466 4.311181 4.259347 5.312259 5.292569 44 H 9.751012 8.197366 10.478092 9.043487 10.156486 45 H 1.085277 3.406938 2.133534 3.878283 3.390352 46 H 3.396502 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324224 3.300745 0.000000 34 H 9.927190 2.577939 1.778457 0.000000 35 H 8.219220 3.061658 4.289970 4.727904 0.000000 36 H 9.955408 2.501119 4.743210 4.519877 1.775655 37 H 9.049508 2.483795 4.906064 4.855770 1.774297 38 H 8.614318 4.033244 2.566972 3.473979 3.487210 39 H 10.381475 4.310794 4.507705 4.621123 3.491376 40 H 13.895587 4.521075 6.125968 4.662363 6.452122 41 H 12.859545 5.808984 6.569870 6.159164 5.526002 42 H 11.906676 4.727155 3.640891 2.544184 6.712148 43 H 6.626577 5.172263 4.590877 5.263723 5.934386 44 H 11.148120 6.857778 4.779967 5.184239 7.047475 45 H 4.583063 6.842573 5.943803 7.048340 6.647881 46 H 4.597578 5.563246 4.414369 5.917067 3.817623 47 H 2.673750 8.957174 7.721291 9.091364 8.142032 48 H 2.673389 8.041728 6.638450 8.268352 6.066539 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983671 4.822040 0.000000 39 H 3.134717 4.672884 2.394302 0.000000 40 H 4.960418 6.180219 6.006811 4.954214 0.000000 41 H 4.505687 6.274829 4.731284 2.501033 4.303223 42 H 6.195842 7.016243 4.496624 5.224599 4.235001 43 H 6.849160 5.674808 6.556701 8.261341 9.376351 44 H 7.091792 8.242657 3.647724 4.459294 6.724888 45 H 7.970222 6.712365 7.409693 9.223331 11.207292 46 H 5.513859 4.974287 4.243746 5.854371 9.416641 47 H 9.700526 8.515489 8.757888 10.637978 13.290561 48 H 7.822052 7.237464 6.325677 7.910745 11.840312 41 42 43 44 45 41 H 0.000000 42 H 5.989484 0.000000 43 H 10.433095 7.587714 0.000000 44 H 5.408674 4.166922 9.274842 0.000000 45 H 11.589762 9.338265 2.281071 10.236652 0.000000 46 H 8.334829 7.936810 4.777691 7.401727 4.298912 47 H 13.105133 11.247217 4.716006 11.429496 2.459397 48 H 10.352027 10.137500 6.332111 8.996838 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865681 0.0627993 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1361705738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0819137204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001456 -0.000001679 -0.000001008 2 9 0.000000967 -0.000001204 0.000001092 3 9 -0.000000591 0.000000909 0.000002709 4 8 -0.000000632 0.000000869 0.000000914 5 7 0.000000350 -0.000000245 0.000002287 6 7 0.000000013 -0.000000314 -0.000001474 7 7 -0.000000230 0.000000186 0.000002775 8 7 0.000000056 -0.000000741 0.000004379 9 7 -0.000000793 0.000001238 -0.000003419 10 6 -0.000000194 0.000000323 0.000000219 11 6 0.000000220 -0.000000646 -0.000000579 12 6 0.000000306 -0.000000859 0.000001204 13 6 -0.000000261 0.000000132 0.000001608 14 6 -0.000000409 0.000000812 -0.000001217 15 6 0.000000459 -0.000000502 -0.000001629 16 6 0.000000422 -0.000000249 0.000000871 17 6 -0.000000739 0.000001132 0.000001614 18 6 0.000000893 -0.000000468 -0.000001694 19 6 0.000000092 -0.000000188 0.000001863 20 6 -0.000000787 0.000001403 0.000001928 21 6 0.000000323 -0.000000800 0.000003262 22 6 0.000001057 -0.000001609 -0.000002170 23 6 -0.000000846 0.000000534 0.000002427 24 6 0.000000050 -0.000000348 -0.000002241 25 6 0.000000285 0.000000111 0.000003435 26 6 0.000000252 -0.000000801 -0.000002798 27 6 -0.000000389 0.000000425 -0.000001578 28 6 0.000000496 -0.000000329 -0.000003134 29 6 -0.000000891 0.000001043 -0.000002498 30 6 -0.000000426 0.000000397 -0.000002617 31 6 -0.000000183 0.000001058 -0.000003411 32 1 0.000000495 -0.000000759 -0.000000605 33 1 0.000000620 -0.000000872 0.000000847 34 1 0.000001043 -0.000001243 0.000001189 35 1 -0.000000781 0.000001025 -0.000001329 36 1 -0.000000589 0.000000834 -0.000000901 37 1 -0.000000184 0.000000315 -0.000002097 38 1 -0.000000593 0.000000722 0.000001253 39 1 -0.000001255 0.000001636 0.000001284 40 1 0.000000456 -0.000000691 0.000001986 41 1 -0.000001473 0.000002012 0.000002309 42 1 0.000001144 -0.000001631 0.000003084 43 1 0.000001459 -0.000002183 -0.000002216 44 1 -0.000000636 0.000000760 0.000004278 45 1 0.000001123 -0.000001378 -0.000003126 46 1 -0.000000676 0.000000935 -0.000001455 47 1 0.000000609 -0.000000710 -0.000003642 48 1 -0.000001089 0.000001638 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004379 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000095 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 4.14D-11 DEPred=-4.75D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.12683650D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47451 0.52549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 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-0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13176 -0.00000 -0.00000 0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D106 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 -0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.339091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632382 2.627218 2 9 0 -3.562715 -1.019384 1.751031 3 9 0 -6.953509 -0.906458 -1.481382 4 8 0 -0.769919 0.276121 -1.203125 5 7 0 -2.139447 1.986226 0.764309 6 7 0 1.556494 -1.068167 0.257568 7 7 0 -1.855714 2.696811 -0.348949 8 7 0 -3.727010 3.486213 0.631600 9 7 0 8.614121 0.926870 -1.746299 10 6 0 -1.497959 -0.215963 -0.101467 11 6 0 -0.872972 -1.582253 0.305330 12 6 0 -1.382469 0.793794 1.068541 13 6 0 -2.971774 -0.418664 -0.466349 14 6 0 -0.802246 -2.536024 -0.888546 15 6 0 0.489479 -1.405535 0.914394 16 6 0 -3.934363 -0.804109 0.467465 17 6 0 -3.417754 -0.207626 -1.772131 18 6 0 2.656131 -0.963921 1.077845 19 6 0 -5.274465 -0.974711 0.158358 20 6 0 -4.752261 -0.367608 -2.134341 21 6 0 -3.261633 2.458901 1.325450 22 6 0 2.412124 -1.233193 2.402277 23 6 0 -5.660250 -0.748763 -1.156401 24 6 0 3.943308 -0.572076 0.491432 25 6 0 -2.836576 3.584767 -0.383146 26 6 0 5.139769 -0.644770 1.221752 27 6 0 3.983321 -0.109694 -0.833249 28 6 0 6.342744 -0.258792 0.652448 29 6 0 5.180900 0.277442 -1.414427 30 6 0 6.368258 0.205838 -0.671538 31 6 0 7.606032 0.603053 -1.263873 32 1 0 -1.530803 -2.008694 1.069484 33 1 0 -0.332054 1.063929 1.199486 34 1 0 -1.766359 0.383445 2.001122 35 1 0 -0.133949 -2.135069 -1.652019 36 1 0 -1.794047 -2.674802 -1.326885 37 1 0 -0.424296 -3.510981 -0.570034 38 1 0 -0.985776 1.225706 -1.277569 39 1 0 -2.686396 0.084258 -2.517597 40 1 0 -5.988679 -1.270774 0.917959 41 1 0 -5.088641 -0.201830 -3.152055 42 1 0 -3.687832 2.036045 2.224120 43 1 0 3.095440 -1.208815 3.239825 44 1 0 -2.900915 4.328217 -1.165563 45 1 0 5.137319 -1.016771 2.241279 46 1 0 3.057947 -0.056505 -1.396679 47 1 0 7.264298 -0.319368 1.222348 48 1 0 5.204630 0.636887 -2.438241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545423 4.266741 6.301802 0.000000 5 N 4.998350 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058256 4.821419 7 N 5.869602 4.597159 6.344562 2.787168 1.350844 8 N 7.094664 4.645484 5.845558 4.734479 2.188134 9 N 9.345172 12.817744 15.677448 9.422245 11.093449 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593718 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109471 6.391007 2.829870 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255422 9.944754 4.298645 5.639082 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517135 5.730086 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040074 5.810714 23 C 7.506174 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079008 5.079908 6.604489 25 C 7.016490 5.126422 6.190830 3.986299 2.087577 26 C 4.702662 8.726609 12.394466 6.453873 7.753604 27 C 4.966883 8.027995 10.984952 4.783195 6.665836 28 C 6.077045 9.995174 13.481953 7.370160 8.774975 29 C 6.285575 9.388966 12.192210 5.954569 7.826513 30 C 6.759459 10.295350 13.392629 7.158288 8.809795 31 C 8.183989 11.681732 14.639199 8.382549 10.049928 32 H 2.797388 2.360488 6.093240 3.311205 4.052526 33 H 3.241234 3.883499 7.410340 2.566107 2.075254 34 H 3.293701 2.292896 6.379515 3.357321 2.058593 35 H 4.400841 4.958017 6.931450 2.533732 5.181286 36 H 4.822371 3.916907 5.456277 3.126036 5.120310 37 H 3.893456 4.630883 7.088351 3.855178 5.911133 38 H 5.144995 4.566560 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832433 40 H 6.973151 2.577306 2.611601 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781124 3.094368 5.749236 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073371 6.613661 44 H 7.958098 6.127099 6.627600 4.578432 3.128764 45 H 4.435178 8.713837 12.651423 6.959235 8.009417 46 H 4.893488 7.393807 10.047828 3.847163 5.987948 47 H 6.780615 10.862493 14.484504 8.413451 9.693089 48 H 7.109492 9.856956 12.293000 6.111538 8.124809 6 7 8 9 10 6 N 0.000000 7 N 5.117234 0.000000 8 N 6.985534 2.255300 0.000000 9 N 7.603009 10.709935 12.826073 0.000000 10 C 3.191370 2.945079 4.383168 10.308525 0.000000 11 C 2.483722 4.438947 5.825919 10.025458 1.556547 12 C 3.572405 2.419652 3.596792 10.386185 1.549796 13 C 4.631535 3.311428 4.126007 11.733784 1.531782 14 C 3.005302 5.365028 6.865306 10.069525 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501209 4.152560 4.298465 12.859296 2.570149 17 C 5.440897 3.591819 4.417919 12.085270 2.544956 18 C 1.375836 5.982763 7.794056 6.859192 4.382543 19 C 6.832319 5.042349 4.745357 14.146962 3.860726 20 C 6.783245 4.579113 4.853196 13.434523 3.840060 21 C 6.065883 2.199277 1.324150 12.361889 3.507355 22 C 2.314976 6.420951 7.943365 7.767967 4.753130 23 C 7.360892 5.196004 4.986922 14.384484 4.326827 24 C 2.449016 6.709733 8.678890 5.391731 5.485046 25 C 6.431125 1.323528 1.353623 11.833894 4.039405 26 C 3.734805 7.910123 9.799646 4.832235 6.781903 27 C 2.828081 6.496565 8.632817 4.832435 5.530934 28 C 4.870236 8.772292 10.743623 3.509834 7.876982 29 C 4.212190 7.516816 9.686758 3.509829 6.824549 30 C 5.063536 8.598996 10.694553 2.592083 7.898118 31 C 6.457914 9.733732 11.846656 1.163544 9.214370 32 H 3.327944 4.925373 5.933723 10.930034 2.141516 33 H 2.999943 2.717626 4.209000 9.419686 2.165626 34 H 4.023495 3.298860 3.917513 11.049562 2.202773 35 H 2.764489 5.292402 7.051511 9.268931 2.819166 36 H 4.039542 5.460255 6.747601 11.021702 2.763188 37 H 3.252045 6.374521 7.830234 10.137608 3.497063 38 H 3.752551 1.945065 4.033507 9.615978 1.929756 39 H 5.199206 3.495497 4.751170 11.358106 2.709281 40 H 7.576728 5.867553 5.275043 15.005655 4.724238 41 H 7.518902 5.168301 5.456349 13.820846 4.711611 42 H 6.403625 3.227065 2.154215 12.974302 3.908381 43 H 3.358867 7.255835 8.682853 7.738114 5.766220 44 H 7.142461 2.102567 2.149697 12.020918 4.873414 45 H 4.093905 8.330816 10.071954 5.636192 7.082137 46 H 2.452418 5.729097 7.918359 5.653346 4.739122 47 H 5.836996 9.733495 11.646470 3.491130 8.862298 48 H 4.845977 7.645711 9.864927 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827330 4.486852 17 C 3.561090 3.635196 1.395888 3.611516 4.890693 18 C 3.665199 4.404536 5.861327 4.277684 2.217233 19 C 4.445655 4.370775 2.449864 4.851232 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401266 22 C 3.912913 4.504050 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528341 6.982781 5.318056 3.578056 25 C 5.570263 3.465740 4.006578 6.469777 6.135908 26 C 6.154003 6.680758 8.288421 6.583141 4.722121 27 C 5.200806 5.764096 6.971616 5.365799 4.115871 28 C 7.344290 7.807687 9.382830 7.655804 5.970288 29 C 6.562423 7.036303 8.237081 6.632510 5.501386 30 C 7.522430 7.965383 9.363135 7.679911 6.298551 31 C 8.895587 9.288147 10.656919 8.982973 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745508 1.088790 2.860911 4.219360 3.077375 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746289 3.881244 2.131195 3.615205 4.907569 40 H 5.161666 5.049979 3.426969 5.635903 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711732 6.238518 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798625 7.183241 6.978317 45 H 6.339659 6.867394 8.570086 6.883486 4.849142 46 H 4.547182 5.149525 6.111809 4.615984 3.709173 47 H 8.285588 8.719482 10.374908 8.627779 6.868243 48 H 7.027732 7.464048 8.476799 6.967890 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090200 6.840830 4.147684 4.709700 22 C 6.648723 7.243270 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709849 1.467735 9.232572 9.085671 25 C 4.603359 4.080355 7.279759 5.198593 4.728404 26 C 9.106822 9.076653 2.508191 10.473583 10.449518 27 C 8.053807 7.461033 2.478592 9.350837 8.835709 28 C 10.293227 10.057262 3.777470 11.649730 11.440156 29 C 9.370128 8.619750 3.758571 10.646887 9.980083 30 C 10.414477 9.856383 4.267149 11.731812 11.230965 31 C 11.754078 11.065233 5.695662 13.054473 12.426878 32 H 2.755096 3.857358 4.315327 3.989270 4.830678 33 H 4.123354 4.468657 3.613340 5.446781 5.718560 34 H 2.909060 4.160998 4.714473 4.188934 5.155749 35 H 4.550474 3.809572 4.075327 5.572145 4.968436 36 H 3.361568 2.986909 5.339844 4.148441 3.837468 37 H 4.552377 4.617141 4.323431 5.521536 5.573072 38 H 3.982394 2.865929 4.858594 5.029570 4.178411 39 H 3.355178 1.084343 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348595 4.590971 7.110528 3.981134 5.089867 43 H 7.567556 8.279117 2.219712 8.922194 9.548597 44 H 5.484119 4.605314 7.995021 5.958821 5.139726 45 H 9.245921 9.484274 2.740924 10.618172 10.833802 46 H 7.275050 6.488336 2.666108 8.525862 7.851132 47 H 11.234538 11.094396 4.655269 12.600878 12.476674 48 H 9.697464 8.689213 4.628206 10.915632 10.012045 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711905 8.835276 0.000000 24 C 7.860889 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229775 8.000691 0.000000 26 C 8.956958 3.029839 11.059242 1.403627 9.169883 27 C 7.984174 3.768228 9.670125 1.403630 7.769339 28 C 10.004142 4.411477 12.148410 2.425153 10.005264 29 C 9.140134 4.951299 10.892668 2.426028 8.733948 30 C 10.089552 5.212499 12.076066 2.799649 9.809653 31 C 11.324968 6.617335 13.335411 4.228187 10.895611 32 H 4.797989 4.233724 4.857399 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632124 3.889984 34 H 2.645731 4.498241 5.139478 5.982682 4.132621 35 H 6.304941 4.871672 5.719046 4.864294 6.452190 36 H 5.961845 5.803169 4.322756 6.375342 6.415584 37 H 6.876251 4.697684 5.948856 5.370274 7.496911 38 H 3.670968 5.579712 5.075817 5.536900 3.128997 39 H 4.553991 7.206646 3.374994 7.310131 4.102683 40 H 4.638243 8.531009 2.164101 9.965665 5.933373 41 H 5.519555 9.390196 2.146743 9.746188 5.203554 42 H 1.080768 6.923086 4.803490 8.248563 3.149764 43 H 7.584811 1.081203 9.808189 2.945841 8.443527 44 H 3.135220 8.478629 5.778386 8.579154 1.081218 45 H 9.135724 2.738512 11.322701 2.164574 9.573127 46 H 7.326278 4.029113 8.748938 2.148172 7.002251 47 H 10.886902 5.076504 13.148642 3.409850 10.947490 48 H 9.442602 5.892869 11.027637 3.411086 8.807634 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732451 4.912420 6.826549 6.151729 7.009368 34 H 7.025614 6.429282 8.245541 7.742197 8.564266 35 H 6.188024 4.660949 7.125906 5.841599 6.979963 36 H 7.661226 6.340461 8.715632 7.574517 8.680483 37 H 6.510336 5.573610 7.606840 6.817871 7.743632 38 H 6.875143 5.164557 7.722429 6.240659 7.449109 39 H 8.704199 6.881844 9.575607 7.946613 9.241725 40 H 11.150181 10.190958 12.375726 11.515055 12.545947 41 H 11.133137 9.364072 12.047989 10.426529 11.729436 42 H 9.279981 8.532191 10.409077 9.746082 10.623532 43 H 2.927464 4.311187 4.259348 5.312265 5.292574 44 H 9.751024 8.197450 10.478122 9.043585 10.156556 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324287 3.300744 0.000000 34 H 9.927242 2.577938 1.778457 0.000000 35 H 8.219201 3.061658 4.289978 4.727907 0.000000 36 H 9.955390 2.501116 4.743214 4.519875 1.775655 37 H 9.049467 2.483797 4.906069 4.855773 1.774296 38 H 8.614351 4.033245 2.566969 3.473979 3.487209 39 H 10.381476 4.310800 4.507703 4.621126 3.491364 40 H 13.895603 4.521077 6.125969 4.662367 6.452105 41 H 12.859540 5.808989 6.569868 6.159166 5.525983 42 H 11.906759 4.727142 3.640896 2.544184 6.712132 43 H 6.626582 5.172264 4.590867 5.263722 5.934394 44 H 11.148203 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842578 5.943795 7.048337 6.647904 46 H 4.597579 5.563240 4.414471 5.917139 3.817568 47 H 2.673750 8.957176 7.721308 9.091381 8.142040 48 H 2.673390 8.041723 6.638547 8.268426 6.066491 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134724 4.672884 2.394302 0.000000 40 H 4.960399 6.180212 6.006812 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303222 42 H 6.195816 7.016228 4.496619 5.224579 4.234974 43 H 6.849164 5.674816 6.556681 8.261330 9.376360 44 H 7.091788 8.242653 3.647722 4.459283 6.724883 45 H 7.970239 6.712386 7.409676 9.223323 11.207298 46 H 5.513819 4.974209 4.243813 5.854379 9.416658 47 H 9.700530 8.515486 8.757886 10.637971 13.290569 48 H 7.822013 7.237390 6.325741 7.910752 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433088 7.587724 0.000000 44 H 5.408661 4.166922 9.274828 0.000000 45 H 11.589756 9.338269 2.281062 10.236634 0.000000 46 H 8.334828 7.936906 4.777697 7.401840 4.298911 47 H 13.105125 11.247251 4.716005 11.429511 2.459396 48 H 10.352024 10.137610 6.332119 8.996971 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358309887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815740695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2808 2470. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001312 -0.000001759 -0.000001348 2 9 0.000000835 -0.000001197 0.000000936 3 9 -0.000000752 0.000000877 0.000002696 4 8 -0.000000551 0.000000800 0.000000624 5 7 0.000000341 -0.000000563 0.000002403 6 7 0.000000182 -0.000000148 -0.000001424 7 7 -0.000000182 0.000000116 0.000002730 8 7 0.000000346 -0.000000492 0.000004076 9 7 -0.000000777 0.000001282 -0.000003456 10 6 -0.000000137 0.000000053 0.000000548 11 6 0.000000137 -0.000000237 -0.000000600 12 6 0.000000459 -0.000000728 0.000001182 13 6 -0.000000296 0.000000222 0.000001217 14 6 -0.000000395 0.000000572 -0.000001267 15 6 0.000000465 -0.000000617 -0.000001184 16 6 0.000000353 -0.000000358 0.000001343 17 6 -0.000000746 0.000001107 0.000001611 18 6 0.000000511 -0.000000710 -0.000001788 19 6 0.000000155 -0.000000181 0.000001933 20 6 -0.000000970 0.000001358 0.000001971 21 6 0.000000634 -0.000000916 0.000003157 22 6 0.000001168 -0.000001565 -0.000002007 23 6 -0.000000532 0.000000666 0.000002252 24 6 0.000000178 -0.000000309 -0.000002221 25 6 -0.000000327 0.000000279 0.000003749 26 6 0.000000668 -0.000000764 -0.000002818 27 6 -0.000000347 0.000000610 -0.000001972 28 6 0.000000357 -0.000000314 -0.000003317 29 6 -0.000000548 0.000001000 -0.000002176 30 6 -0.000000238 0.000000522 -0.000002850 31 6 -0.000000836 0.000000828 -0.000003064 32 1 0.000000545 -0.000000743 -0.000000586 33 1 0.000000585 -0.000000815 0.000000890 34 1 0.000000966 -0.000001348 0.000001121 35 1 -0.000000737 0.000001079 -0.000001335 36 1 -0.000000580 0.000000843 -0.000000890 37 1 -0.000000208 0.000000348 -0.000002095 38 1 -0.000000607 0.000000806 0.000001288 39 1 -0.000001199 0.000001616 0.000001337 40 1 0.000000446 -0.000000694 0.000002018 41 1 -0.000001488 0.000002009 0.000002292 42 1 0.000001060 -0.000001535 0.000003119 43 1 0.000001535 -0.000002130 -0.000002241 44 1 -0.000000587 0.000000705 0.000004281 45 1 0.000001079 -0.000001447 -0.000003074 46 1 -0.000000664 0.000000954 -0.000001449 47 1 0.000000556 -0.000000749 -0.000003625 48 1 -0.000001171 0.000001666 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004281 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000033 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -5.18D-11 DEPred=-4.34D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.36275569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 -0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01152 D11 1.06850 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12645 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96799 0.00000 0.00000 0.00002 0.00002 -2.96797 D90 0.17562 0.00000 0.00000 0.00002 0.00002 0.17564 D91 0.18811 0.00000 0.00000 0.00003 0.00003 0.18814 D92 -2.95146 0.00000 0.00000 0.00003 0.00003 -2.95143 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.745139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632411 2.627214 2 9 0 -3.562709 -1.019366 1.751040 3 9 0 -6.953520 -0.906448 -1.481356 4 8 0 -0.769921 0.276097 -1.203143 5 7 0 -2.139426 1.986226 0.764287 6 7 0 1.556489 -1.068172 0.257568 7 7 0 -1.855698 2.696799 -0.348980 8 7 0 -3.726973 3.486230 0.631584 9 7 0 8.614105 0.926925 -1.746275 10 6 0 -1.497957 -0.215974 -0.101476 11 6 0 -0.872977 -1.582264 0.305329 12 6 0 -1.382454 0.793791 1.068523 13 6 0 -2.971776 -0.418669 -0.466348 14 6 0 -0.802254 -2.536043 -0.888542 15 6 0 0.489475 -1.405549 0.914393 16 6 0 -3.934363 -0.804100 0.467475 17 6 0 -3.417762 -0.207641 -1.772130 18 6 0 2.656126 -0.963933 1.077845 19 6 0 -5.274467 -0.974696 0.158376 20 6 0 -4.752272 -0.367619 -2.134332 21 6 0 -3.261601 2.458918 1.325436 22 6 0 2.412122 -1.233218 2.402275 23 6 0 -5.660258 -0.748758 -1.156383 24 6 0 3.943301 -0.572076 0.491436 25 6 0 -2.836550 3.584766 -0.383173 26 6 0 5.139767 -0.644801 1.221745 27 6 0 3.983308 -0.109651 -0.833231 28 6 0 6.342740 -0.258810 0.652446 29 6 0 5.180884 0.277499 -1.414403 30 6 0 6.368247 0.205865 -0.671525 31 6 0 7.606018 0.603095 -1.263854 32 1 0 -1.530810 -2.008698 1.069485 33 1 0 -0.332038 1.063920 1.199461 34 1 0 -1.766343 0.383451 2.001109 35 1 0 -0.133952 -2.135096 -1.652015 36 1 0 -1.794055 -2.674817 -1.326882 37 1 0 -0.424311 -3.511001 -0.570023 38 1 0 -0.985774 1.225683 -1.277593 39 1 0 -2.686406 0.084230 -2.517603 40 1 0 -5.988679 -1.270747 0.917984 41 1 0 -5.088656 -0.201848 -3.152045 42 1 0 -3.687794 2.036075 2.224115 43 1 0 3.095439 -1.208844 3.239822 44 1 0 -2.900889 4.328210 -1.165596 45 1 0 5.137322 -1.016839 2.241259 46 1 0 3.057930 -0.056439 -1.396653 47 1 0 7.264297 -0.319409 1.222338 48 1 0 5.204610 0.636978 -2.438205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455012 0.000000 3 F 8.771404 4.686014 0.000000 4 O 4.545438 4.266742 6.301802 0.000000 5 N 4.998365 3.468861 6.048634 2.944633 0.000000 6 N 2.562168 5.332826 8.687362 3.058255 4.821400 7 N 5.869621 4.597157 6.344561 2.787167 1.350844 8 N 7.094678 4.645488 5.845574 4.734483 2.188134 9 N 9.345171 12.817724 15.677448 9.422235 11.093398 10 C 3.815721 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105092 6.373537 2.395749 3.814270 12 C 3.593733 2.916655 6.358417 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826799 14 C 3.952742 4.109479 6.391015 2.829868 4.997078 15 C 1.749150 4.155637 7.834978 2.982947 4.293925 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233386 3.618374 3.615863 2.751147 3.588956 18 C 2.536709 6.255412 9.944753 4.298649 5.639067 19 C 6.554953 2.338522 2.347892 4.869204 4.354614 20 C 7.394584 4.115331 2.358433 4.140120 4.557361 21 C 5.884169 3.517139 5.730099 4.167360 1.340747 22 C 1.712500 6.014021 10.144191 5.040086 5.810715 23 C 7.506172 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624098 11.079008 5.079907 6.604463 25 C 7.016507 5.126422 6.190836 3.986301 2.087577 26 C 4.702662 8.726600 12.394466 6.453878 7.753594 27 C 4.966882 8.027977 10.984951 4.783181 6.665781 28 C 6.077045 9.995162 13.481953 7.370161 8.774955 29 C 6.285574 9.388947 12.192210 5.954555 7.826454 30 C 6.759457 10.295334 13.392630 7.158281 8.809753 31 C 8.183988 11.681713 14.639199 8.382540 10.049880 32 H 2.797385 2.360489 6.093236 3.311205 4.052527 33 H 3.241254 3.883498 7.410341 2.566108 2.075254 34 H 3.293711 2.292894 6.379514 3.357322 2.058593 35 H 4.400833 4.958025 6.931464 2.533732 5.181287 36 H 4.822366 3.916920 5.456286 3.126029 5.120311 37 H 3.893443 4.630887 7.088355 3.855178 5.911134 38 H 5.145012 4.566559 6.340465 0.976652 2.465485 39 H 6.427123 4.495236 4.501501 2.331851 3.832437 40 H 6.973145 2.577306 2.611601 5.841861 5.044625 41 H 8.347288 5.199720 2.601035 4.762155 5.368732 42 H 5.781132 3.094376 5.749254 4.832970 2.128620 43 H 2.449358 6.825197 11.106868 6.073384 6.613664 44 H 7.958116 6.127098 6.627606 4.578433 3.128764 45 H 4.435178 8.713831 12.651422 6.959246 8.009426 46 H 4.893487 7.393786 10.047826 3.847138 5.987876 47 H 6.780615 10.862483 14.484505 8.413457 9.693079 48 H 7.109490 9.856933 12.293000 6.111517 8.124733 6 7 8 9 10 6 N 0.000000 7 N 5.117218 0.000000 8 N 6.985517 2.255300 0.000000 9 N 7.603009 10.709886 12.826007 0.000000 10 C 3.191363 2.945078 4.383173 10.308510 0.000000 11 C 2.483722 4.438945 5.825922 10.025459 1.556547 12 C 3.572386 2.419652 3.596792 10.386145 1.549796 13 C 4.631532 3.311427 4.126017 11.733774 1.531782 14 C 3.005309 5.365026 6.865314 10.069542 2.546801 15 C 1.297598 4.891340 6.464358 8.861670 2.529223 16 C 5.501204 4.152557 4.298473 12.859283 2.570149 17 C 5.440897 3.591820 4.417933 12.085269 2.544956 18 C 1.375835 5.982754 7.794040 6.859191 4.382540 19 C 6.832316 5.042347 4.745368 14.146953 3.860726 20 C 6.783246 4.579113 4.853213 13.434524 3.840060 21 C 6.065863 2.199277 1.324150 12.361828 3.507359 22 C 2.314976 6.420959 7.943364 7.767964 4.753133 23 C 7.360891 5.196002 4.986937 14.384482 4.326827 24 C 2.449016 6.709712 8.678859 5.391730 5.485039 25 C 6.431110 1.323528 1.353623 11.833835 4.039407 26 C 3.734804 7.910120 9.799632 4.832234 6.781902 27 C 2.828083 6.496510 8.632756 4.832434 5.530917 28 C 4.870235 8.772278 10.743597 3.509833 7.876977 29 C 4.212192 7.516756 9.686689 3.509828 6.824531 30 C 5.063536 8.598957 10.694501 2.592083 7.898106 31 C 6.457914 9.733687 11.846596 1.163544 9.214356 32 H 3.327944 4.925372 5.933728 10.930036 2.141515 33 H 2.999918 2.717628 4.208998 9.419638 2.165626 34 H 4.023475 3.298860 3.917513 11.049522 2.202772 35 H 2.764494 5.292402 7.051520 9.268946 2.819168 36 H 4.039547 5.460251 6.747611 11.021716 2.763186 37 H 3.252059 6.374519 7.830241 10.137639 3.497063 38 H 3.752545 1.945064 4.033510 9.615955 1.929756 39 H 5.199208 3.495499 4.751185 11.358108 2.709280 40 H 7.576724 5.867550 5.275051 15.005643 4.724238 41 H 7.518905 5.168302 5.456368 13.820852 4.711611 42 H 6.403605 3.227065 2.154215 12.974241 3.908387 43 H 3.358867 7.255846 8.682853 7.738110 5.766225 44 H 7.142447 2.102567 2.149697 12.020858 4.873415 45 H 4.093901 8.330832 10.071962 5.636192 7.082141 46 H 2.452423 5.729021 7.918280 5.653346 4.739097 47 H 5.836994 9.733492 11.646455 3.491130 8.862296 48 H 4.845979 7.645631 9.864837 3.491059 7.149282 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520792 2.520285 0.000000 14 C 1.529714 3.905705 3.060775 0.000000 15 C 1.502818 2.892226 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827337 4.486850 17 C 3.561089 3.635197 1.395888 3.611518 4.890694 18 C 3.665199 4.404522 5.861325 4.277687 2.217232 19 C 4.445655 4.370775 2.449864 4.851240 5.829256 20 C 4.740911 4.791954 2.440275 4.675114 6.152067 21 C 4.803883 2.523855 3.402205 5.991638 5.401263 22 C 3.912913 4.504050 6.154579 4.781113 2.437224 23 C 5.074386 5.062536 2.795182 5.183274 6.522170 24 C 4.924596 5.528318 6.982777 5.318064 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135908 26 C 6.154002 6.680748 8.288421 6.583139 4.722119 27 C 5.200808 5.764051 6.971605 5.365822 4.115872 28 C 7.344289 7.807670 9.382827 7.655806 5.970287 29 C 6.562426 7.036256 8.237070 6.632534 5.501387 30 C 7.522431 7.965349 9.363128 7.679925 6.298551 31 C 8.895587 9.288110 10.656910 8.982989 7.708734 32 H 1.094772 2.806413 2.638817 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188149 2.618095 34 H 2.745506 1.088790 2.860911 4.219359 3.077367 35 H 2.164018 4.187895 3.522097 1.090998 2.739954 36 H 2.169371 4.235401 2.686586 1.093192 3.442218 37 H 2.165079 4.704689 4.007847 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786241 3.728880 39 H 3.746288 3.881246 2.131194 3.615204 4.907571 40 H 5.161666 5.049979 3.426969 5.635913 6.479558 41 H 5.624138 5.704422 3.426538 5.380070 7.007165 42 H 4.969639 2.862386 3.711744 6.238528 5.568638 43 H 4.949648 5.364383 7.153402 5.830682 3.498193 44 H 6.419481 4.448488 4.798628 7.183244 6.978317 45 H 6.339654 6.867399 8.570088 6.883473 4.849138 46 H 4.547187 5.149466 6.111794 4.616020 3.709176 47 H 8.285586 8.719472 10.374907 8.627777 6.868241 48 H 7.027736 7.463990 8.476785 6.967922 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620623 6.751774 0.000000 19 C 1.385830 2.786141 7.983724 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440348 4.090213 6.840812 4.147694 4.709714 22 C 6.648719 7.243273 1.373378 8.011589 8.524001 23 C 2.370378 2.387622 8.613961 1.388696 1.387837 24 C 7.881116 7.709850 1.467735 9.232566 9.085673 25 C 4.603361 4.080363 7.279748 5.198597 4.728413 26 C 9.106817 9.076656 2.508191 10.473578 10.449522 27 C 8.053794 7.461030 2.478592 9.350828 8.835709 28 C 10.293220 10.057265 3.777470 11.649725 11.440159 29 C 9.370115 8.619747 3.758571 10.646878 9.980083 30 C 10.414466 9.856383 4.267149 11.731805 11.230967 31 C 11.754066 11.065232 5.695661 13.054465 12.426880 32 H 2.755093 3.857353 4.315326 3.989266 4.830673 33 H 4.123354 4.468659 3.613323 5.446780 5.718561 34 H 2.909058 4.160998 4.714456 4.188933 5.155749 35 H 4.550484 3.809582 4.075328 5.572157 4.968448 36 H 3.361579 2.986909 5.339846 4.148454 3.837471 37 H 4.552381 4.617141 4.323439 5.521541 5.573074 38 H 3.982393 2.865929 4.858595 5.029569 4.178411 39 H 3.355178 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651725 1.083858 3.414817 41 H 3.846560 2.167045 8.857449 3.404513 1.084608 42 H 3.348608 4.590986 7.110507 3.981149 5.089884 43 H 7.567551 8.279121 2.219711 8.922189 9.548599 44 H 5.484121 4.605321 7.995013 5.958823 5.139734 45 H 9.245919 9.484279 2.740923 10.618169 10.833805 46 H 7.275034 6.488330 2.666108 8.525852 7.851131 47 H 11.234533 11.094400 4.655269 12.600874 12.476678 48 H 9.697448 8.689208 4.628206 10.915621 10.012045 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711918 8.835274 0.000000 24 C 7.860858 2.536321 9.745505 0.000000 25 C 2.089868 7.649853 5.229782 8.000666 0.000000 26 C 8.956942 3.029840 11.059242 1.403628 9.169876 27 C 7.984115 3.768226 9.670121 1.403630 7.769281 28 C 10.004115 4.411477 12.148410 2.425152 10.005246 29 C 9.140069 4.951297 10.892665 2.426028 8.733883 30 C 10.089503 5.212497 12.076064 2.799648 9.809608 31 C 11.324912 6.617333 13.335409 4.228186 10.895558 32 H 4.797993 4.233723 4.857394 5.688929 5.924695 33 H 3.247188 3.775449 6.101290 4.632095 3.889984 34 H 2.645731 4.498235 5.139477 5.982656 4.132621 35 H 6.304948 4.871667 5.719059 4.864299 6.452195 36 H 5.961855 5.803167 4.322765 6.375348 6.415587 37 H 6.876257 4.697680 5.948860 5.370290 7.496914 38 H 3.670970 5.579724 5.075816 5.536893 3.128999 39 H 4.554003 7.206653 3.374994 7.310134 4.102692 40 H 4.638251 8.531001 2.164101 9.965657 5.933375 41 H 5.519570 9.390200 2.146743 9.746192 5.203564 42 H 1.080768 6.923077 4.803507 8.248530 3.149764 43 H 7.584807 1.081203 9.808186 2.945839 8.443535 44 H 3.135220 8.478636 5.778391 8.579132 1.081218 45 H 9.135727 2.738514 11.322701 2.164574 9.573142 46 H 7.326204 4.029110 8.748933 2.148172 7.002172 47 H 10.886885 5.076505 13.148642 3.409849 10.947482 48 H 9.442520 5.892866 11.027633 3.411086 8.807546 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451725 2.451520 1.428539 32 H 6.810286 6.134509 8.076436 7.512872 8.386328 33 H 5.732440 4.912363 6.826528 6.151671 7.009326 34 H 7.025600 6.429239 8.245520 7.742152 8.564231 35 H 6.188019 4.660973 7.125905 5.841623 6.979975 36 H 7.661224 6.340481 8.715633 7.574537 8.680495 37 H 6.510338 5.573649 7.606849 6.817913 7.743658 38 H 6.875147 5.164528 7.722427 6.240629 7.449092 39 H 8.704205 6.881844 9.575612 7.946613 9.241728 40 H 11.150174 10.190948 12.375719 11.515044 12.545937 41 H 11.133143 9.364076 12.047995 10.426535 11.729443 42 H 9.279961 8.532134 10.409046 9.746018 10.623481 43 H 2.927466 4.311182 4.259347 5.312260 5.292570 44 H 9.751020 8.197393 10.478106 9.043519 10.156511 45 H 1.085277 3.406938 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324242 3.300746 0.000000 34 H 9.927203 2.577940 1.778457 0.000000 35 H 8.219215 3.061658 4.289971 4.727905 0.000000 36 H 9.955403 2.501118 4.743211 4.519878 1.775655 37 H 9.049496 2.483795 4.906066 4.855772 1.774297 38 H 8.614330 4.033245 2.566970 3.473979 3.487209 39 H 10.381478 4.310795 4.507705 4.621126 3.491371 40 H 13.895592 4.521075 6.125968 4.662366 6.452117 41 H 12.859546 5.808983 6.569870 6.159166 5.525995 42 H 11.906702 4.727149 3.640893 2.544184 6.712141 43 H 6.626578 5.172263 4.590874 5.263719 5.934389 44 H 11.148149 6.857777 4.779967 5.184239 7.047472 45 H 4.583062 6.842574 5.943803 7.048338 6.647887 46 H 4.597578 5.563244 4.414396 5.917085 3.817609 47 H 2.673749 8.957174 7.721297 9.091367 8.142034 48 H 2.673389 8.041727 6.638475 8.268371 6.066526 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983672 4.822040 0.000000 39 H 3.134716 4.672882 2.394303 0.000000 40 H 4.960414 6.180217 6.006811 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195832 7.016236 4.496622 5.224592 4.234988 43 H 6.849161 5.674811 6.556696 8.261338 9.376351 44 H 7.091789 8.242655 3.647723 4.459292 6.724884 45 H 7.970226 6.712370 7.409691 9.223331 11.207293 46 H 5.513849 4.974266 4.243767 5.854375 9.416646 47 H 9.700527 8.515487 8.757890 10.637978 13.290563 48 H 7.822042 7.237444 6.325697 7.910750 11.840318 41 42 43 44 45 41 H 0.000000 42 H 5.989475 0.000000 43 H 10.433092 7.587714 0.000000 44 H 5.408671 4.166922 9.274838 0.000000 45 H 11.589760 9.338268 2.281070 10.236652 0.000000 46 H 8.334831 7.936836 4.777692 7.401761 4.298912 47 H 13.105132 11.247229 4.716006 11.429506 2.459397 48 H 10.352029 10.137532 6.332113 8.996879 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0627992 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1361914801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0819345934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001370 -0.000001716 -0.000001223 2 9 0.000000939 -0.000001239 0.000001194 3 9 -0.000000566 0.000000902 0.000002730 4 8 -0.000000563 0.000000805 0.000000738 5 7 0.000000241 -0.000000321 0.000002315 6 7 0.000000028 -0.000000261 -0.000001462 7 7 -0.000000134 0.000000250 0.000002663 8 7 0.000000080 -0.000000681 0.000004401 9 7 -0.000000851 0.000001221 -0.000003415 10 6 -0.000000093 0.000000181 0.000000418 11 6 0.000000191 -0.000000456 -0.000000639 12 6 0.000000457 -0.000000836 0.000001228 13 6 -0.000000172 0.000000215 0.000001361 14 6 -0.000000384 0.000000700 -0.000001243 15 6 0.000000447 -0.000000538 -0.000001377 16 6 0.000000220 -0.000000303 0.000001019 17 6 -0.000000796 0.000001134 0.000001524 18 6 0.000000763 -0.000000559 -0.000001844 19 6 0.000000058 -0.000000187 0.000001820 20 6 -0.000000918 0.000001360 0.000002015 21 6 0.000000425 -0.000000881 0.000003272 22 6 0.000001071 -0.000001609 -0.000001970 23 6 -0.000000692 0.000000599 0.000002348 24 6 0.000000243 -0.000000306 -0.000002227 25 6 0.000000153 0.000000096 0.000003513 26 6 0.000000334 -0.000000777 -0.000002827 27 6 -0.000000407 0.000000481 -0.000001715 28 6 0.000000373 -0.000000395 -0.000002997 29 6 -0.000000874 0.000001006 -0.000002423 30 6 -0.000000404 0.000000455 -0.000002762 31 6 -0.000000211 0.000001052 -0.000003365 32 1 0.000000519 -0.000000753 -0.000000575 33 1 0.000000582 -0.000000851 0.000000866 34 1 0.000000992 -0.000001299 0.000001155 35 1 -0.000000776 0.000001046 -0.000001316 36 1 -0.000000578 0.000000838 -0.000000892 37 1 -0.000000203 0.000000352 -0.000002101 38 1 -0.000000619 0.000000772 0.000001288 39 1 -0.000001223 0.000001634 0.000001326 40 1 0.000000473 -0.000000694 0.000001996 41 1 -0.000001475 0.000002015 0.000002307 42 1 0.000001096 -0.000001559 0.000003069 43 1 0.000001523 -0.000002149 -0.000002222 44 1 -0.000000626 0.000000772 0.000004249 45 1 0.000001114 -0.000001390 -0.000003112 46 1 -0.000000654 0.000000937 -0.000001463 47 1 0.000000636 -0.000000714 -0.000003624 48 1 -0.000001109 0.000001650 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004401 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000066 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 8.19D-12 DEPred=-6.75D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.47574141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.991591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632336 2.627223 2 9 0 -3.562721 -1.019406 1.751019 3 9 0 -6.953494 -0.906476 -1.481416 4 8 0 -0.769916 0.276158 -1.203100 5 7 0 -2.139477 1.986226 0.764341 6 7 0 1.556503 -1.068158 0.257566 7 7 0 -1.855741 2.696829 -0.348904 8 7 0 -3.727067 3.486184 0.631625 9 7 0 8.614147 0.926788 -1.746328 10 6 0 -1.497961 -0.215946 -0.101455 11 6 0 -0.872965 -1.582236 0.305330 12 6 0 -1.382488 0.793800 1.068566 13 6 0 -2.971771 -0.418655 -0.466349 14 6 0 -0.802234 -2.535995 -0.888556 15 6 0 0.489485 -1.405514 0.914394 16 6 0 -3.934363 -0.804120 0.467453 17 6 0 -3.417744 -0.207605 -1.772132 18 6 0 2.656139 -0.963903 1.077845 19 6 0 -5.274461 -0.974731 0.158335 20 6 0 -4.752247 -0.367596 -2.134353 21 6 0 -3.261682 2.458873 1.325470 22 6 0 2.412127 -1.233155 2.402280 23 6 0 -5.660240 -0.748772 -1.156424 24 6 0 3.943318 -0.572075 0.491428 25 6 0 -2.836618 3.584768 -0.383106 26 6 0 5.139773 -0.644727 1.221762 27 6 0 3.983343 -0.109755 -0.833275 28 6 0 6.342751 -0.258770 0.652452 29 6 0 5.180925 0.277360 -1.414460 30 6 0 6.368276 0.205797 -0.671556 31 6 0 7.606054 0.602990 -1.263898 32 1 0 -1.530794 -2.008689 1.069480 33 1 0 -0.332077 1.063944 1.199517 34 1 0 -1.766377 0.383438 2.001141 35 1 0 -0.133944 -2.135025 -1.652028 36 1 0 -1.794035 -2.674779 -1.326893 37 1 0 -0.424272 -3.510951 -0.570055 38 1 0 -0.985782 1.225741 -1.277537 39 1 0 -2.686385 0.084295 -2.517590 40 1 0 -5.988678 -1.270810 0.917928 41 1 0 -5.088621 -0.201808 -3.152067 42 1 0 -3.687885 2.035997 2.224128 43 1 0 3.095440 -1.208771 3.239829 44 1 0 -2.900960 4.328226 -1.165515 45 1 0 5.137316 -1.016677 2.241308 46 1 0 3.057973 -0.056598 -1.396716 47 1 0 7.264300 -0.319312 1.222364 48 1 0 5.204663 0.636756 -2.438290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771409 4.686015 0.000000 4 O 4.545403 4.266739 6.301803 0.000000 5 N 4.998325 3.468859 6.048629 2.944632 0.000000 6 N 2.562168 5.332845 8.687362 3.058261 4.821448 7 N 5.869574 4.597158 6.344564 2.787170 1.350844 8 N 7.094642 4.645470 5.845532 4.734472 2.188133 9 N 9.345175 12.817770 15.677452 9.422264 11.093525 10 C 3.815698 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105090 6.373535 2.395747 3.814271 12 C 3.593695 2.916655 6.358417 2.409079 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826794 14 C 3.952762 4.109463 6.390995 2.829873 4.997076 15 C 1.749152 4.155647 7.834979 2.982934 4.293933 16 C 5.235166 1.353516 3.594958 3.737843 3.331035 17 C 6.233376 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255435 9.944756 4.298641 5.639103 19 C 6.554958 2.338523 2.347892 4.869205 4.354611 20 C 7.394579 4.115330 2.358433 4.140122 4.557354 21 C 5.884137 3.517121 5.730066 4.167350 1.340747 22 C 1.712500 6.014037 10.144194 5.040058 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624127 11.079010 5.079912 6.604528 25 C 7.016463 5.126415 6.190818 3.986295 2.087576 26 C 4.702662 8.726620 12.394466 6.453868 7.753620 27 C 4.966884 8.028021 10.984956 4.783218 6.665916 28 C 6.077046 9.995189 13.481953 7.370160 8.775006 29 C 6.285577 9.388994 12.192214 5.954594 7.826601 30 C 6.759460 10.295373 13.392632 7.158302 8.809858 31 C 8.183992 11.681757 14.639203 8.382565 10.049999 32 H 2.797391 2.360488 6.093244 3.311205 4.052524 33 H 3.241206 3.883499 7.410340 2.566102 2.075254 34 H 3.293681 2.292899 6.379520 3.357321 2.058593 35 H 4.400854 4.958008 6.931429 2.533733 5.181286 36 H 4.822381 3.916893 5.456261 3.126047 5.120308 37 H 3.893478 4.630879 7.088343 3.855179 5.911133 38 H 5.144971 4.566558 6.340466 0.976651 2.465486 39 H 6.427108 4.495236 4.501501 2.331855 3.832431 40 H 6.973155 2.577306 2.611602 5.841861 5.044623 41 H 8.347281 5.199720 2.601035 4.762156 5.368724 42 H 5.781106 3.094347 5.749210 4.832957 2.128620 43 H 2.449355 6.825213 11.106873 6.073353 6.613653 44 H 7.958071 6.127092 6.627589 4.578429 3.128764 45 H 4.435178 8.713842 12.651424 6.959222 8.009406 46 H 4.893490 7.393838 10.047833 3.847201 5.988055 47 H 6.780615 10.862504 14.484504 8.413447 9.693107 48 H 7.109494 9.856988 12.293005 6.111573 8.124920 6 7 8 9 10 6 N 0.000000 7 N 5.117260 0.000000 8 N 6.985561 2.255301 0.000000 9 N 7.603009 10.710013 12.826174 0.000000 10 C 3.191381 2.945080 4.383159 10.308549 0.000000 11 C 2.483722 4.438949 5.825911 10.025458 1.556548 12 C 3.572432 2.419651 3.596791 10.386242 1.549796 13 C 4.631541 3.311428 4.125989 11.733800 1.531781 14 C 3.005292 5.365030 6.865292 10.069502 2.546800 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501216 4.152560 4.298446 12.859315 2.570148 17 C 5.440897 3.591820 4.417896 12.085277 2.544956 18 C 1.375836 5.982778 7.794081 6.859193 4.382549 19 C 6.832324 5.042351 4.745335 14.146977 3.860725 20 C 6.783244 4.579113 4.853169 13.434526 3.840059 21 C 6.065911 2.199278 1.324149 12.361980 3.507346 22 C 2.314976 6.420941 7.943367 7.767970 4.753124 23 C 7.360893 5.196005 4.986896 14.384492 4.326827 24 C 2.449016 6.709767 8.678936 5.391733 5.485058 25 C 6.431150 1.323528 1.353624 11.833987 4.039400 26 C 3.734808 7.910133 9.799670 4.832235 6.781907 27 C 2.828077 6.496647 8.632910 4.832436 5.530961 28 C 4.870238 8.772317 10.743666 3.509834 7.876991 29 C 4.212187 7.516907 9.686864 3.509830 6.824577 30 C 5.063535 8.599058 10.694633 2.592084 7.898137 31 C 6.457914 9.733804 11.846749 1.163544 9.214392 32 H 3.327943 4.925373 5.933714 10.930033 2.141516 33 H 2.999978 2.717623 4.209003 9.419752 2.165625 34 H 4.023521 3.298860 3.917513 11.049617 2.202775 35 H 2.764483 5.292403 7.051496 9.268910 2.819164 36 H 4.039535 5.460260 6.747582 11.021682 2.763190 37 H 3.252024 6.374523 7.830222 10.137562 3.497063 38 H 3.752563 1.945067 4.033503 9.616017 1.929756 39 H 5.199206 3.495498 4.751150 11.358110 2.709282 40 H 7.576734 5.867555 5.275021 15.005672 4.724237 41 H 7.518899 5.168301 5.456322 13.820843 4.711611 42 H 6.403652 3.227065 2.154215 12.974393 3.908369 43 H 3.358867 7.255819 8.682852 7.738120 5.766213 44 H 7.142485 2.102568 2.149698 12.021015 4.873410 45 H 4.093911 8.330796 10.071947 5.636191 7.082133 46 H 2.452410 5.729211 7.918475 5.653348 4.739160 47 H 5.836998 9.733506 11.646498 3.491130 8.862302 48 H 4.845972 7.645832 9.865061 3.491061 7.149341 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827321 4.486855 17 C 3.561089 3.635195 1.395888 3.611509 4.890690 18 C 3.665200 4.404555 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851220 5.829260 20 C 4.740910 4.791952 2.440275 4.675101 6.152064 21 C 4.803874 2.523854 3.402180 5.991619 5.401271 22 C 3.912913 4.504047 6.154575 4.781120 2.437224 23 C 5.074385 5.062536 2.795183 5.183255 6.522171 24 C 4.924596 5.528373 6.982789 5.318045 3.578056 25 C 5.570260 3.465739 4.006568 6.469771 6.135909 26 C 6.154006 6.680771 8.288424 6.583144 4.722123 27 C 5.200803 5.764160 6.971633 5.365766 4.115869 28 C 7.344292 7.807712 9.382836 7.655800 5.970290 29 C 6.562420 7.036370 8.237099 6.632475 5.501384 30 C 7.522430 7.965432 9.363148 7.679891 6.298551 31 C 8.895587 9.288201 10.656933 8.982951 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188157 2.618107 34 H 2.745512 1.088790 2.860915 4.219361 3.077383 35 H 2.164019 4.187900 3.522077 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418295 2.703001 3.786245 3.728871 39 H 3.746290 3.881245 2.131196 3.615203 4.907565 40 H 5.161664 5.049980 3.426969 5.635891 6.479564 41 H 5.624138 5.704419 3.426537 5.380058 7.007159 42 H 4.969624 2.862383 3.711711 6.238501 5.568647 43 H 4.949647 5.364374 7.153397 5.830690 3.498193 44 H 6.419478 4.448488 4.798617 7.183236 6.978317 45 H 6.339665 6.867386 8.570083 6.883504 4.849147 46 H 4.547176 5.149610 6.111832 4.615933 3.709169 47 H 8.285591 8.719496 10.374911 8.627783 6.868245 48 H 7.027727 7.464131 8.476823 6.967843 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440322 4.090182 6.840856 4.147665 4.709680 22 C 6.648726 7.243263 1.373378 8.011598 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709850 1.467735 9.232581 9.085670 25 C 4.603350 4.080342 7.279777 5.198584 4.728391 26 C 9.106829 9.076650 2.508191 10.473588 10.449515 27 C 8.053825 7.461040 2.478592 9.350851 8.835713 28 C 10.293236 10.057261 3.777471 11.649737 11.440154 29 C 9.370148 8.619758 3.758572 10.646901 9.980086 30 C 10.414492 9.856387 4.267150 11.731824 11.230966 31 C 11.754096 11.065238 5.695663 13.054487 12.426880 32 H 2.755098 3.857362 4.315327 3.989273 4.830682 33 H 4.123354 4.468655 3.613364 5.446781 5.718558 34 H 2.909064 4.161001 4.714494 4.188939 5.155752 35 H 4.550461 3.809557 4.075327 5.572128 4.968417 36 H 3.361554 2.986908 5.339841 4.148424 3.837460 37 H 4.552372 4.617137 4.323420 5.521530 5.573067 38 H 3.982394 2.865928 4.858596 5.029570 4.178411 39 H 3.355177 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348570 4.590949 7.110556 3.981106 5.089841 43 H 7.567558 8.279110 2.219712 8.922198 9.548592 44 H 5.484112 4.605302 7.995038 5.958812 5.139714 45 H 9.245924 9.484269 2.740926 10.618175 10.833798 46 H 7.275073 6.488348 2.666107 8.525879 7.851138 47 H 11.234544 11.094393 4.655269 12.600883 12.476670 48 H 9.697488 8.689225 4.628206 10.915650 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711885 8.835276 0.000000 24 C 7.860935 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229764 8.000731 0.000000 26 C 8.956982 3.029838 11.059243 1.403627 9.169899 27 C 7.984260 3.768230 9.670132 1.403630 7.769429 28 C 10.004183 4.411477 12.148413 2.425153 10.005298 29 C 9.140231 4.951302 10.892675 2.426029 8.734050 30 C 10.089626 5.212501 12.076071 2.799649 9.809726 31 C 11.325053 6.617338 13.335418 4.228189 10.895697 32 H 4.797980 4.233725 4.857403 5.688928 5.924689 33 H 3.247195 3.775441 6.101288 4.632165 3.889984 34 H 2.645732 4.498242 5.139483 5.982714 4.132621 35 H 6.304929 4.871679 5.719027 4.864286 6.452181 36 H 5.961827 5.803172 4.322742 6.375334 6.415577 37 H 6.876242 4.697690 5.948850 5.370250 7.496905 38 H 3.670964 5.579696 5.075818 5.536914 3.128995 39 H 4.553976 7.206637 3.374994 7.310128 4.102670 40 H 4.638225 8.531016 2.164101 9.965675 5.933364 41 H 5.519535 9.390190 2.146743 9.746183 5.203539 42 H 1.080768 6.923094 4.803463 8.248609 3.149764 43 H 7.584812 1.081203 9.808189 2.945843 8.443517 44 H 3.135220 8.478620 5.778375 8.579193 1.081219 45 H 9.135720 2.738509 11.322701 2.164575 9.573112 46 H 7.326386 4.029115 8.748948 2.148171 7.002369 47 H 10.886930 5.076504 13.148642 3.409850 10.947508 48 H 9.442722 5.892872 11.027647 3.411086 8.807767 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732468 4.912500 6.826579 6.151811 7.009427 34 H 7.025629 6.429341 8.245566 7.742259 8.564313 35 H 6.188032 4.660915 7.125906 5.841564 6.979946 36 H 7.661230 6.340434 8.715630 7.574488 8.680467 37 H 6.510334 5.573552 7.606827 6.817811 7.743593 38 H 6.875142 5.164603 7.722437 6.240709 7.449139 39 H 8.704193 6.881849 9.575603 7.946618 9.241726 40 H 11.150188 10.190974 12.375736 11.515072 12.545961 41 H 11.133131 9.364070 12.047983 10.426527 11.729432 42 H 9.280009 8.532274 10.409120 9.746174 10.623606 43 H 2.927462 4.311192 4.259349 5.312272 5.292579 44 H 9.751037 8.197541 10.478155 9.043691 10.156631 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324351 3.300743 0.000000 34 H 9.927293 2.577938 1.778456 0.000000 35 H 8.219181 3.061659 4.289985 4.727911 0.000000 36 H 9.955371 2.501114 4.743218 4.519874 1.775655 37 H 9.049424 2.483799 4.906073 4.855776 1.774296 38 H 8.614387 4.033245 2.566965 3.473980 3.487209 39 H 10.381478 4.310806 4.507701 4.621129 3.491352 40 H 13.895619 4.521079 6.125970 4.662372 6.452088 41 H 12.859536 5.808994 6.569865 6.159170 5.525964 42 H 11.906843 4.727128 3.640902 2.544183 6.712117 43 H 6.626588 5.172265 4.590858 5.263719 5.934402 44 H 11.148292 6.857772 4.779965 5.184239 7.047460 45 H 4.583062 6.842584 5.943784 7.048332 6.647928 46 H 4.597579 5.563233 4.414576 5.917214 3.817510 47 H 2.673750 8.957178 7.721325 9.091396 8.142049 48 H 2.673390 8.041717 6.638646 8.268502 6.066441 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134731 4.672883 2.394302 0.000000 40 H 4.960380 6.180204 6.006813 4.954214 0.000000 41 H 4.505679 6.274819 4.731284 2.501031 4.303222 42 H 6.195790 7.016214 4.496614 5.224561 4.234947 43 H 6.849167 5.674824 6.556662 8.261319 9.376367 44 H 7.091784 8.242648 3.647720 4.459271 6.724875 45 H 7.970257 6.712409 7.409659 9.223316 11.207304 46 H 5.513777 4.974128 4.243885 5.854388 9.416676 47 H 9.700535 8.515484 8.757885 10.637965 13.290577 48 H 7.821972 7.237312 6.325810 7.910761 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989433 0.000000 43 H 10.433080 7.587731 0.000000 44 H 5.408647 4.166923 9.274815 0.000000 45 H 11.589750 9.338270 2.281053 10.236616 0.000000 46 H 8.334827 7.937007 4.777704 7.401961 4.298911 47 H 13.105118 11.247283 4.716004 11.429527 2.459395 48 H 10.352023 10.137724 6.332127 8.997112 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354983994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812414128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2407 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2811 2472. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001133 -0.000001807 -0.000001685 2 9 0.000000723 -0.000001214 0.000000907 3 9 -0.000000854 0.000000845 0.000002695 4 8 -0.000000480 0.000000724 0.000000302 5 7 0.000000298 -0.000000796 0.000002482 6 7 0.000000389 -0.000000002 -0.000001347 7 7 -0.000000175 0.000000117 0.000002705 8 7 0.000000443 -0.000000273 0.000003863 9 7 -0.000000917 0.000001249 -0.000003423 10 6 -0.000000020 -0.000000223 0.000000906 11 6 0.000000058 0.000000141 -0.000000672 12 6 0.000000662 -0.000000596 0.000001202 13 6 -0.000000281 0.000000322 0.000000799 14 6 -0.000000375 0.000000321 -0.000001316 15 6 0.000000503 -0.000000730 -0.000000708 16 6 0.000000175 -0.000000467 0.000001704 17 6 -0.000000797 0.000001098 0.000001557 18 6 0.000000168 -0.000000905 -0.000001992 19 6 0.000000196 -0.000000181 0.000001974 20 6 -0.000001166 0.000001303 0.000002060 21 6 0.000000975 -0.000001099 0.000003090 22 6 0.000001270 -0.000001531 -0.000001818 23 6 -0.000000236 0.000000798 0.000002076 24 6 0.000000381 -0.000000255 -0.000002184 25 6 -0.000000685 0.000000381 0.000003974 26 6 0.000000845 -0.000000731 -0.000002872 27 6 -0.000000404 0.000000710 -0.000002198 28 6 0.000000155 -0.000000459 -0.000003010 29 6 -0.000000617 0.000000939 -0.000002087 30 6 -0.000000312 0.000000567 -0.000002998 31 6 -0.000000657 0.000000884 -0.000003108 32 1 0.000000596 -0.000000723 -0.000000559 33 1 0.000000534 -0.000000760 0.000000934 34 1 0.000000882 -0.000001463 0.000001048 35 1 -0.000000700 0.000001135 -0.000001329 36 1 -0.000000569 0.000000850 -0.000000879 37 1 -0.000000238 0.000000390 -0.000002097 38 1 -0.000000618 0.000000895 0.000001333 39 1 -0.000001135 0.000001606 0.000001409 40 1 0.000000453 -0.000000705 0.000002053 41 1 -0.000001500 0.000002012 0.000002276 42 1 0.000000957 -0.000001430 0.000003125 43 1 0.000001619 -0.000002071 -0.000002275 44 1 -0.000000565 0.000000686 0.000004271 45 1 0.000001064 -0.000001468 -0.000003049 46 1 -0.000000600 0.000000960 -0.000001460 47 1 0.000000610 -0.000000742 -0.000003606 48 1 -0.000001186 0.000001697 -0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000075 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 3.59D-11 DEPred=-3.99D-11 R=-9.00D-01 Trust test=-9.00D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.83249509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52188 0.47812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 -0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 -0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.690362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632375 2.627217 2 9 0 -3.562715 -1.019388 1.751029 3 9 0 -6.953508 -0.906462 -1.481386 4 8 0 -0.769919 0.276128 -1.203122 5 7 0 -2.139452 1.986226 0.764315 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855720 2.696814 -0.348942 8 7 0 -3.727019 3.486209 0.631608 9 7 0 8.614127 0.926855 -1.746301 10 6 0 -1.497960 -0.215960 -0.101466 11 6 0 -0.872971 -1.582249 0.305328 12 6 0 -1.382471 0.793795 1.068544 13 6 0 -2.971774 -0.418662 -0.466349 14 6 0 -0.802244 -2.536018 -0.888550 15 6 0 0.489480 -1.405532 0.914392 16 6 0 -3.934363 -0.804111 0.467463 17 6 0 -3.417754 -0.207622 -1.772131 18 6 0 2.656132 -0.963918 1.077845 19 6 0 -5.274464 -0.974715 0.158355 20 6 0 -4.752260 -0.367606 -2.134343 21 6 0 -3.261640 2.458896 1.325455 22 6 0 2.412124 -1.233187 2.402277 23 6 0 -5.660249 -0.748765 -1.156404 24 6 0 3.943310 -0.572076 0.491432 25 6 0 -2.836585 3.584768 -0.383137 26 6 0 5.139769 -0.644759 1.221756 27 6 0 3.983327 -0.109708 -0.833255 28 6 0 6.342745 -0.258785 0.652451 29 6 0 5.180906 0.277424 -1.414433 30 6 0 6.368262 0.205830 -0.671540 31 6 0 7.606037 0.603041 -1.263876 32 1 0 -1.530802 -2.008694 1.069481 33 1 0 -0.332057 1.063931 1.199489 34 1 0 -1.766360 0.383444 2.001124 35 1 0 -0.133948 -2.135060 -1.652022 36 1 0 -1.794045 -2.674797 -1.326889 37 1 0 -0.424291 -3.510975 -0.570041 38 1 0 -0.985779 1.225713 -1.277566 39 1 0 -2.686396 0.084265 -2.517597 40 1 0 -5.988678 -1.270781 0.917956 41 1 0 -5.088640 -0.201826 -3.152056 42 1 0 -3.687837 2.036037 2.224125 43 1 0 3.095439 -1.208809 3.239825 44 1 0 -2.900926 4.328219 -1.165553 45 1 0 5.137317 -1.016748 2.241287 46 1 0 3.057954 -0.056528 -1.396688 47 1 0 7.264297 -0.319352 1.222355 48 1 0 5.204639 0.636857 -2.438251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545420 4.266741 6.301802 0.000000 5 N 4.998345 3.468861 6.048632 2.944633 0.000000 6 N 2.562168 5.332835 8.687362 3.058258 4.821424 7 N 5.869598 4.597158 6.344561 2.787168 1.350844 8 N 7.094659 4.645481 5.845556 4.734479 2.188133 9 N 9.345173 12.817748 15.677451 9.422251 11.093463 10 C 3.815709 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593714 2.916656 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391006 2.829871 4.997077 15 C 1.749151 4.155641 7.834979 2.982940 4.293929 16 C 5.235165 1.353516 3.594958 3.737844 3.331036 17 C 6.233381 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255423 9.944755 4.298646 5.639085 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517132 5.730086 4.167356 1.340747 22 C 1.712500 6.014028 10.144192 5.040073 5.810713 23 C 7.506173 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624112 11.079010 5.079910 6.604496 25 C 7.016485 5.126420 6.190828 3.986299 2.087577 26 C 4.702662 8.726609 12.394466 6.453873 7.753605 27 C 4.966883 8.028000 10.984955 4.783202 6.665852 28 C 6.077045 9.995175 13.481954 7.370161 8.774979 29 C 6.285576 9.388971 12.192213 5.954576 7.826531 30 C 6.759459 10.295353 13.392632 7.158293 8.809806 31 C 8.183990 11.681735 14.639202 8.382554 10.049941 32 H 2.797388 2.360488 6.093240 3.311205 4.052525 33 H 3.241230 3.883499 7.410340 2.566105 2.075254 34 H 3.293696 2.292896 6.379516 3.357321 2.058593 35 H 4.400843 4.958016 6.931448 2.533732 5.181286 36 H 4.822373 3.916906 5.456275 3.126038 5.120310 37 H 3.893460 4.630882 7.088350 3.855178 5.911133 38 H 5.144992 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832434 40 H 6.973149 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368728 42 H 5.781118 3.094366 5.749236 4.832965 2.128620 43 H 2.449357 6.825204 11.106870 6.073369 6.613658 44 H 7.958094 6.127096 6.627598 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959233 8.009411 46 H 4.893489 7.393813 10.047832 3.847173 5.987972 47 H 6.780615 10.862492 14.484505 8.413452 9.693090 48 H 7.109492 9.856962 12.293004 6.111548 8.124832 6 7 8 9 10 6 N 0.000000 7 N 5.117239 0.000000 8 N 6.985539 2.255300 0.000000 9 N 7.603009 10.709952 12.826091 0.000000 10 C 3.191372 2.945078 4.383167 10.308530 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572409 2.419651 3.596791 10.386194 1.549796 13 C 4.631537 3.311427 4.126005 11.733788 1.531782 14 C 3.005301 5.365028 6.865305 10.069521 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529222 16 C 5.501210 4.152559 4.298462 12.859300 2.570148 17 C 5.440898 3.591818 4.417917 12.085274 2.544956 18 C 1.375836 5.982766 7.794060 6.859192 4.382544 19 C 6.832320 5.042348 4.745355 14.146966 3.860726 20 C 6.783245 4.579112 4.853194 13.434527 3.840059 21 C 6.065887 2.199277 1.324150 12.361904 3.507354 22 C 2.314976 6.420950 7.943364 7.767967 4.753129 23 C 7.360893 5.196003 4.986920 14.384488 4.326827 24 C 2.449016 6.709740 8.678898 5.391732 5.485049 25 C 6.431130 1.323528 1.353623 11.833913 4.039404 26 C 3.734806 7.910125 9.799648 4.832235 6.781904 27 C 2.828080 6.496583 8.632837 4.832435 5.530940 28 C 4.870237 8.772297 10.743628 3.509834 7.876984 29 C 4.212189 7.516836 9.686780 3.509829 6.824555 30 C 5.063536 8.599009 10.694568 2.592083 7.898122 31 C 6.457914 9.733747 11.846673 1.163544 9.214375 32 H 3.327944 4.925372 5.933722 10.930034 2.141516 33 H 2.999948 2.717626 4.209000 9.419696 2.165625 34 H 4.023498 3.298860 3.917513 11.049570 2.202773 35 H 2.764488 5.292402 7.051510 9.268927 2.819166 36 H 4.039541 5.460255 6.747599 11.021699 2.763188 37 H 3.252042 6.374521 7.830233 10.137600 3.497063 38 H 3.752555 1.945065 4.033508 9.615987 1.929756 39 H 5.199208 3.495497 4.751169 11.358110 2.709281 40 H 7.576729 5.867552 5.275040 15.005658 4.724238 41 H 7.518903 5.168300 5.456347 13.820849 4.711611 42 H 6.403628 3.227065 2.154215 12.974316 3.908379 43 H 3.358867 7.255833 8.682852 7.738115 5.766219 44 H 7.142467 2.102567 2.149697 12.020939 4.873413 45 H 4.093906 8.330810 10.071948 5.636192 7.082136 46 H 2.452416 5.729123 7.918385 5.653347 4.739131 47 H 5.836997 9.733496 11.646472 3.491131 8.862299 48 H 4.845975 7.645738 9.864955 3.491060 7.149314 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665200 4.404539 5.861328 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504048 6.154577 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528346 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154004 6.680758 8.288422 6.583143 4.722121 27 C 5.200805 5.764108 6.971620 5.365792 4.115870 28 C 7.344291 7.807690 9.382832 7.655804 5.970288 29 C 6.562423 7.036316 8.237086 6.632503 5.501385 30 C 7.522430 7.965392 9.363138 7.679908 6.298551 31 C 8.895587 9.288156 10.656923 8.982970 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187897 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624138 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568642 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339660 6.867389 8.570085 6.883491 4.849143 46 H 4.547181 5.149543 6.111815 4.615972 3.709172 47 H 8.285589 8.719481 10.374909 8.627782 6.868244 48 H 7.027731 7.464065 8.476806 6.967880 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440337 4.090199 6.840833 4.147682 4.709699 22 C 6.648722 7.243269 1.373378 8.011593 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603357 4.080353 7.279763 5.198591 4.728403 26 C 9.106822 9.076654 2.508191 10.473583 10.449519 27 C 8.053811 7.461037 2.478592 9.350840 8.835713 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370132 8.619754 3.758572 10.646891 9.980086 30 C 10.414480 9.856386 4.267149 11.731815 11.230968 31 C 11.754082 11.065236 5.695662 13.054477 12.426881 32 H 2.755095 3.857358 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909061 4.160999 4.714475 4.188936 5.155750 35 H 4.550473 3.809570 4.075328 5.572143 4.968434 36 H 3.361567 2.986909 5.339844 4.148440 3.837467 37 H 4.552376 4.617140 4.323429 5.521536 5.573071 38 H 3.982393 2.865928 4.858596 5.029570 4.178410 39 H 3.355177 1.084343 6.524454 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590971 7.110530 3.981132 5.089866 43 H 7.567554 8.279116 2.219712 8.922193 9.548596 44 H 5.484117 4.605312 7.995026 5.958819 5.139724 45 H 9.245920 9.484274 2.740924 10.618171 10.833802 46 H 7.275055 6.488341 2.666107 8.525867 7.851137 47 H 11.234538 11.094397 4.655269 12.600878 12.476674 48 H 9.697470 8.689218 4.628206 10.915637 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860896 2.536322 9.745508 0.000000 25 C 2.089868 7.649847 5.229773 8.000699 0.000000 26 C 8.956958 3.029839 11.059243 1.403627 9.169885 27 C 7.984191 3.768228 9.670128 1.403630 7.769359 28 C 10.004146 4.411477 12.148411 2.425153 10.005270 29 C 9.140153 4.951300 10.892671 2.426028 8.733971 30 C 10.089565 5.212499 12.076068 2.799649 9.809669 31 C 11.324983 6.617336 13.335414 4.228188 10.895629 32 H 4.797987 4.233724 4.857398 5.688929 5.924692 33 H 3.247191 3.775445 6.101289 4.632130 3.889984 34 H 2.645731 4.498238 5.139480 5.982685 4.132621 35 H 6.304940 4.871673 5.719044 4.864293 6.452189 36 H 5.961843 5.803169 4.322754 6.375341 6.415583 37 H 6.876250 4.697685 5.948856 5.370269 7.496910 38 H 3.670968 5.579711 5.075817 5.536904 3.128997 39 H 4.553991 7.206646 3.374994 7.310132 4.102681 40 H 4.638241 8.531008 2.164101 9.965666 5.933370 41 H 5.519554 9.390195 2.146743 9.746189 5.203552 42 H 1.080768 6.923084 4.803489 8.248569 3.149764 43 H 7.584809 1.081203 9.808187 2.945841 8.443526 44 H 3.135220 8.478628 5.778383 8.579163 1.081219 45 H 9.135717 2.738511 11.322701 2.164574 9.573122 46 H 7.326301 4.029114 8.748942 2.148171 7.002278 47 H 10.886903 5.076504 13.148642 3.409850 10.947491 48 H 9.442626 5.892870 11.027641 3.411086 8.807664 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732452 4.912435 6.826552 6.151743 7.009377 34 H 7.025613 6.429292 8.245542 7.742208 8.564272 35 H 6.188027 4.660942 7.125907 5.841592 6.979960 36 H 7.661228 6.340456 8.715632 7.574511 8.680481 37 H 6.510337 5.573598 7.606839 6.817859 7.743625 38 H 6.875144 5.164569 7.722432 6.240672 7.449117 39 H 8.704200 6.881848 9.575608 7.946617 9.241728 40 H 11.150181 10.190962 12.375727 11.515059 12.545949 41 H 11.133138 9.364075 12.047990 10.426532 11.729439 42 H 9.279981 8.532206 10.409080 9.746098 10.623543 43 H 2.927463 4.311188 4.259348 5.312267 5.292575 44 H 9.751026 8.197472 10.478129 9.043610 10.156573 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324297 3.300744 0.000000 34 H 9.927249 2.577938 1.778457 0.000000 35 H 8.219198 3.061658 4.289978 4.727908 0.000000 36 H 9.955387 2.501116 4.743215 4.519876 1.775655 37 H 9.049459 2.483797 4.906069 4.855773 1.774296 38 H 8.614360 4.033245 2.566968 3.473979 3.487209 39 H 10.381480 4.310801 4.507703 4.621127 3.491363 40 H 13.895606 4.521077 6.125969 4.662368 6.452103 41 H 12.859543 5.808989 6.569867 6.159167 5.525981 42 H 11.906772 4.727140 3.640896 2.544183 6.712131 43 H 6.626584 5.172264 4.590866 5.263719 5.934395 44 H 11.148223 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842579 5.943789 7.048332 6.647910 46 H 4.597579 5.563238 4.414492 5.917154 3.817555 47 H 2.673750 8.957177 7.721308 9.091379 8.142043 48 H 2.673390 8.041722 6.638565 8.268440 6.066481 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134725 4.672884 2.394302 0.000000 40 H 4.960397 6.180211 6.006812 4.954214 0.000000 41 H 4.505682 6.274824 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496619 5.224579 4.234972 43 H 6.849164 5.674817 6.556680 8.261329 9.376359 44 H 7.091787 8.242652 3.647722 4.459281 6.724880 45 H 7.970244 6.712393 7.409673 9.223323 11.207297 46 H 5.513810 4.974192 4.243831 5.854384 9.416662 47 H 9.700532 8.515488 8.757887 10.637972 13.290569 48 H 7.822005 7.237374 6.325758 7.910758 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433086 7.587721 0.000000 44 H 5.408659 4.166922 9.274827 0.000000 45 H 11.589756 9.338262 2.281059 10.236629 0.000000 46 H 8.334831 7.936927 4.777699 7.401869 4.298911 47 H 13.105126 11.247251 4.716004 11.429513 2.459396 48 H 10.352028 10.137632 6.332121 8.997004 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357255175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814685934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2379 138. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001269 -0.000001709 -0.000001551 2 9 0.000000878 -0.000001250 0.000001168 3 9 -0.000000558 0.000000888 0.000002755 4 8 -0.000000544 0.000000700 0.000000538 5 7 0.000000407 -0.000000691 0.000002500 6 7 -0.000000054 -0.000000220 -0.000001465 7 7 -0.000000045 0.000000369 0.000002416 8 7 0.000000417 -0.000000644 0.000004064 9 7 -0.000000871 0.000001219 -0.000003421 10 6 0.000000114 -0.000000004 0.000000605 11 6 0.000000269 -0.000000239 -0.000000582 12 6 0.000000628 -0.000000877 0.000001211 13 6 -0.000000051 0.000000327 0.000001138 14 6 -0.000000365 0.000000566 -0.000001259 15 6 0.000000420 -0.000000604 -0.000001076 16 6 0.000000066 -0.000000406 0.000001429 17 6 -0.000000971 0.000001139 0.000001297 18 6 0.000000600 -0.000000682 -0.000001859 19 6 0.000000016 -0.000000187 0.000001796 20 6 -0.000001035 0.000001316 0.000002125 21 6 0.000000288 -0.000000633 0.000003154 22 6 0.000001106 -0.000001615 -0.000001775 23 6 -0.000000549 0.000000693 0.000002150 24 6 0.000000306 -0.000000270 -0.000002239 25 6 -0.000000397 0.000000218 0.000003942 26 6 0.000000681 -0.000000740 -0.000002800 27 6 -0.000000370 0.000000613 -0.000002028 28 6 0.000000316 -0.000000335 -0.000003200 29 6 -0.000000567 0.000000967 -0.000002203 30 6 -0.000000334 0.000000506 -0.000002870 31 6 -0.000000619 0.000000924 -0.000003157 32 1 0.000000533 -0.000000730 -0.000000581 33 1 0.000000561 -0.000000791 0.000000889 34 1 0.000000914 -0.000001366 0.000001132 35 1 -0.000000755 0.000001077 -0.000001319 36 1 -0.000000595 0.000000838 -0.000000902 37 1 -0.000000228 0.000000378 -0.000002106 38 1 -0.000000648 0.000000867 0.000001334 39 1 -0.000001154 0.000001631 0.000001376 40 1 0.000000485 -0.000000702 0.000002028 41 1 -0.000001464 0.000002013 0.000002325 42 1 0.000001051 -0.000001564 0.000003122 43 1 0.000001600 -0.000002111 -0.000002227 44 1 -0.000000566 0.000000691 0.000004274 45 1 0.000001070 -0.000001426 -0.000003054 46 1 -0.000000673 0.000000934 -0.000001469 47 1 0.000000580 -0.000000721 -0.000003616 48 1 -0.000001162 0.000001640 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004274 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000055 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -3.82D-11 DEPred=-2.69D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.78618907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53365 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 -0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85326 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34106 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 -0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01153 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.965491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632328 2.627224 2 9 0 -3.562725 -1.019418 1.751013 3 9 0 -6.953490 -0.906476 -1.481430 4 8 0 -0.769914 0.276167 -1.203092 5 7 0 -2.139485 1.986225 0.764352 6 7 0 1.556505 -1.068157 0.257566 7 7 0 -1.855747 2.696833 -0.348890 8 7 0 -3.727079 3.486179 0.631636 9 7 0 8.614151 0.926767 -1.746340 10 6 0 -1.497961 -0.215942 -0.101450 11 6 0 -0.872964 -1.582232 0.305330 12 6 0 -1.382494 0.793799 1.068574 13 6 0 -2.971770 -0.418652 -0.466350 14 6 0 -0.802231 -2.535988 -0.888558 15 6 0 0.489487 -1.405510 0.914394 16 6 0 -3.934364 -0.804125 0.467448 17 6 0 -3.417741 -0.207595 -1.772132 18 6 0 2.656141 -0.963899 1.077845 19 6 0 -5.274460 -0.974738 0.158325 20 6 0 -4.752242 -0.367587 -2.134358 21 6 0 -3.261694 2.458866 1.325478 22 6 0 2.412128 -1.233147 2.402280 23 6 0 -5.660236 -0.748771 -1.156433 24 6 0 3.943321 -0.572075 0.491426 25 6 0 -2.836627 3.584769 -0.383092 26 6 0 5.139772 -0.644704 1.221768 27 6 0 3.983349 -0.109783 -0.833286 28 6 0 6.342751 -0.258752 0.652455 29 6 0 5.180931 0.277327 -1.414473 30 6 0 6.368280 0.205786 -0.671563 31 6 0 7.606058 0.602974 -1.263907 32 1 0 -1.530791 -2.008688 1.069479 33 1 0 -0.332084 1.063945 1.199531 34 1 0 -1.766386 0.383433 2.001146 35 1 0 -0.133943 -2.135015 -1.652030 36 1 0 -1.794032 -2.674774 -1.326894 37 1 0 -0.424266 -3.510944 -0.570060 38 1 0 -0.985782 1.225751 -1.277526 39 1 0 -2.686380 0.084311 -2.517587 40 1 0 -5.988678 -1.270823 0.917914 41 1 0 -5.088614 -0.201793 -3.152071 42 1 0 -3.687899 2.035985 2.224133 43 1 0 3.095441 -1.208763 3.239830 44 1 0 -2.900968 4.328230 -1.165498 45 1 0 5.137313 -1.016630 2.241322 46 1 0 3.057982 -0.056643 -1.396733 47 1 0 7.264297 -0.319276 1.222373 48 1 0 5.204673 0.636701 -2.438312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455020 0.000000 3 F 8.771412 4.686015 0.000000 4 O 4.545397 4.266740 6.301803 0.000000 5 N 4.998320 3.468862 6.048627 2.944632 0.000000 6 N 2.562168 5.332848 8.687362 3.058260 4.821454 7 N 5.869568 4.597161 6.344562 2.787170 1.350844 8 N 7.094638 4.645473 5.845527 4.734472 2.188133 9 N 9.345175 12.817778 15.677449 9.422265 11.093544 10 C 3.815695 2.887983 5.669565 1.409197 2.451675 11 C 2.840250 3.105088 6.373535 2.395747 3.814271 12 C 3.593690 2.916656 6.358416 2.409079 1.444807 13 C 4.998472 2.372098 4.137928 2.423578 2.826793 14 C 3.952765 4.109458 6.390993 2.829875 4.997076 15 C 1.749151 4.155649 7.834980 2.982931 4.293935 16 C 5.235168 1.353516 3.594958 3.737843 3.331035 17 C 6.233376 3.618374 3.615863 2.751148 3.588946 18 C 2.536710 6.255439 9.944756 4.298638 5.639108 19 C 6.554961 2.338523 2.347892 4.869205 4.354611 20 C 7.394580 4.115331 2.358433 4.140122 4.557351 21 C 5.884134 3.517124 5.730062 4.167350 1.340747 22 C 1.712500 6.014041 10.144196 5.040053 5.810710 23 C 7.506176 3.595282 1.342758 4.996791 4.854411 24 C 3.975697 7.624132 11.079010 5.079911 6.604538 25 C 7.016457 5.126418 6.190814 3.986295 2.087576 26 C 4.702663 8.726624 12.394466 6.453863 7.753619 27 C 4.966885 8.028030 10.984956 4.783223 6.665943 28 C 6.077046 9.995194 13.481952 7.370156 8.775009 29 C 6.285578 9.389003 12.192213 5.954599 7.826628 30 C 6.759461 10.295380 13.392631 7.158302 8.809874 31 C 8.183992 11.681764 14.639200 8.382566 10.050017 32 H 2.797392 2.360487 6.093248 3.311205 4.052523 33 H 3.241197 3.883500 7.410339 2.566103 2.075254 34 H 3.293680 2.292900 6.379518 3.357321 2.058593 35 H 4.400856 4.958004 6.931424 2.533733 5.181285 36 H 4.822382 3.916885 5.456259 3.126051 5.120308 37 H 3.893482 4.630875 7.088343 3.855180 5.911133 38 H 5.144964 4.566559 6.340465 0.976652 2.465485 39 H 6.427107 4.495236 4.501500 2.331855 3.832427 40 H 6.973159 2.577307 2.611602 5.841861 5.044624 41 H 8.347282 5.199720 2.601034 4.762157 5.368720 42 H 5.781105 3.094350 5.749204 4.832956 2.128620 43 H 2.449355 6.825218 11.106875 6.073347 6.613652 44 H 7.958064 6.127095 6.627585 4.578429 3.128764 45 H 4.435178 8.713843 12.651424 6.959213 8.009393 46 H 4.893491 7.393849 10.047833 3.847213 5.988094 47 H 6.780616 10.862507 14.484503 8.413441 9.693103 48 H 7.109495 9.856999 12.293004 6.111583 8.124957 6 7 8 9 10 6 N 0.000000 7 N 5.117265 0.000000 8 N 6.985568 2.255301 0.000000 9 N 7.603008 10.710031 12.826197 0.000000 10 C 3.191383 2.945080 4.383159 10.308553 0.000000 11 C 2.483722 4.438949 5.825911 10.025456 1.556548 12 C 3.572440 2.419652 3.596791 10.386257 1.549796 13 C 4.631542 3.311428 4.125987 11.733801 1.531782 14 C 3.005289 5.365031 6.865291 10.069494 2.546800 15 C 1.297597 4.891342 6.464364 8.861670 2.529222 16 C 5.501218 4.152562 4.298445 12.859318 2.570148 17 C 5.440897 3.591817 4.417890 12.085275 2.544956 18 C 1.375836 5.982780 7.794087 6.859193 4.382549 19 C 6.832325 5.042351 4.745333 14.146979 3.860725 20 C 6.783243 4.579110 4.853163 13.434522 3.840059 21 C 6.065918 2.199278 1.324149 12.362002 3.507346 22 C 2.314976 6.420938 7.943367 7.767971 4.753122 23 C 7.360894 5.196004 4.986891 14.384490 4.326827 24 C 2.449016 6.709775 8.678947 5.391733 5.485060 25 C 6.431156 1.323528 1.353623 11.834008 4.039400 26 C 3.734809 7.910128 9.799668 4.832235 6.781906 27 C 2.828076 6.496674 8.632939 4.832435 5.530969 28 C 4.870239 8.772317 10.743669 3.509833 7.876990 29 C 4.212186 7.516935 9.686895 3.509830 6.824584 30 C 5.063535 8.599072 10.694651 2.592084 7.898141 31 C 6.457914 9.733820 11.846770 1.163544 9.214396 32 H 3.327942 4.925373 5.933713 10.930032 2.141516 33 H 2.999987 2.717623 4.209003 9.419772 2.165625 34 H 4.023529 3.298860 3.917513 11.049634 2.202775 35 H 2.764481 5.292404 7.051494 9.268902 2.819163 36 H 4.039534 5.460262 6.747580 11.021675 2.763190 37 H 3.252019 6.374523 7.830221 10.137549 3.497063 38 H 3.752565 1.945067 4.033502 9.616023 1.929756 39 H 5.199205 3.495493 4.751143 11.358105 2.709282 40 H 7.576736 5.867556 5.275021 15.005675 4.724237 41 H 7.518898 5.168297 5.456313 13.820836 4.711611 42 H 6.403660 3.227065 2.154215 12.974416 3.908368 43 H 3.358868 7.255815 8.682853 7.738123 5.766211 44 H 7.142490 2.102567 2.149697 12.021035 4.873410 45 H 4.093914 8.330780 10.071932 5.636191 7.082129 46 H 2.452407 5.729253 7.918517 5.653347 4.739172 47 H 5.837000 9.733498 11.646493 3.491130 8.862300 48 H 4.845970 7.645871 9.865105 3.491061 7.149351 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905708 3.060763 0.000000 15 C 1.502818 2.892238 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827317 4.486856 17 C 3.561091 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404561 5.861331 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851217 5.829262 20 C 4.740912 4.791951 2.440275 4.675101 6.152065 21 C 4.803874 2.523854 3.402178 5.991617 5.401273 22 C 3.912913 4.504047 6.154575 4.781121 2.437224 23 C 5.074386 5.062535 2.795183 5.183254 6.522172 24 C 4.924596 5.528382 6.982790 5.318042 3.578056 25 C 5.570260 3.465740 4.006567 6.469770 6.135910 26 C 6.154008 6.680772 8.288423 6.583148 4.722124 27 C 5.200801 5.764183 6.971637 5.365753 4.115868 28 C 7.344293 7.807716 9.382835 7.655801 5.970291 29 C 6.562418 7.036392 8.237103 6.632462 5.501383 30 C 7.522429 7.965446 9.363149 7.679885 6.298551 31 C 8.895585 9.288216 10.656935 8.982944 7.708735 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845066 1.092469 3.455603 4.188159 2.618108 34 H 2.745512 1.088790 2.860914 4.219361 3.077387 35 H 2.164019 4.187901 3.522073 1.090998 2.739959 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733386 38 H 3.225357 2.418294 2.703001 3.786247 3.728869 39 H 3.746293 3.881243 2.131196 3.615207 4.907565 40 H 5.161663 5.049980 3.426969 5.635887 6.479566 41 H 5.624139 5.704418 3.426537 5.380059 7.007160 42 H 4.969624 2.862383 3.711709 6.238499 5.568650 43 H 4.949647 5.364374 7.153397 5.830692 3.498193 44 H 6.419478 4.448488 4.798615 7.183236 6.978317 45 H 6.339669 6.867377 8.570081 6.883515 4.849150 46 H 4.547172 5.149642 6.111838 4.615911 3.709167 47 H 8.285593 8.719495 10.374909 8.627788 6.868247 48 H 7.027724 7.464161 8.476828 6.967825 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620639 6.751770 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762044 1.392013 8.096788 2.428527 0.000000 21 C 3.440321 4.090177 6.840863 4.147663 4.709674 22 C 6.648729 7.243262 1.373378 8.011601 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709849 1.467735 9.232583 9.085669 25 C 4.603350 4.080337 7.279781 5.198583 4.728386 26 C 9.106830 9.076648 2.508192 10.473589 10.449513 27 C 8.053831 7.461041 2.478592 9.350854 8.835712 28 C 10.293238 10.057258 3.777471 11.649738 11.440151 29 C 9.370153 8.619758 3.758572 10.646905 9.980084 30 C 10.414496 9.856385 4.267150 11.731826 11.230963 31 C 11.754099 11.065236 5.695663 13.054489 12.426876 32 H 2.755099 3.857366 4.315328 3.989275 4.830686 33 H 4.123354 4.468654 3.613371 5.446781 5.718557 34 H 2.909064 4.161000 4.714502 4.188938 5.155750 35 H 4.550456 3.809554 4.075327 5.572123 4.968414 36 H 3.361548 2.986911 5.339841 4.148419 3.837462 37 H 4.552370 4.617140 4.323416 5.521528 5.573069 38 H 3.982394 2.865927 4.858594 5.029570 4.178409 39 H 3.355178 1.084344 6.524447 3.870433 2.149154 40 H 2.154283 3.869952 8.651744 1.083858 3.414817 41 H 3.846559 2.167045 8.857439 3.404513 1.084608 42 H 3.348569 4.590945 7.110564 3.981104 5.089836 43 H 7.567561 8.279109 2.219712 8.922202 9.548592 44 H 5.484112 4.605298 7.995040 5.958812 5.139708 45 H 9.245924 9.484266 2.740926 10.618176 10.833796 46 H 7.275080 6.488351 2.666107 8.525884 7.851139 47 H 11.234545 11.094389 4.655270 12.600884 12.476666 48 H 9.697495 8.689226 4.628206 10.915654 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854394 0.000000 23 C 4.711881 8.835278 0.000000 24 C 7.860947 2.536323 9.745510 0.000000 25 C 2.089868 7.649839 5.229761 8.000739 0.000000 26 C 8.956982 3.029838 11.059243 1.403628 9.169894 27 C 7.984288 3.768232 9.670133 1.403630 7.769457 28 C 10.004188 4.411478 12.148412 2.425153 10.005298 29 C 9.140261 4.951304 10.892676 2.426029 8.734081 30 C 10.089645 5.212502 12.076070 2.799650 9.809742 31 C 11.325073 6.617340 13.335416 4.228189 10.895715 32 H 4.797979 4.233726 4.857406 5.688929 5.924688 33 H 3.247196 3.775439 6.101288 4.632177 3.889984 34 H 2.645732 4.498246 5.139481 5.982726 4.132621 35 H 6.304928 4.871681 5.719022 4.864284 6.452180 36 H 5.961825 5.803173 4.322739 6.375331 6.415578 37 H 6.876241 4.697690 5.948850 5.370243 7.496905 38 H 3.670964 5.579691 5.075817 5.536915 3.128994 39 H 4.553970 7.206634 3.374994 7.310126 4.102664 40 H 4.638225 8.531020 2.164101 9.965678 5.933365 41 H 5.519528 9.390189 2.146743 9.746180 5.203532 42 H 1.080768 6.923099 4.803458 8.248622 3.149764 43 H 7.584814 1.081203 9.808191 2.945844 8.443514 44 H 3.135220 8.478617 5.778372 8.579200 1.081218 45 H 9.135708 2.738507 11.322701 2.164575 9.573095 46 H 7.326426 4.029118 8.748949 2.148171 7.002411 47 H 10.886928 5.076504 13.148641 3.409850 10.947500 48 H 9.442762 5.892875 11.027647 3.411087 8.807811 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810291 6.134501 8.076439 7.512863 8.386325 33 H 5.732468 4.912529 6.826584 6.151839 7.009444 34 H 7.025633 6.429364 8.245573 7.742282 8.564328 35 H 6.188037 4.660901 7.125909 5.841550 6.979940 36 H 7.661234 6.340423 8.715631 7.574476 8.680462 37 H 6.510338 5.573531 7.606827 6.817790 7.743582 38 H 6.875135 5.164617 7.722433 6.240723 7.449144 39 H 8.704189 6.881848 9.575598 7.946616 9.241722 40 H 11.150191 10.190979 12.375739 11.515076 12.545964 41 H 11.133128 9.364067 12.047978 10.426523 11.729427 42 H 9.280011 8.532302 10.409128 9.746204 10.623625 43 H 2.927461 4.311196 4.259349 5.312276 5.292582 44 H 9.751031 8.197569 10.478153 9.043721 10.156646 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324369 3.300741 0.000000 34 H 9.927310 2.577936 1.778456 0.000000 35 H 8.219175 3.061659 4.289988 4.727911 0.000000 36 H 9.955365 2.501114 4.743220 4.519872 1.775655 37 H 9.049411 2.483799 4.906074 4.855776 1.774296 38 H 8.614393 4.033245 2.566965 3.473979 3.487209 39 H 10.381474 4.310809 4.507700 4.621127 3.491351 40 H 13.895622 4.521081 6.125970 4.662371 6.452082 41 H 12.859530 5.808998 6.569864 6.159167 5.525961 42 H 11.906864 4.727126 3.640902 2.544183 6.712115 43 H 6.626591 5.172266 4.590855 5.263724 5.934404 44 H 11.148310 6.857772 4.779966 5.184239 7.047458 45 H 4.583062 6.842588 5.943772 7.048328 6.647940 46 H 4.597579 5.563229 4.414618 5.917244 3.817484 47 H 2.673749 8.957180 7.721323 9.091399 8.142055 48 H 2.673390 8.041714 6.638683 8.268530 6.066421 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822041 0.000000 39 H 3.134738 4.672888 2.394299 0.000000 40 H 4.960373 6.180202 6.006813 4.954214 0.000000 41 H 4.505682 6.274823 4.731282 2.501031 4.303222 42 H 6.195787 7.016212 4.496613 5.224556 4.234947 43 H 6.849168 5.674825 6.556656 8.261316 9.376373 44 H 7.091785 8.242647 3.647720 4.459265 6.724876 45 H 7.970267 6.712424 7.409646 9.223311 11.207306 46 H 5.513758 4.974096 4.243910 5.854390 9.416681 47 H 9.700540 8.515490 8.757877 10.637959 13.290579 48 H 7.821955 7.237283 6.325831 7.910761 11.840355 41 42 43 44 45 41 H 0.000000 42 H 5.989426 0.000000 43 H 10.433080 7.587736 0.000000 44 H 5.408640 4.166922 9.274811 0.000000 45 H 11.589747 9.338261 2.281047 10.236596 0.000000 46 H 8.334825 7.937044 4.777709 7.402004 4.298911 47 H 13.105113 11.247283 4.716003 11.429517 2.459395 48 H 10.352018 10.137762 6.332132 8.997158 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352881067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810311198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2984 210. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001117 -0.000001805 -0.000001591 2 9 0.000000695 -0.000001190 0.000000798 3 9 -0.000000932 0.000000834 0.000002673 4 8 -0.000000534 0.000000746 0.000000306 5 7 0.000000281 -0.000000709 0.000002430 6 7 0.000000513 0.000000022 -0.000001341 7 7 -0.000000277 0.000000055 0.000002845 8 7 0.000000393 -0.000000181 0.000003802 9 7 -0.000000846 0.000001268 -0.000003451 10 6 -0.000000061 -0.000000181 0.000000884 11 6 0.000000060 0.000000101 -0.000000658 12 6 0.000000585 -0.000000522 0.000001214 13 6 -0.000000369 0.000000270 0.000000831 14 6 -0.000000387 0.000000346 -0.000001314 15 6 0.000000540 -0.000000727 -0.000000734 16 6 0.000000309 -0.000000451 0.000001715 17 6 -0.000000746 0.000001080 0.000001639 18 6 0.000000181 -0.000000902 -0.000001978 19 6 0.000000212 -0.000000183 0.000001991 20 6 -0.000001123 0.000001323 0.000002018 21 6 0.000001111 -0.000001265 0.000003144 22 6 0.000001288 -0.000001505 -0.000001951 23 6 -0.000000222 0.000000794 0.000002128 24 6 0.000000294 -0.000000266 -0.000002176 25 6 -0.000000571 0.000000361 0.000003900 26 6 0.000000788 -0.000000747 -0.000002870 27 6 -0.000000423 0.000000681 -0.000002118 28 6 0.000000168 -0.000000453 -0.000003021 29 6 -0.000000654 0.000000948 -0.000002119 30 6 -0.000000247 0.000000580 -0.000002989 31 6 -0.000000724 0.000000866 -0.000003091 32 1 0.000000590 -0.000000730 -0.000000564 33 1 0.000000524 -0.000000759 0.000000932 34 1 0.000000911 -0.000001458 0.000001041 35 1 -0.000000696 0.000001135 -0.000001328 36 1 -0.000000577 0.000000853 -0.000000886 37 1 -0.000000232 0.000000366 -0.000002093 38 1 -0.000000582 0.000000885 0.000001317 39 1 -0.000001145 0.000001598 0.000001398 40 1 0.000000444 -0.000000706 0.000002056 41 1 -0.000001503 0.000002011 0.000002268 42 1 0.000000947 -0.000001446 0.000003146 43 1 0.000001598 -0.000002081 -0.000002283 44 1 -0.000000577 0.000000703 0.000004260 45 1 0.000001058 -0.000001473 -0.000003061 46 1 -0.000000592 0.000000963 -0.000001452 47 1 0.000000605 -0.000000750 -0.000003598 48 1 -0.000001191 0.000001700 -0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004260 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000078 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -1.46D-11 DEPred=-1.97D-11 R= 7.40D-01 Trust test= 7.40D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.12665731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39736 0.60264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53365 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.870466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632359 2.627220 2 9 0 -3.562719 -1.019402 1.751022 3 9 0 -6.953501 -0.906465 -1.481403 4 8 0 -0.769917 0.276142 -1.203111 5 7 0 -2.139464 1.986225 0.764329 6 7 0 1.556499 -1.068162 0.257567 7 7 0 -1.855730 2.696820 -0.348922 8 7 0 -3.727039 3.486199 0.631620 9 7 0 8.614134 0.926824 -1.746317 10 6 0 -1.497960 -0.215954 -0.101460 11 6 0 -0.872968 -1.582244 0.305329 12 6 0 -1.382480 0.793795 1.068556 13 6 0 -2.971772 -0.418659 -0.466350 14 6 0 -0.802239 -2.536008 -0.888554 15 6 0 0.489483 -1.405524 0.914393 16 6 0 -3.934363 -0.804117 0.467457 17 6 0 -3.417749 -0.207611 -1.772132 18 6 0 2.656135 -0.963911 1.077845 19 6 0 -5.274463 -0.974724 0.158343 20 6 0 -4.752254 -0.367597 -2.134348 21 6 0 -3.261659 2.458886 1.325465 22 6 0 2.412126 -1.233174 2.402278 23 6 0 -5.660245 -0.748766 -1.156415 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836599 3.584769 -0.383119 26 6 0 5.139769 -0.644734 1.221761 27 6 0 3.983335 -0.109740 -0.833268 28 6 0 6.342746 -0.258768 0.652454 29 6 0 5.180915 0.277384 -1.414450 30 6 0 6.368268 0.205814 -0.671549 31 6 0 7.606044 0.603017 -1.263888 32 1 0 -1.530798 -2.008692 1.069480 33 1 0 -0.332068 1.063935 1.199506 34 1 0 -1.766372 0.383438 2.001132 35 1 0 -0.133946 -2.135044 -1.652025 36 1 0 -1.794040 -2.674789 -1.326891 37 1 0 -0.424282 -3.510964 -0.570048 38 1 0 -0.985780 1.225726 -1.277550 39 1 0 -2.686390 0.084284 -2.517593 40 1 0 -5.988678 -1.270798 0.917939 41 1 0 -5.088630 -0.201811 -3.152061 42 1 0 -3.687859 2.036020 2.224129 43 1 0 3.095440 -1.208794 3.239827 44 1 0 -2.900939 4.328224 -1.165531 45 1 0 5.137314 -1.016696 2.241303 46 1 0 3.057965 -0.056579 -1.396708 47 1 0 7.264296 -0.319315 1.222364 48 1 0 5.204652 0.636792 -2.438277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545412 4.266741 6.301803 0.000000 5 N 4.998337 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687362 3.058258 4.821435 7 N 5.869587 4.597161 6.344561 2.787169 1.350844 8 N 7.094652 4.645482 5.845547 4.734477 2.188133 9 N 9.345174 12.817759 15.677449 9.422255 11.093492 10 C 3.815704 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593706 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255429 9.944755 4.298642 5.639093 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140122 4.557354 21 C 5.884147 3.517133 5.730078 4.167354 1.340747 22 C 1.712500 6.014034 10.144194 5.040065 5.810712 23 C 7.506175 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624120 11.079010 5.079910 6.604511 25 C 7.016475 5.126422 6.190824 3.986298 2.087577 26 C 4.702662 8.726614 12.394466 6.453868 7.753607 27 C 4.966884 8.028012 10.984955 4.783210 6.665887 28 C 6.077046 9.995182 13.481953 7.370158 8.774987 29 C 6.285577 9.388983 12.192212 5.954584 7.826568 30 C 6.759460 10.295363 13.392631 7.158295 8.809830 31 C 8.183991 11.681746 14.639201 8.382557 10.049968 32 H 2.797389 2.360487 6.093244 3.311205 4.052524 33 H 3.241217 3.883500 7.410339 2.566106 2.075254 34 H 3.293691 2.292898 6.379515 3.357321 2.058593 35 H 4.400847 4.958011 6.931440 2.533732 5.181286 36 H 4.822376 3.916897 5.456270 3.126043 5.120310 37 H 3.893468 4.630878 7.088349 3.855179 5.911133 38 H 5.144982 4.566560 6.340465 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832430 40 H 6.973154 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781115 3.094365 5.749226 4.832963 2.128620 43 H 2.449356 6.825210 11.106873 6.073361 6.613656 44 H 7.958083 6.127099 6.627594 4.578431 3.128764 45 H 4.435178 8.713838 12.651423 6.959224 8.009400 46 H 4.893490 7.393827 10.047832 3.847189 5.988021 47 H 6.780615 10.862497 14.484504 8.413446 9.693091 48 H 7.109494 9.856977 12.293003 6.111561 8.124881 6 7 8 9 10 6 N 0.000000 7 N 5.117248 0.000000 8 N 6.985549 2.255301 0.000000 9 N 7.603008 10.709979 12.826127 0.000000 10 C 3.191376 2.945079 4.383165 10.308538 0.000000 11 C 2.483722 4.438947 5.825916 10.025457 1.556547 12 C 3.572420 2.419652 3.596791 10.386217 1.549796 13 C 4.631539 3.311427 4.126001 11.733792 1.531782 14 C 3.005297 5.365029 6.865301 10.069511 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298459 12.859306 2.570149 17 C 5.440898 3.591817 4.417908 12.085273 2.544956 18 C 1.375836 5.982771 7.794069 6.859192 4.382546 19 C 6.832322 5.042350 4.745350 14.146970 3.860726 20 C 6.783245 4.579110 4.853183 13.434524 3.840059 21 C 6.065898 2.199278 1.324149 12.361938 3.507352 22 C 2.314976 6.420946 7.943365 7.767969 4.753127 23 C 7.360893 5.196003 4.986911 14.384488 4.326827 24 C 2.449016 6.709752 8.678914 5.391732 5.485052 25 C 6.431139 1.323528 1.353623 11.833946 4.039403 26 C 3.734808 7.910122 9.799651 4.832235 6.781904 27 C 2.828078 6.496618 8.632876 4.832435 5.530951 28 C 4.870238 8.772301 10.743639 3.509834 7.876985 29 C 4.212188 7.516874 9.686823 3.509829 6.824566 30 C 5.063535 8.599031 10.694596 2.592083 7.898128 31 C 6.457914 9.733772 11.846706 1.163544 9.214382 32 H 3.327943 4.925373 5.933720 10.930033 2.141516 33 H 2.999962 2.717626 4.209001 9.419724 2.165626 34 H 4.023510 3.298860 3.917513 11.049595 2.202773 35 H 2.764486 5.292403 7.051505 9.268917 2.819165 36 H 4.039538 5.460258 6.747594 11.021689 2.763189 37 H 3.252033 6.374522 7.830230 10.137580 3.497063 38 H 3.752558 1.945066 4.033506 9.615999 1.929756 39 H 5.199207 3.495494 4.751160 11.358107 2.709281 40 H 7.576731 5.867555 5.275037 15.005664 4.724238 41 H 7.518901 5.168297 5.456335 13.820843 4.711611 42 H 6.403640 3.227065 2.154215 12.974352 3.908377 43 H 3.358867 7.255827 8.682852 7.738118 5.766216 44 H 7.142474 2.102567 2.149697 12.020971 4.873412 45 H 4.093910 8.330794 10.071936 5.636192 7.082132 46 H 2.452412 5.729175 7.918438 5.653347 4.739147 47 H 5.836998 9.733492 11.646474 3.491130 8.862298 48 H 4.845973 7.645790 9.865013 3.491060 7.149328 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060767 0.000000 15 C 1.502818 2.892234 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486854 17 C 3.561091 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404547 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791952 2.440275 4.675107 6.152066 21 C 4.803879 2.523855 3.402190 5.991626 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528359 6.982785 5.318050 3.578056 25 C 5.570262 3.465740 4.006574 6.469775 6.135909 26 C 6.154006 6.680761 8.288422 6.583146 4.722123 27 C 5.200803 5.764137 6.971627 5.365776 4.115869 28 C 7.344292 7.807698 9.382832 7.655804 5.970289 29 C 6.562420 7.036345 8.237092 6.632486 5.501385 30 C 7.522429 7.965411 9.363142 7.679899 6.298551 31 C 8.895586 9.288178 10.656926 8.982960 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745510 1.088790 2.860912 4.219360 3.077380 35 H 2.164019 4.187899 3.522082 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786245 3.728873 39 H 3.746291 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635896 6.479563 41 H 5.624140 5.704419 3.426537 5.380065 7.007162 42 H 4.969631 2.862384 3.711725 6.238512 5.568646 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419479 4.448488 4.798621 7.183239 6.978317 45 H 6.339664 6.867382 8.570083 6.883502 4.849146 46 H 4.547177 5.149583 6.111824 4.615946 3.709170 47 H 8.285590 8.719484 10.374908 8.627785 6.868245 48 H 7.027728 7.464103 8.476814 6.967857 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751772 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440334 4.090192 6.840844 4.147677 4.709691 22 C 6.648725 7.243267 1.373378 8.011597 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881130 7.709850 1.467735 9.232577 9.085671 25 C 4.603356 4.080347 7.279769 5.198590 4.728396 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053818 7.461038 2.478592 9.350846 8.835712 28 C 10.293231 10.057261 3.777471 11.649733 11.440154 29 C 9.370140 8.619755 3.758572 10.646896 9.980085 30 C 10.414485 9.856385 4.267150 11.731819 11.230965 31 C 11.754088 11.065235 5.695662 13.054480 12.426878 32 H 2.755097 3.857361 4.315327 3.989272 4.830682 33 H 4.123354 4.468656 3.613353 5.446781 5.718559 34 H 2.909061 4.160998 4.714486 4.188935 5.155749 35 H 4.550466 3.809565 4.075327 5.572136 4.968428 36 H 3.361559 2.986911 5.339842 4.148432 3.837467 37 H 4.552374 4.617141 4.323424 5.521533 5.573072 38 H 3.982394 2.865927 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857443 3.404513 1.084608 42 H 3.348588 4.590962 7.110543 3.981125 5.089856 43 H 7.567558 8.279114 2.219712 8.922197 9.548595 44 H 5.484117 4.605306 7.995030 5.958818 5.139718 45 H 9.245921 9.484270 2.740925 10.618173 10.833799 46 H 7.275065 6.488345 2.666107 8.525874 7.851137 47 H 11.234540 11.094393 4.655269 12.600880 12.476671 48 H 9.697479 8.689221 4.628207 10.915643 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711897 8.835276 0.000000 24 C 7.860914 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229769 8.000712 0.000000 26 C 8.956964 3.029838 11.059243 1.403628 9.169884 27 C 7.984228 3.768230 9.670130 1.403630 7.769397 28 C 10.004158 4.411477 12.148411 2.425153 10.005276 29 C 9.140194 4.951302 10.892673 2.426029 8.734012 30 C 10.089593 5.212501 12.076069 2.799649 9.809694 31 C 11.325014 6.617337 13.335414 4.228188 10.895658 32 H 4.797985 4.233725 4.857402 5.688929 5.924691 33 H 3.247192 3.775442 6.101288 4.632147 3.889985 34 H 2.645731 4.498243 5.139478 5.982701 4.132621 35 H 6.304937 4.871676 5.719036 4.864289 6.452186 36 H 5.961838 5.803170 4.322750 6.375337 6.415583 37 H 6.876248 4.697687 5.948855 5.370260 7.496909 38 H 3.670967 5.579703 5.075817 5.536907 3.128996 39 H 4.553983 7.206642 3.374994 7.310129 4.102674 40 H 4.638238 8.531013 2.164101 9.965671 5.933370 41 H 5.519545 9.390194 2.146743 9.746186 5.203544 42 H 1.080768 6.923090 4.803480 8.248588 3.149764 43 H 7.584811 1.081203 9.808189 2.945842 8.443522 44 H 3.135220 8.478623 5.778380 8.579175 1.081218 45 H 9.135709 2.738509 11.322701 2.164574 9.573106 46 H 7.326351 4.029116 8.748945 2.148171 7.002332 47 H 10.886907 5.076504 13.148641 3.409850 10.947489 48 H 9.442679 5.892872 11.027643 3.411086 8.807721 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512866 8.386326 33 H 5.732455 4.912472 6.826562 6.151781 7.009402 34 H 7.025620 6.429321 8.245553 7.742238 8.564294 35 H 6.188032 4.660924 7.125908 5.841575 6.979952 36 H 7.661231 6.340442 8.715633 7.574496 8.680474 37 H 6.510340 5.573571 7.606836 6.817832 7.743609 38 H 6.875139 5.164587 7.722430 6.240691 7.449126 39 H 8.704195 6.881848 9.575603 7.946616 9.241725 40 H 11.150184 10.190968 12.375731 11.515065 12.545955 41 H 11.133134 9.364071 12.047985 10.426528 11.729434 42 H 9.279989 8.532244 10.409095 9.746139 10.623573 43 H 2.927462 4.311192 4.259348 5.312271 5.292578 44 H 9.751023 8.197509 10.478133 9.043651 10.156597 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324324 3.300742 0.000000 34 H 9.927272 2.577937 1.778457 0.000000 35 H 8.219189 3.061659 4.289982 4.727909 0.000000 36 H 9.955378 2.501115 4.743217 4.519874 1.775655 37 H 9.049441 2.483798 4.906070 4.855774 1.774296 38 H 8.614371 4.033245 2.566968 3.473979 3.487209 39 H 10.381476 4.310804 4.507702 4.621126 3.491360 40 H 13.895612 4.521078 6.125969 4.662368 6.452095 41 H 12.859537 5.808994 6.569866 6.159166 5.525975 42 H 11.906805 4.727137 3.640898 2.544183 6.712126 43 H 6.626586 5.172264 4.590862 5.263723 5.934398 44 H 11.148252 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842583 5.943779 7.048329 6.647923 46 H 4.597579 5.563234 4.414544 5.917191 3.817525 47 H 2.673750 8.957178 7.721311 9.091386 8.142049 48 H 2.673390 8.041718 6.638613 8.268476 6.066456 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134732 4.672887 2.394300 0.000000 40 H 4.960388 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303222 42 H 6.195806 7.016223 4.496617 5.224571 4.234967 43 H 6.849166 5.674819 6.556671 8.261325 9.376365 44 H 7.091787 8.242651 3.647721 4.459274 6.724881 45 H 7.970254 6.712408 7.409660 9.223318 11.207300 46 H 5.513787 4.974152 4.243863 5.854386 9.416670 47 H 9.700536 8.515491 8.757880 10.637966 13.290573 48 H 7.821984 7.237337 6.325786 7.910758 11.840343 41 42 43 44 45 41 H 0.000000 42 H 5.989446 0.000000 43 H 10.433085 7.587727 0.000000 44 H 5.408651 4.166922 9.274820 0.000000 45 H 11.589752 9.338258 2.281053 10.236611 0.000000 46 H 8.334829 7.936975 4.777704 7.401923 4.298911 47 H 13.105121 11.247259 4.716003 11.429508 2.459395 48 H 10.352024 10.137683 6.332126 8.997063 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354774523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812205172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3508. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2610 2173. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2267 83. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001252 -0.000001747 -0.000001413 2 9 0.000000827 -0.000001220 0.000001034 3 9 -0.000000735 0.000000869 0.000002707 4 8 -0.000000586 0.000000774 0.000000526 5 7 0.000000207 -0.000000497 0.000002388 6 7 0.000000235 -0.000000136 -0.000001435 7 7 -0.000000188 0.000000123 0.000002787 8 7 0.000000178 -0.000000454 0.000004148 9 7 -0.000000846 0.000001237 -0.000003433 10 6 -0.000000063 -0.000000002 0.000000654 11 6 0.000000111 -0.000000179 -0.000000647 12 6 0.000000506 -0.000000665 0.000001218 13 6 -0.000000275 0.000000244 0.000001080 14 6 -0.000000378 0.000000539 -0.000001285 15 6 0.000000503 -0.000000628 -0.000001064 16 6 0.000000281 -0.000000349 0.000001287 17 6 -0.000000755 0.000001102 0.000001624 18 6 0.000000437 -0.000000725 -0.000001929 19 6 0.000000132 -0.000000193 0.000001923 20 6 -0.000000986 0.000001348 0.000002013 21 6 0.000000819 -0.000001094 0.000003194 22 6 0.000001172 -0.000001573 -0.000001887 23 6 -0.000000509 0.000000686 0.000002234 24 6 0.000000297 -0.000000273 -0.000002208 25 6 -0.000000168 0.000000241 0.000003672 26 6 0.000000595 -0.000000758 -0.000002833 27 6 -0.000000410 0.000000588 -0.000001940 28 6 0.000000289 -0.000000382 -0.000003100 29 6 -0.000000668 0.000000974 -0.000002239 30 6 -0.000000313 0.000000522 -0.000002880 31 6 -0.000000561 0.000000935 -0.000003187 32 1 0.000000561 -0.000000744 -0.000000570 33 1 0.000000551 -0.000000807 0.000000900 34 1 0.000000963 -0.000001373 0.000001084 35 1 -0.000000744 0.000001082 -0.000001312 36 1 -0.000000573 0.000000846 -0.000000889 37 1 -0.000000218 0.000000353 -0.000002094 38 1 -0.000000586 0.000000821 0.000001306 39 1 -0.000001190 0.000001614 0.000001366 40 1 0.000000456 -0.000000701 0.000002023 41 1 -0.000001494 0.000002013 0.000002283 42 1 0.000001027 -0.000001494 0.000003084 43 1 0.000001566 -0.000002114 -0.000002251 44 1 -0.000000605 0.000000754 0.000004239 45 1 0.000001077 -0.000001434 -0.000003077 46 1 -0.000000642 0.000000944 -0.000001458 47 1 0.000000605 -0.000000729 -0.000003613 48 1 -0.000001155 0.000001664 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000024 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 2.00D-11 DEPred=-2.87D-11 R=-6.97D-01 Trust test=-6.97D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.36383409D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 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D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.068945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632350 2.627220 2 9 0 -3.562721 -1.019408 1.751019 3 9 0 -6.953498 -0.906469 -1.481411 4 8 0 -0.769917 0.276150 -1.203106 5 7 0 -2.139471 1.986225 0.764336 6 7 0 1.556501 -1.068160 0.257566 7 7 0 -1.855735 2.696824 -0.348912 8 7 0 -3.727050 3.486195 0.631628 9 7 0 8.614140 0.926804 -1.746323 10 6 0 -1.497961 -0.215950 -0.101458 11 6 0 -0.872967 -1.582240 0.305328 12 6 0 -1.382485 0.793796 1.068561 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.536001 -0.888556 15 6 0 0.489484 -1.405520 0.914393 16 6 0 -3.934364 -0.804121 0.467454 17 6 0 -3.417747 -0.207606 -1.772132 18 6 0 2.656137 -0.963907 1.077844 19 6 0 -5.274462 -0.974729 0.158338 20 6 0 -4.752251 -0.367594 -2.134351 21 6 0 -3.261668 2.458881 1.325471 22 6 0 2.412126 -1.233165 2.402278 23 6 0 -5.660243 -0.748768 -1.156421 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836607 3.584770 -0.383109 26 6 0 5.139769 -0.644721 1.221765 27 6 0 3.983340 -0.109757 -0.833275 28 6 0 6.342747 -0.258760 0.652456 29 6 0 5.180921 0.277363 -1.414458 30 6 0 6.368272 0.205805 -0.671553 31 6 0 7.606049 0.603003 -1.263893 32 1 0 -1.530796 -2.008691 1.069479 33 1 0 -0.332073 1.063938 1.199513 34 1 0 -1.766376 0.383436 2.001136 35 1 0 -0.133944 -2.135034 -1.652027 36 1 0 -1.794037 -2.674784 -1.326894 37 1 0 -0.424277 -3.510957 -0.570053 38 1 0 -0.985781 1.225734 -1.277543 39 1 0 -2.686388 0.084293 -2.517591 40 1 0 -5.988678 -1.270807 0.917932 41 1 0 -5.088627 -0.201805 -3.152064 42 1 0 -3.687870 2.036010 2.224133 43 1 0 3.095440 -1.208784 3.239827 44 1 0 -2.900947 4.328227 -1.165519 45 1 0 5.137312 -1.016669 2.241311 46 1 0 3.057972 -0.056604 -1.396718 47 1 0 7.264295 -0.319297 1.222370 48 1 0 5.204660 0.636757 -2.438290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545408 4.266741 6.301803 0.000000 5 N 4.998331 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332842 8.687363 3.058260 4.821441 7 N 5.869581 4.597161 6.344562 2.787169 1.350844 8 N 7.094647 4.645482 5.845545 4.734476 2.188133 9 N 9.345174 12.817765 15.677450 9.422260 11.093509 10 C 3.815701 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593700 2.916657 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826795 14 C 3.952759 4.109463 6.391000 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982936 4.293932 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255432 9.944756 4.298642 5.639097 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884142 3.517132 5.730076 4.167354 1.340747 22 C 1.712500 6.014035 10.144195 5.040062 5.810711 23 C 7.506175 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624123 11.079011 5.079911 6.604519 25 C 7.016469 5.126422 6.190823 3.986297 2.087577 26 C 4.702662 8.726616 12.394466 6.453867 7.753609 27 C 4.966885 8.028018 10.984957 4.783216 6.665907 28 C 6.077046 9.995185 13.481953 7.370158 8.774993 29 C 6.285577 9.388990 12.192214 5.954591 7.826589 30 C 6.759460 10.295369 13.392632 7.158299 8.809845 31 C 8.183991 11.681752 14.639202 8.382561 10.049984 32 H 2.797390 2.360486 6.093245 3.311205 4.052524 33 H 3.241211 3.883500 7.410339 2.566105 2.075254 34 H 3.293687 2.292898 6.379516 3.357321 2.058593 35 H 4.400850 4.958009 6.931436 2.533733 5.181286 36 H 4.822378 3.916894 5.456268 3.126045 5.120309 37 H 3.893472 4.630877 7.088348 3.855179 5.911134 38 H 5.144976 4.566560 6.340466 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832429 40 H 6.973154 2.577306 2.611602 5.841861 5.044625 41 H 8.347284 5.199720 2.601035 4.762156 5.368723 42 H 5.781111 3.094363 5.749223 4.832962 2.128620 43 H 2.449356 6.825212 11.106874 6.073357 6.613655 44 H 7.958077 6.127099 6.627594 4.578431 3.128764 45 H 4.435178 8.713838 12.651423 6.959221 8.009395 46 H 4.893491 7.393835 10.047834 3.847199 5.988048 47 H 6.780615 10.862499 14.484504 8.413445 9.693092 48 H 7.109494 9.856985 12.293005 6.111570 8.124908 6 7 8 9 10 6 N 0.000000 7 N 5.117253 0.000000 8 N 6.985555 2.255301 0.000000 9 N 7.603008 10.709997 12.826149 0.000000 10 C 3.191378 2.945079 4.383164 10.308543 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572426 2.419651 3.596791 10.386230 1.549796 13 C 4.631540 3.311428 4.125999 11.733796 1.531782 14 C 3.005294 5.365029 6.865300 10.069505 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298458 12.859310 2.570148 17 C 5.440898 3.591817 4.417906 12.085275 2.544956 18 C 1.375836 5.982774 7.794074 6.859193 4.382547 19 C 6.832323 5.042351 4.745348 14.146973 3.860726 20 C 6.783245 4.579111 4.853181 13.434525 3.840059 21 C 6.065904 2.199278 1.324150 12.361958 3.507351 22 C 2.314976 6.420943 7.943364 7.767970 4.753125 23 C 7.360894 5.196004 4.986909 14.384490 4.326827 24 C 2.449015 6.709759 8.678924 5.391732 5.485055 25 C 6.431144 1.323528 1.353623 11.833966 4.039403 26 C 3.734808 7.910123 9.799653 4.832235 6.781904 27 C 2.828077 6.496638 8.632897 4.832435 5.530958 28 C 4.870238 8.772305 10.743646 3.509834 7.876987 29 C 4.212187 7.516896 9.686848 3.509829 6.824573 30 C 5.063535 8.599045 10.694613 2.592083 7.898133 31 C 6.457914 9.733789 11.846726 1.163544 9.214387 32 H 3.327943 4.925373 5.933719 10.930032 2.141516 33 H 2.999970 2.717625 4.209001 9.419740 2.165626 34 H 4.023516 3.298860 3.917513 11.049608 2.202773 35 H 2.764484 5.292403 7.051504 9.268912 2.819165 36 H 4.039537 5.460259 6.747592 11.021684 2.763189 37 H 3.252029 6.374522 7.830229 10.137570 3.497063 38 H 3.752560 1.945066 4.033506 9.616008 1.929756 39 H 5.199207 3.495494 4.751157 11.358108 2.709281 40 H 7.576733 5.867555 5.275035 15.005668 4.724237 41 H 7.518901 5.168298 5.456332 13.820843 4.711611 42 H 6.403646 3.227065 2.154215 12.974371 3.908376 43 H 3.358867 7.255823 8.682851 7.738120 5.766215 44 H 7.142479 2.102567 2.149698 12.020992 4.873412 45 H 4.093911 8.330787 10.071930 5.636191 7.082130 46 H 2.452410 5.729204 7.918467 5.653347 4.739157 47 H 5.836999 9.733492 11.646476 3.491130 8.862298 48 H 4.845972 7.645820 9.865046 3.491060 7.149337 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827323 4.486854 17 C 3.561091 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404551 5.861330 4.277681 2.217233 19 C 4.445654 4.370776 2.449864 4.851223 5.829260 20 C 4.740912 4.791952 2.440275 4.675106 6.152066 21 C 4.803878 2.523854 3.402189 5.991625 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183260 6.522172 24 C 4.924596 5.528366 6.982787 5.318047 3.578056 25 C 5.570262 3.465740 4.006573 6.469775 6.135909 26 C 6.154007 6.680763 8.288422 6.583147 4.722123 27 C 5.200802 5.764153 6.971631 5.365767 4.115869 28 C 7.344292 7.807703 9.382833 7.655804 5.970290 29 C 6.562420 7.036362 8.237097 6.632478 5.501384 30 C 7.522429 7.965423 9.363145 7.679894 6.298551 31 C 8.895586 9.288190 10.656930 8.982955 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745510 1.088790 2.860912 4.219360 3.077382 35 H 2.164019 4.187899 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635894 6.479564 41 H 5.624140 5.704418 3.426537 5.380064 7.007162 42 H 4.969630 2.862384 3.711723 6.238510 5.568647 43 H 4.949647 5.364376 7.153399 5.830689 3.498193 44 H 6.419479 4.448488 4.798621 7.183239 6.978317 45 H 6.339666 6.867378 8.570082 6.883508 4.849147 46 H 4.547175 5.149605 6.111831 4.615933 3.709169 47 H 8.285591 8.719486 10.374908 8.627787 6.868245 48 H 7.027726 7.464123 8.476821 6.967845 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440333 4.090190 6.840849 4.147676 4.709688 22 C 6.648726 7.243266 1.373378 8.011598 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709850 1.467735 9.232579 9.085671 25 C 4.603356 4.080346 7.279772 5.198590 4.728395 26 C 9.106826 9.076650 2.508191 10.473586 10.449516 27 C 8.053823 7.461040 2.478592 9.350849 8.835714 28 C 10.293233 10.057261 3.777471 11.649735 11.440154 29 C 9.370145 8.619758 3.758572 10.646900 9.980087 30 C 10.414489 9.856387 4.267150 11.731822 11.230966 31 C 11.754092 11.065237 5.695663 13.054484 12.426879 32 H 2.755098 3.857363 4.315327 3.989273 4.830683 33 H 4.123354 4.468656 3.613358 5.446781 5.718558 34 H 2.909062 4.160998 4.714491 4.188936 5.155749 35 H 4.550464 3.809563 4.075327 5.572133 4.968425 36 H 3.361556 2.986911 5.339842 4.148429 3.837466 37 H 4.552373 4.617141 4.323422 5.521532 5.573072 38 H 3.982394 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348586 4.590960 7.110548 3.981123 5.089853 43 H 7.567558 8.279112 2.219712 8.922198 9.548594 44 H 5.484117 4.605306 7.995033 5.958818 5.139717 45 H 9.245921 9.484269 2.740925 10.618173 10.833799 46 H 7.275072 6.488349 2.666107 8.525879 7.851140 47 H 11.234541 11.094393 4.655269 12.600881 12.476670 48 H 9.697486 8.689225 4.628206 10.915648 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711895 8.835277 0.000000 24 C 7.860923 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229769 8.000720 0.000000 26 C 8.956967 3.029838 11.059243 1.403628 9.169885 27 C 7.984249 3.768231 9.670132 1.403630 7.769418 28 C 10.004165 4.411477 12.148412 2.425153 10.005281 29 C 9.140216 4.951303 10.892675 2.426029 8.734036 30 C 10.089609 5.212501 12.076070 2.799649 9.809709 31 C 11.325033 6.617338 13.335416 4.228188 10.895677 32 H 4.797984 4.233725 4.857403 5.688928 5.924691 33 H 3.247192 3.775441 6.101288 4.632156 3.889984 34 H 2.645731 4.498244 5.139479 5.982709 4.132621 35 H 6.304935 4.871677 5.719033 4.864287 6.452186 36 H 5.961836 5.803171 4.322747 6.375335 6.415582 37 H 6.876247 4.697688 5.948853 5.370255 7.496908 38 H 3.670966 5.579700 5.075817 5.536910 3.128996 39 H 4.553981 7.206640 3.374994 7.310129 4.102673 40 H 4.638237 8.531015 2.164101 9.965673 5.933371 41 H 5.519542 9.390193 2.146743 9.746185 5.203543 42 H 1.080768 6.923091 4.803477 8.248598 3.149764 43 H 7.584810 1.081203 9.808190 2.945843 8.443519 44 H 3.135220 8.478621 5.778380 8.579182 1.081219 45 H 9.135704 2.738507 11.322701 2.164575 9.573098 46 H 7.326379 4.029117 8.748948 2.148171 7.002361 47 H 10.886910 5.076503 13.148641 3.409850 10.947489 48 H 9.442708 5.892873 11.027646 3.411086 8.807753 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732458 4.912492 6.826568 6.151801 7.009416 34 H 7.025623 6.429336 8.245558 7.742253 8.564305 35 H 6.188034 4.660915 7.125909 5.841566 6.979948 36 H 7.661233 6.340435 8.715633 7.574489 8.680470 37 H 6.510340 5.573557 7.606834 6.817817 7.743600 38 H 6.875137 5.164598 7.722431 6.240703 7.449133 39 H 8.704194 6.881849 9.575603 7.946618 9.241726 40 H 11.150186 10.190972 12.375733 11.515070 12.545958 41 H 11.133133 9.364072 12.047984 10.426528 11.729433 42 H 9.279993 8.532263 10.409102 9.746160 10.623588 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751024 8.197530 10.478138 9.043676 10.156613 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324339 3.300742 0.000000 34 H 9.927284 2.577936 1.778457 0.000000 35 H 8.219184 3.061659 4.289984 4.727909 0.000000 36 H 9.955374 2.501115 4.743217 4.519873 1.775655 37 H 9.049431 2.483798 4.906071 4.855774 1.774296 38 H 8.614379 4.033245 2.566967 3.473979 3.487209 39 H 10.381478 4.310806 4.507701 4.621126 3.491358 40 H 13.895615 4.521079 6.125970 4.662369 6.452092 41 H 12.859537 5.808995 6.569866 6.159166 5.525972 42 H 11.906823 4.727135 3.640898 2.544183 6.712125 43 H 6.626588 5.172264 4.590860 5.263723 5.934400 44 H 11.148271 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842585 5.943774 7.048326 6.647930 46 H 4.597579 5.563232 4.414571 5.917210 3.817509 47 H 2.673750 8.957179 7.721313 9.091388 8.142051 48 H 2.673390 8.041716 6.638637 8.268495 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672887 2.394300 0.000000 40 H 4.960384 6.180205 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303223 42 H 6.195803 7.016222 4.496617 5.224568 4.234964 43 H 6.849166 5.674821 6.556667 8.261323 9.376366 44 H 7.091788 8.242651 3.647722 4.459273 6.724881 45 H 7.970259 6.712415 7.409655 9.223316 11.207301 46 H 5.513776 4.974131 4.243882 5.854390 9.416675 47 H 9.700538 8.515492 8.757879 10.637965 13.290574 48 H 7.821973 7.237318 6.325803 7.910761 11.840348 41 42 43 44 45 41 H 0.000000 42 H 5.989443 0.000000 43 H 10.433083 7.587728 0.000000 44 H 5.408650 4.166922 9.274817 0.000000 45 H 11.589751 9.338254 2.281049 10.236602 0.000000 46 H 8.334830 7.937000 4.777706 7.401953 4.298911 47 H 13.105119 11.247262 4.716002 11.429508 2.459395 48 H 10.352025 10.137710 6.332128 8.997098 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352941533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810372162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2332 2245. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001265 -0.000001755 -0.000001502 2 9 0.000000844 -0.000001229 0.000001111 3 9 -0.000000705 0.000000877 0.000002718 4 8 -0.000000566 0.000000770 0.000000505 5 7 0.000000105 -0.000000527 0.000002486 6 7 0.000000154 -0.000000121 -0.000001466 7 7 -0.000000112 0.000000120 0.000002663 8 7 0.000000223 -0.000000527 0.000004261 9 7 -0.000000823 0.000001263 -0.000003444 10 6 -0.000000045 -0.000000044 0.000000664 11 6 0.000000103 -0.000000138 -0.000000652 12 6 0.000000546 -0.000000704 0.000001205 13 6 -0.000000266 0.000000269 0.000001064 14 6 -0.000000368 0.000000528 -0.000001293 15 6 0.000000492 -0.000000643 -0.000001006 16 6 0.000000202 -0.000000340 0.000001213 17 6 -0.000000750 0.000001095 0.000001630 18 6 0.000000382 -0.000000752 -0.000001948 19 6 0.000000150 -0.000000182 0.000001932 20 6 -0.000001006 0.000001336 0.000002021 21 6 0.000000800 -0.000001018 0.000003155 22 6 0.000001149 -0.000001601 -0.000001753 23 6 -0.000000514 0.000000688 0.000002232 24 6 0.000000379 -0.000000263 -0.000002217 25 6 -0.000000239 0.000000284 0.000003662 26 6 0.000000720 -0.000000766 -0.000002812 27 6 -0.000000376 0.000000654 -0.000002065 28 6 0.000000290 -0.000000339 -0.000003280 29 6 -0.000000471 0.000000988 -0.000002116 30 6 -0.000000228 0.000000567 -0.000002955 31 6 -0.000000872 0.000000822 -0.000003034 32 1 0.000000569 -0.000000742 -0.000000566 33 1 0.000000562 -0.000000804 0.000000901 34 1 0.000000953 -0.000001376 0.000001083 35 1 -0.000000748 0.000001078 -0.000001305 36 1 -0.000000567 0.000000845 -0.000000886 37 1 -0.000000223 0.000000362 -0.000002091 38 1 -0.000000599 0.000000813 0.000001322 39 1 -0.000001184 0.000001608 0.000001364 40 1 0.000000458 -0.000000692 0.000002017 41 1 -0.000001497 0.000002007 0.000002278 42 1 0.000001047 -0.000001459 0.000003044 43 1 0.000001590 -0.000002107 -0.000002247 44 1 -0.000000600 0.000000743 0.000004238 45 1 0.000001065 -0.000001467 -0.000003070 46 1 -0.000000676 0.000000958 -0.000001448 47 1 0.000000573 -0.000000754 -0.000003618 48 1 -0.000001188 0.000001676 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004261 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000045 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -4.09D-11 DEPred=-1.07D-12 R= 3.83D+01 Trust test= 3.83D+01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.69124016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 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0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.453827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632401 2.627215 2 9 0 -3.562712 -1.019373 1.751036 3 9 0 -6.953516 -0.906451 -1.481366 4 8 0 -0.769921 0.276106 -1.203138 5 7 0 -2.139435 1.986225 0.764296 6 7 0 1.556491 -1.068169 0.257568 7 7 0 -1.855707 2.696803 -0.348968 8 7 0 -3.726986 3.486225 0.631597 9 7 0 8.614111 0.926902 -1.746284 10 6 0 -1.497958 -0.215970 -0.101474 11 6 0 -0.872975 -1.582259 0.305328 12 6 0 -1.382460 0.793792 1.068529 13 6 0 -2.971775 -0.418668 -0.466350 14 6 0 -0.802250 -2.536036 -0.888544 15 6 0 0.489477 -1.405543 0.914393 16 6 0 -3.934363 -0.804103 0.467470 17 6 0 -3.417759 -0.207636 -1.772131 18 6 0 2.656128 -0.963928 1.077845 19 6 0 -5.274467 -0.974701 0.158369 20 6 0 -4.752268 -0.367615 -2.134336 21 6 0 -3.261611 2.458912 1.325446 22 6 0 2.412123 -1.233209 2.402275 23 6 0 -5.660256 -0.748760 -1.156391 24 6 0 3.943304 -0.572075 0.491434 25 6 0 -2.836562 3.584768 -0.383159 26 6 0 5.139767 -0.644785 1.221749 27 6 0 3.983314 -0.109672 -0.833240 28 6 0 6.342741 -0.258799 0.652449 29 6 0 5.180892 0.277473 -1.414414 30 6 0 6.368252 0.205854 -0.671530 31 6 0 7.606024 0.603077 -1.263861 32 1 0 -1.530807 -2.008696 1.069484 33 1 0 -0.332044 1.063923 1.199469 34 1 0 -1.766349 0.383447 2.001112 35 1 0 -0.133949 -2.135086 -1.652016 36 1 0 -1.794051 -2.674811 -1.326885 37 1 0 -0.424305 -3.510993 -0.570027 38 1 0 -0.985776 1.225691 -1.277586 39 1 0 -2.686402 0.084240 -2.517602 40 1 0 -5.988679 -1.270757 0.917974 41 1 0 -5.088651 -0.201841 -3.152050 42 1 0 -3.687804 2.036065 2.224122 43 1 0 3.095440 -1.208835 3.239822 44 1 0 -2.900903 4.328214 -1.165580 45 1 0 5.137319 -1.016804 2.241270 46 1 0 3.057939 -0.056472 -1.396666 47 1 0 7.264296 -0.319385 1.222345 48 1 0 5.204620 0.636935 -2.438222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545434 4.266742 6.301802 0.000000 5 N 4.998360 3.468860 6.048632 2.944635 0.000000 6 N 2.562168 5.332829 8.687363 3.058256 4.821407 7 N 5.869615 4.597156 6.344558 2.787169 1.350844 8 N 7.094672 4.645487 5.845572 4.734485 2.188133 9 N 9.345171 12.817732 15.677449 9.422240 11.093419 10 C 3.815718 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105092 6.373537 2.395748 3.814270 12 C 3.593728 2.916656 6.358417 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826798 14 C 3.952744 4.109477 6.391014 2.829869 4.997078 15 C 1.749150 4.155639 7.834979 2.982945 4.293926 16 C 5.235167 1.353516 3.594958 3.737844 3.331036 17 C 6.233386 3.618374 3.615863 2.751147 3.588955 18 C 2.536709 6.255417 9.944754 4.298649 5.639073 19 C 6.554955 2.338522 2.347892 4.869204 4.354613 20 C 7.394584 4.115331 2.358433 4.140120 4.557360 21 C 5.884164 3.517138 5.730099 4.167361 1.340746 22 C 1.712500 6.014025 10.144192 5.040083 5.810716 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624103 11.079009 5.079909 6.604474 25 C 7.016501 5.126421 6.190834 3.986303 2.087577 26 C 4.702662 8.726603 12.394467 6.453877 7.753597 27 C 4.966883 8.027986 10.984953 4.783189 6.665806 28 C 6.077045 9.995167 13.481954 7.370161 8.774962 29 C 6.285575 9.388956 12.192212 5.954562 7.826481 30 C 6.759458 10.295341 13.392631 7.158285 8.809770 31 C 8.183988 11.681721 14.639201 8.382544 10.049900 32 H 2.797385 2.360490 6.093238 3.311205 4.052526 33 H 3.241248 3.883499 7.410341 2.566108 2.075254 34 H 3.293707 2.292894 6.379514 3.357321 2.058593 35 H 4.400834 4.958023 6.931462 2.533732 5.181288 36 H 4.822367 3.916916 5.456285 3.126031 5.120311 37 H 3.893446 4.630886 7.088355 3.855178 5.911134 38 H 5.145007 4.566559 6.340464 0.976652 2.465486 39 H 6.427121 4.495236 4.501501 2.331851 3.832437 40 H 6.973147 2.577305 2.611601 5.841861 5.044624 41 H 8.347288 5.199720 2.601035 4.762155 5.368731 42 H 5.781127 3.094376 5.749255 4.832971 2.128620 43 H 2.449358 6.825201 11.106870 6.073381 6.613664 44 H 7.958111 6.127097 6.627603 4.578436 3.128764 45 H 4.435178 8.713833 12.651423 6.959242 8.009419 46 H 4.893488 7.393796 10.047829 3.847151 5.987910 47 H 6.780615 10.862486 14.484505 8.413455 9.693081 48 H 7.109491 9.856944 12.293002 6.111528 8.124768 6 7 8 9 10 6 N 0.000000 7 N 5.117225 0.000000 8 N 6.985523 2.255300 0.000000 9 N 7.603008 10.709909 12.826034 0.000000 10 C 3.191365 2.945078 4.383174 10.308516 0.000000 11 C 2.483722 4.438946 5.825922 10.025458 1.556547 12 C 3.572392 2.419652 3.596792 10.386160 1.549796 13 C 4.631534 3.311426 4.126017 11.733779 1.531782 14 C 3.005307 5.365027 6.865314 10.069534 2.546801 15 C 1.297598 4.891341 6.464359 8.861669 2.529223 16 C 5.501206 4.152556 4.298472 12.859289 2.570149 17 C 5.440897 3.591819 4.417934 12.085270 2.544956 18 C 1.375835 5.982759 7.794046 6.859191 4.382541 19 C 6.832317 5.042345 4.745367 14.146957 3.860726 20 C 6.783246 4.579111 4.853212 13.434525 3.840060 21 C 6.065870 2.199277 1.324150 12.361851 3.507359 22 C 2.314976 6.420959 7.943364 7.767965 4.753133 23 C 7.360892 5.196000 4.986936 14.384484 4.326827 24 C 2.449016 6.709722 8.678871 5.391730 5.485042 25 C 6.431117 1.323528 1.353623 11.833862 4.039408 26 C 3.734805 7.910122 9.799634 4.832234 6.781902 27 C 2.828082 6.496537 8.632784 4.832434 5.530925 28 C 4.870236 8.772284 10.743605 3.509833 7.876979 29 C 4.212191 7.516785 9.686720 3.509828 6.824539 30 C 5.063536 8.598975 10.694522 2.592083 7.898111 31 C 6.457914 9.733708 11.846620 1.163544 9.214362 32 H 3.327944 4.925372 5.933726 10.930035 2.141515 33 H 2.999927 2.717628 4.208997 9.419657 2.165626 34 H 4.023481 3.298860 3.917512 11.049537 2.202772 35 H 2.764491 5.292404 7.051521 9.268938 2.819168 36 H 4.039545 5.460253 6.747611 11.021709 2.763187 37 H 3.252054 6.374521 7.830241 10.137626 3.497063 38 H 3.752548 1.945066 4.033513 9.615965 1.929756 39 H 5.199207 3.495498 4.751186 11.358108 2.709280 40 H 7.576726 5.867549 5.275049 15.005648 4.724238 41 H 7.518904 5.168300 5.456367 13.820851 4.711612 42 H 6.403611 3.227065 2.154214 12.974263 3.908387 43 H 3.358868 7.255845 8.682852 7.738111 5.766224 44 H 7.142454 2.102567 2.149698 12.020886 4.873416 45 H 4.093903 8.330824 10.071953 5.636192 7.082139 46 H 2.452420 5.729058 7.918318 5.653345 4.739109 47 H 5.836995 9.733493 11.646456 3.491131 8.862296 48 H 4.845978 7.645669 9.864879 3.491059 7.149293 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520285 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892227 3.854950 2.489409 0.000000 16 C 3.162897 3.070302 1.395405 3.827336 4.486851 17 C 3.561089 3.635196 1.395887 3.611518 4.890694 18 C 3.665199 4.404527 5.861326 4.277685 2.217232 19 C 4.445656 4.370775 2.449864 4.851238 5.829258 20 C 4.740912 4.791954 2.440275 4.675114 6.152068 21 C 4.803883 2.523855 3.402206 5.991637 5.401263 22 C 3.912913 4.504050 6.154579 4.781113 2.437224 23 C 5.074387 5.062536 2.795182 5.183273 6.522171 24 C 4.924596 5.528326 6.982779 5.318061 3.578056 25 C 5.570265 3.465741 4.006582 6.469782 6.135909 26 C 6.154003 6.680750 8.288421 6.583141 4.722120 27 C 5.200807 5.764070 6.971611 5.365812 4.115872 28 C 7.344290 7.807675 9.382829 7.655806 5.970288 29 C 6.562425 7.036276 8.237076 6.632523 5.501387 30 C 7.522430 7.965363 9.363131 7.679919 6.298551 31 C 8.895587 9.288124 10.656914 8.982982 7.708734 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845062 1.092469 3.455605 4.188150 2.618097 34 H 2.745506 1.088790 2.860911 4.219358 3.077368 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728879 39 H 3.746288 3.881245 2.131194 3.615205 4.907571 40 H 5.161667 5.049979 3.426969 5.635911 6.479559 41 H 5.624139 5.704421 3.426538 5.380070 7.007165 42 H 4.969639 2.862386 3.711745 6.238528 5.568639 43 H 4.949648 5.364383 7.153403 5.830682 3.498193 44 H 6.419482 4.448489 4.798628 7.183246 6.978319 45 H 6.339656 6.867394 8.570087 6.883479 4.849140 46 H 4.547185 5.149493 6.111802 4.616003 3.709175 47 H 8.285587 8.719473 10.374908 8.627779 6.868242 48 H 7.027734 7.464015 8.476793 6.967907 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620625 6.751774 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440347 4.090213 6.840817 4.147693 4.709714 22 C 6.648721 7.243273 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613962 1.388695 1.387837 24 C 7.881120 7.709851 1.467736 9.232569 9.085673 25 C 4.603360 4.080362 7.279754 5.198595 4.728412 26 C 9.106819 9.076656 2.508191 10.473580 10.449521 27 C 8.053800 7.461033 2.478593 9.350833 8.835711 28 C 10.293223 10.057264 3.777470 11.649727 11.440159 29 C 9.370121 8.619750 3.758572 10.646883 9.980085 30 C 10.414471 9.856384 4.267149 11.731808 11.230968 31 C 11.754072 11.065233 5.695661 13.054469 12.426880 32 H 2.755095 3.857355 4.315326 3.989269 4.830675 33 H 4.123354 4.468659 3.613329 5.446781 5.718561 34 H 2.909058 4.160998 4.714461 4.188933 5.155749 35 H 4.550482 3.809580 4.075326 5.572155 4.968446 36 H 3.361576 2.986910 5.339845 4.148451 3.837471 37 H 4.552380 4.617141 4.323435 5.521540 5.573074 38 H 3.982393 2.865928 4.858596 5.029569 4.178410 39 H 3.355177 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167046 8.857448 3.404513 1.084608 42 H 3.348608 4.590987 7.110513 3.981149 5.089885 43 H 7.567554 8.279121 2.219712 8.922192 9.548599 44 H 5.484120 4.605320 7.995018 5.958821 5.139732 45 H 9.245920 9.484277 2.740924 10.618170 10.833804 46 H 7.275042 6.488335 2.666108 8.525858 7.851133 47 H 11.234534 11.094399 4.655269 12.600875 12.476677 48 H 9.697456 8.689212 4.628207 10.915627 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711917 8.835275 0.000000 24 C 7.860869 2.536322 9.745507 0.000000 25 C 2.089868 7.649852 5.229779 8.000678 0.000000 26 C 8.956944 3.029840 11.059243 1.403628 9.169878 27 C 7.984140 3.768227 9.670124 1.403631 7.769310 28 C 10.004122 4.411477 12.148411 2.425152 10.005253 29 C 9.140097 4.951299 10.892668 2.426028 8.733914 30 C 10.089521 5.212498 12.076066 2.799648 9.809629 31 C 11.324934 6.617334 13.335411 4.228186 10.895582 32 H 4.797992 4.233723 4.857397 5.688929 5.924695 33 H 3.247188 3.775449 6.101289 4.632106 3.889984 34 H 2.645731 4.498237 5.139477 5.982665 4.132621 35 H 6.304948 4.871668 5.719057 4.864296 6.452197 36 H 5.961854 5.803167 4.322763 6.375345 6.415589 37 H 6.876256 4.697681 5.948860 5.370284 7.496915 38 H 3.670972 5.579721 5.075816 5.536897 3.129001 39 H 4.554003 7.206651 3.374994 7.310134 4.102693 40 H 4.638250 8.531005 2.164101 9.965660 5.933372 41 H 5.519569 9.390200 2.146743 9.746192 5.203563 42 H 1.080768 6.923078 4.803508 8.248540 3.149763 43 H 7.584807 1.081203 9.808188 2.945840 8.443534 44 H 3.135220 8.478636 5.778388 8.579143 1.081219 45 H 9.135720 2.738512 11.322701 2.164574 9.573133 46 H 7.326238 4.029112 8.748937 2.148172 7.002211 47 H 10.886887 5.076504 13.148642 3.409849 10.947484 48 H 9.442556 5.892868 11.027636 3.411086 8.807588 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717235 3.717186 2.451725 2.451520 1.428539 32 H 6.810286 6.134508 8.076436 7.512870 8.386328 33 H 5.732442 4.912387 6.826535 6.151695 7.009343 34 H 7.025603 6.429257 8.245526 7.742170 8.564244 35 H 6.188021 4.660961 7.125905 5.841612 6.979969 36 H 7.661225 6.340471 8.715633 7.574528 8.680490 37 H 6.510339 5.573633 7.606847 6.817895 7.743648 38 H 6.875146 5.164542 7.722429 6.240644 7.449100 39 H 8.704203 6.881846 9.575611 7.946614 9.241728 40 H 11.150177 10.190953 12.375722 11.515050 12.545941 41 H 11.133142 9.364076 12.047994 10.426535 11.729442 42 H 9.279963 8.532157 10.409053 9.746044 10.623499 43 H 2.927464 4.311185 4.259347 5.312263 5.292572 44 H 9.751022 8.197422 10.478114 9.043552 10.156533 45 H 1.085277 3.406938 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149304 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324259 3.300745 0.000000 34 H 9.927218 2.577937 1.778457 0.000000 35 H 8.219208 3.061658 4.289973 4.727905 0.000000 36 H 9.955397 2.501118 4.743212 4.519876 1.775655 37 H 9.049484 2.483795 4.906067 4.855770 1.774296 38 H 8.614340 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310796 4.507704 4.621125 3.491370 40 H 13.895597 4.521077 6.125969 4.662366 6.452115 41 H 12.859545 5.808986 6.569869 6.159166 5.525994 42 H 11.906722 4.727147 3.640893 2.544184 6.712141 43 H 6.626580 5.172263 4.590873 5.263720 5.934389 44 H 11.148175 6.857777 4.779967 5.184239 7.047475 45 H 4.583062 6.842576 5.943796 7.048334 6.647894 46 H 4.597578 5.563242 4.414430 5.917109 3.817589 47 H 2.673750 8.957175 7.721299 9.091369 8.142037 48 H 2.673389 8.041725 6.638506 8.268394 6.066510 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983674 4.822040 0.000000 39 H 3.134719 4.672883 2.394302 0.000000 40 H 4.960410 6.180216 6.006811 4.954213 0.000000 41 H 4.505685 6.274827 4.731284 2.501033 4.303223 42 H 6.195830 7.016235 4.496624 5.224593 4.234988 43 H 6.849162 5.674812 6.556693 8.261336 9.376355 44 H 7.091791 8.242657 3.647726 4.459292 6.724881 45 H 7.970233 6.712379 7.409685 9.223328 11.207295 46 H 5.513834 4.974241 4.243790 5.854378 9.416652 47 H 9.700529 8.515489 8.757889 10.637975 13.290565 48 H 7.822028 7.237421 6.325718 7.910753 11.840325 41 42 43 44 45 41 H 0.000000 42 H 5.989476 0.000000 43 H 10.433091 7.587715 0.000000 44 H 5.408669 4.166922 9.274837 0.000000 45 H 11.589759 9.338261 2.281065 10.236643 0.000000 46 H 8.334832 7.936868 4.777695 7.401802 4.298912 47 H 13.105131 11.247231 4.716005 11.429508 2.459397 48 H 10.352030 10.137565 6.332116 8.996925 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358207748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815638972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3368 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001362 -0.000001714 -0.000001168 2 9 0.000000930 -0.000001187 0.000000953 3 9 -0.000000593 0.000000902 0.000002725 4 8 -0.000000607 0.000000856 0.000000791 5 7 0.000000790 -0.000000574 0.000002075 6 7 0.000000156 -0.000000286 -0.000001340 7 7 -0.000000391 0.000000291 0.000002850 8 7 0.000000179 -0.000000343 0.000003910 9 7 -0.000000714 0.000001267 -0.000003463 10 6 -0.000000066 0.000000279 0.000000391 11 6 0.000000272 -0.000000488 -0.000000510 12 6 0.000000298 -0.000000784 0.000001192 13 6 -0.000000118 0.000000191 0.000001523 14 6 -0.000000381 0.000000719 -0.000001242 15 6 0.000000347 -0.000000546 -0.000001513 16 6 0.000000403 -0.000000367 0.000001415 17 6 -0.000000936 0.000001154 0.000001355 18 6 0.000000883 -0.000000514 -0.000001661 19 6 0.000000028 -0.000000197 0.000001846 20 6 -0.000000880 0.000001370 0.000001977 21 6 0.000000331 -0.000000779 0.000003244 22 6 0.000001190 -0.000001531 -0.000002332 23 6 -0.000000724 0.000000616 0.000002202 24 6 -0.000000031 -0.000000373 -0.000002215 25 6 0.000000021 0.000000008 0.000003723 26 6 0.000000279 -0.000000778 -0.000002860 27 6 -0.000000401 0.000000437 -0.000001572 28 6 0.000000473 -0.000000359 -0.000003050 29 6 -0.000000942 0.000001019 -0.000002479 30 6 -0.000000364 0.000000419 -0.000002640 31 6 -0.000000316 0.000001017 -0.000003346 32 1 0.000000461 -0.000000753 -0.000000594 33 1 0.000000594 -0.000000877 0.000000846 34 1 0.000000998 -0.000001302 0.000001201 35 1 -0.000000762 0.000001048 -0.000001345 36 1 -0.000000625 0.000000832 -0.000000917 37 1 -0.000000190 0.000000324 -0.000002092 38 1 -0.000000612 0.000000756 0.000001280 39 1 -0.000001207 0.000001645 0.000001293 40 1 0.000000449 -0.000000699 0.000002009 41 1 -0.000001452 0.000002003 0.000002365 42 1 0.000001019 -0.000001710 0.000003290 43 1 0.000001467 -0.000002163 -0.000002234 44 1 -0.000000610 0.000000672 0.000004353 45 1 0.000001118 -0.000001383 -0.000003112 46 1 -0.000000641 0.000000938 -0.000001456 47 1 0.000000598 -0.000000703 -0.000003659 48 1 -0.000001086 0.000001649 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004353 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000084 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 7.28D-12 DEPred=-2.45D-11 R=-2.97D-01 Trust test=-2.97D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.51318966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43306 0.56694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.959911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632370 2.627218 2 9 0 -3.562717 -1.019392 1.751026 3 9 0 -6.953506 -0.906463 -1.481392 4 8 0 -0.769919 0.276132 -1.203119 5 7 0 -2.139456 1.986225 0.764319 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855723 2.696816 -0.348935 8 7 0 -3.727025 3.486206 0.631612 9 7 0 8.614129 0.926844 -1.746307 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582248 0.305329 12 6 0 -1.382474 0.793795 1.068548 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536016 -0.888551 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804113 0.467461 17 6 0 -3.417752 -0.207619 -1.772131 18 6 0 2.656133 -0.963916 1.077845 19 6 0 -5.274464 -0.974717 0.158351 20 6 0 -4.752258 -0.367603 -2.134345 21 6 0 -3.261646 2.458893 1.325459 22 6 0 2.412125 -1.233182 2.402277 23 6 0 -5.660248 -0.748765 -1.156408 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836589 3.584769 -0.383131 26 6 0 5.139769 -0.644751 1.221757 27 6 0 3.983329 -0.109718 -0.833259 28 6 0 6.342745 -0.258780 0.652452 29 6 0 5.180909 0.277412 -1.414439 30 6 0 6.368264 0.205825 -0.671543 31 6 0 7.606039 0.603033 -1.263880 32 1 0 -1.530800 -2.008693 1.069481 33 1 0 -0.332061 1.063932 1.199495 34 1 0 -1.766364 0.383441 2.001126 35 1 0 -0.133946 -2.135056 -1.652022 36 1 0 -1.794043 -2.674795 -1.326889 37 1 0 -0.424288 -3.510972 -0.570042 38 1 0 -0.985779 1.225717 -1.277561 39 1 0 -2.686394 0.084270 -2.517596 40 1 0 -5.988679 -1.270786 0.917950 41 1 0 -5.088636 -0.201821 -3.152058 42 1 0 -3.687845 2.036032 2.224126 43 1 0 3.095440 -1.208803 3.239825 44 1 0 -2.900929 4.328221 -1.165545 45 1 0 5.137316 -1.016732 2.241292 46 1 0 3.057957 -0.056544 -1.396694 47 1 0 7.264297 -0.319340 1.222358 48 1 0 5.204643 0.636837 -2.438259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545418 4.266741 6.301802 0.000000 5 N 4.998343 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058258 4.821427 7 N 5.869594 4.597159 6.344561 2.787169 1.350844 8 N 7.094657 4.645482 5.845554 4.734479 2.188133 9 N 9.345173 12.817751 15.677450 9.422252 11.093472 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593711 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109469 6.391005 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331036 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554957 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884151 3.517132 5.730083 4.167356 1.340747 22 C 1.712500 6.014031 10.144194 5.040070 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854414 24 C 3.975696 7.624115 11.079010 5.079910 6.604501 25 C 7.016482 5.126421 6.190827 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453871 7.753606 27 C 4.966884 8.028004 10.984955 4.783204 6.665863 28 C 6.077045 9.995178 13.481953 7.370160 8.774982 29 C 6.285576 9.388976 12.192213 5.954579 7.826543 30 C 6.759459 10.295357 13.392631 7.158293 8.809814 31 C 8.183990 11.681739 14.639201 8.382554 10.049949 32 H 2.797388 2.360488 6.093242 3.311205 4.052525 33 H 3.241226 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292897 6.379516 3.357321 2.058593 35 H 4.400844 4.958015 6.931446 2.533733 5.181287 36 H 4.822374 3.916903 5.456274 3.126039 5.120310 37 H 3.893462 4.630881 7.088350 3.855179 5.911133 38 H 5.144988 4.566559 6.340465 0.976652 2.465486 39 H 6.427115 4.495236 4.501501 2.331853 3.832433 40 H 6.973151 2.577306 2.611602 5.841861 5.044624 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781117 3.094365 5.749233 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073366 6.613658 44 H 7.958090 6.127097 6.627597 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959230 8.009408 46 H 4.893489 7.393818 10.047832 3.847178 5.987987 47 H 6.780615 10.862495 14.484505 8.413450 9.693090 48 H 7.109493 9.856967 12.293003 6.111552 8.124848 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985542 2.255300 0.000000 9 N 7.603008 10.709960 12.826103 0.000000 10 C 3.191373 2.945079 4.383167 10.308532 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572413 2.419651 3.596792 10.386202 1.549796 13 C 4.631538 3.311427 4.126005 11.733789 1.531782 14 C 3.005299 5.365029 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152559 4.298461 12.859302 2.570149 17 C 5.440898 3.591818 4.417915 12.085273 2.544956 18 C 1.375836 5.982767 7.794063 6.859192 4.382545 19 C 6.832321 5.042349 4.745353 14.146967 3.860726 20 C 6.783245 4.579112 4.853192 13.434525 3.840059 21 C 6.065890 2.199277 1.324150 12.361915 3.507353 22 C 2.314976 6.420949 7.943365 7.767968 4.753128 23 C 7.360893 5.196003 4.986918 14.384487 4.326827 24 C 2.449016 6.709744 8.678903 5.391731 5.485050 25 C 6.431133 1.323528 1.353623 11.833923 4.039405 26 C 3.734807 7.910124 9.799648 4.832235 6.781904 27 C 2.828079 6.496594 8.632849 4.832435 5.530944 28 C 4.870237 8.772298 10.743632 3.509833 7.876984 29 C 4.212189 7.516848 9.686794 3.509829 6.824559 30 C 5.063536 8.599016 10.694577 2.592083 7.898124 31 C 6.457914 9.733755 11.846683 1.163544 9.214377 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999952 2.717626 4.209000 9.419706 2.165626 34 H 4.023502 3.298860 3.917513 11.049578 2.202773 35 H 2.764487 5.292403 7.051509 9.268923 2.819166 36 H 4.039540 5.460257 6.747598 11.021695 2.763188 37 H 3.252039 6.374522 7.830233 10.137593 3.497063 38 H 3.752555 1.945066 4.033508 9.615990 1.929756 39 H 5.199207 3.495496 4.751167 11.358108 2.709281 40 H 7.576730 5.867553 5.275039 15.005660 4.724238 41 H 7.518902 5.168300 5.456344 13.820846 4.711611 42 H 6.403632 3.227065 2.154215 12.974328 3.908379 43 H 3.358867 7.255831 8.682852 7.738116 5.766219 44 H 7.142469 2.102567 2.149698 12.020949 4.873413 45 H 4.093907 8.330805 10.071944 5.636192 7.082135 46 H 2.452415 5.729140 7.918402 5.653346 4.739136 47 H 5.836997 9.733495 11.646472 3.491130 8.862298 48 H 4.845975 7.645754 9.864974 3.491060 7.149318 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827328 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404541 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803879 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522172 24 C 4.924596 5.528350 6.982784 5.318053 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154005 6.680759 8.288422 6.583143 4.722122 27 C 5.200805 5.764117 6.971622 5.365787 4.115870 28 C 7.344291 7.807693 9.382832 7.655804 5.970289 29 C 6.562422 7.036325 8.237088 6.632498 5.501385 30 C 7.522430 7.965398 9.363139 7.679905 6.298551 31 C 8.895587 9.288163 10.656924 8.982966 7.708734 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188154 2.618101 34 H 2.745508 1.088790 2.860912 4.219359 3.077376 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479562 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568644 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339661 6.867387 8.570084 6.883494 4.849144 46 H 4.547180 5.149556 6.111818 4.615964 3.709172 47 H 8.285589 8.719482 10.374908 8.627782 6.868244 48 H 7.027730 7.464077 8.476808 6.967873 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090198 6.840836 4.147681 4.709697 22 C 6.648724 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709850 1.467735 9.232575 9.085672 25 C 4.603357 4.080352 7.279765 5.198591 4.728402 26 C 9.106824 9.076653 2.508191 10.473584 10.449518 27 C 8.053813 7.461037 2.478592 9.350842 8.835712 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370135 8.619754 3.758572 10.646892 9.980086 30 C 10.414482 9.856385 4.267149 11.731816 11.230967 31 C 11.754084 11.065236 5.695662 13.054478 12.426880 32 H 2.755096 3.857359 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613346 5.446781 5.718559 34 H 2.909061 4.160998 4.714478 4.188935 5.155749 35 H 4.550471 3.809570 4.075327 5.572141 4.968433 36 H 3.361565 2.986910 5.339843 4.148438 3.837467 37 H 4.552376 4.617141 4.323428 5.521535 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355177 1.084343 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590968 7.110535 3.981130 5.089863 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484118 4.605311 7.995027 5.958819 5.139723 45 H 9.245921 9.484273 2.740925 10.618172 10.833801 46 H 7.275059 6.488342 2.666108 8.525869 7.851136 47 H 11.234539 11.094396 4.655269 12.600879 12.476673 48 H 9.697473 8.689219 4.628206 10.915639 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860902 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229773 8.000703 0.000000 26 C 8.956960 3.029839 11.059243 1.403628 9.169885 27 C 7.984202 3.768229 9.670128 1.403630 7.769371 28 C 10.004150 4.411477 12.148411 2.425153 10.005272 29 C 9.140166 4.951301 10.892672 2.426028 8.733984 30 C 10.089573 5.212500 12.076068 2.799649 9.809676 31 C 11.324993 6.617336 13.335414 4.228187 10.895638 32 H 4.797987 4.233724 4.857400 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632136 3.889984 34 H 2.645731 4.498240 5.139479 5.982691 4.132621 35 H 6.304940 4.871673 5.719042 4.864291 6.452190 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697685 5.948856 5.370267 7.496910 38 H 3.670968 5.579708 5.075817 5.536905 3.128998 39 H 4.553989 7.206644 3.374994 7.310131 4.102680 40 H 4.638240 8.531010 2.164101 9.965668 5.933371 41 H 5.519552 9.390195 2.146743 9.746188 5.203551 42 H 1.080768 6.923086 4.803486 8.248575 3.149764 43 H 7.584810 1.081203 9.808189 2.945841 8.443524 44 H 3.135220 8.478627 5.778383 8.579166 1.081219 45 H 9.135715 2.738510 11.322701 2.164574 9.573116 46 H 7.326317 4.029114 8.748943 2.148171 7.002295 47 H 10.886904 5.076504 13.148642 3.409850 10.947490 48 H 9.442643 5.892870 11.027642 3.411086 8.807682 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732453 4.912447 6.826556 6.151756 7.009385 34 H 7.025616 6.429302 8.245546 7.742218 8.564280 35 H 6.188028 4.660936 7.125907 5.841586 6.979957 36 H 7.661229 6.340451 8.715632 7.574506 8.680478 37 H 6.510338 5.573590 7.606838 6.817851 7.743620 38 H 6.875142 5.164574 7.722431 6.240677 7.449119 39 H 8.704198 6.881848 9.575606 7.946616 9.241726 40 H 11.150182 10.190964 12.375729 11.515061 12.545951 41 H 11.133136 9.364073 12.047988 10.426531 11.729437 42 H 9.279984 8.532218 10.409085 9.746111 10.623553 43 H 2.927463 4.311189 4.259347 5.312268 5.292576 44 H 9.751025 8.197483 10.478130 9.043623 10.156580 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324306 3.300743 0.000000 34 H 9.927257 2.577937 1.778457 0.000000 35 H 8.219194 3.061658 4.289980 4.727908 0.000000 36 H 9.955384 2.501116 4.743215 4.519874 1.775655 37 H 9.049453 2.483797 4.906069 4.855773 1.774296 38 H 8.614363 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310802 4.507703 4.621126 3.491363 40 H 13.895608 4.521078 6.125969 4.662368 6.452101 41 H 12.859540 5.808991 6.569867 6.159167 5.525980 42 H 11.906782 4.727139 3.640897 2.544184 6.712130 43 H 6.626584 5.172264 4.590865 5.263721 5.934396 44 H 11.148231 6.857775 4.779966 5.184239 7.047468 45 H 4.583062 6.842581 5.943786 7.048331 6.647913 46 H 4.597578 5.563237 4.414509 5.917166 3.817545 47 H 2.673750 8.957177 7.721309 9.091382 8.142044 48 H 2.673390 8.041720 6.638581 8.268452 6.066472 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822041 0.000000 39 H 3.134727 4.672885 2.394301 0.000000 40 H 4.960395 6.180210 6.006812 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496619 5.224577 4.234970 43 H 6.849165 5.674818 6.556677 8.261328 9.376361 44 H 7.091788 8.242653 3.647723 4.459281 6.724881 45 H 7.970247 6.712398 7.409669 9.223321 11.207299 46 H 5.513802 4.974180 4.243841 5.854384 9.416665 47 H 9.700533 8.515489 8.757884 10.637969 13.290571 48 H 7.821998 7.237363 6.325766 7.910757 11.840338 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433086 7.587723 0.000000 44 H 5.408658 4.166922 9.274825 0.000000 45 H 11.589754 9.338261 2.281057 10.236623 0.000000 46 H 8.334830 7.936942 4.777701 7.401886 4.298911 47 H 13.105124 11.247254 4.716004 11.429511 2.459396 48 H 10.352026 10.137648 6.332122 8.997022 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356006194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813436959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 3018 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001245 -0.000001757 -0.000001443 2 9 0.000000858 -0.000001210 0.000001034 3 9 -0.000000713 0.000000878 0.000002713 4 8 -0.000000588 0.000000817 0.000000612 5 7 0.000000293 -0.000000440 0.000002298 6 7 -0.000000034 -0.000000204 -0.000001349 7 7 -0.000000247 0.000000132 0.000002759 8 7 0.000000210 -0.000000437 0.000004161 9 7 -0.000000957 0.000001221 -0.000003371 10 6 -0.000000049 0.000000034 0.000000553 11 6 0.000000238 -0.000000232 -0.000000504 12 6 0.000000473 -0.000000710 0.000001210 13 6 -0.000000239 0.000000245 0.000001166 14 6 -0.000000381 0.000000584 -0.000001262 15 6 0.000000550 -0.000000583 -0.000001241 16 6 0.000000274 -0.000000361 0.000001302 17 6 -0.000000810 0.000001104 0.000001557 18 6 0.000000506 -0.000000690 -0.000001931 19 6 0.000000100 -0.000000182 0.000001889 20 6 -0.000000984 0.000001341 0.000002032 21 6 0.000000696 -0.000001049 0.000003245 22 6 0.000001169 -0.000001591 -0.000001875 23 6 -0.000000491 0.000000685 0.000002220 24 6 0.000000234 -0.000000285 -0.000002249 25 6 -0.000000102 0.000000177 0.000003650 26 6 0.000000656 -0.000000771 -0.000002800 27 6 -0.000000382 0.000000606 -0.000001969 28 6 0.000000322 -0.000000415 -0.000003044 29 6 -0.000000809 0.000000999 -0.000002291 30 6 -0.000000525 0.000000440 -0.000002730 31 6 -0.000000141 0.000001053 -0.000003394 32 1 0.000000546 -0.000000743 -0.000000603 33 1 0.000000549 -0.000000820 0.000000886 34 1 0.000000964 -0.000001349 0.000001121 35 1 -0.000000748 0.000001071 -0.000001329 36 1 -0.000000589 0.000000838 -0.000000901 37 1 -0.000000215 0.000000353 -0.000002101 38 1 -0.000000596 0.000000779 0.000001290 39 1 -0.000001193 0.000001612 0.000001353 40 1 0.000000453 -0.000000692 0.000002020 41 1 -0.000001480 0.000002005 0.000002307 42 1 0.000001040 -0.000001517 0.000003118 43 1 0.000001587 -0.000002124 -0.000002197 44 1 -0.000000609 0.000000734 0.000004266 45 1 0.000001082 -0.000001450 -0.000003080 46 1 -0.000000649 0.000000956 -0.000001439 47 1 0.000000615 -0.000000739 -0.000003637 48 1 -0.000001131 0.000001689 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004266 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000041 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 4.14D-11 DEPred=-2.96D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.08987360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.089386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632404 2.627215 2 9 0 -3.562713 -1.019369 1.751037 3 9 0 -6.953516 -0.906452 -1.481366 4 8 0 -0.769920 0.276103 -1.203138 5 7 0 -2.139433 1.986226 0.764294 6 7 0 1.556490 -1.068170 0.257569 7 7 0 -1.855704 2.696802 -0.348972 8 7 0 -3.726983 3.486227 0.631592 9 7 0 8.614109 0.926909 -1.746283 10 6 0 -1.497958 -0.215971 -0.101474 11 6 0 -0.872976 -1.582260 0.305330 12 6 0 -1.382459 0.793792 1.068528 13 6 0 -2.971775 -0.418668 -0.466349 14 6 0 -0.802252 -2.536039 -0.888541 15 6 0 0.489476 -1.405545 0.914394 16 6 0 -3.934363 -0.804101 0.467471 17 6 0 -3.417759 -0.207638 -1.772131 18 6 0 2.656128 -0.963930 1.077845 19 6 0 -5.274467 -0.974699 0.158370 20 6 0 -4.752267 -0.367617 -2.134337 21 6 0 -3.261609 2.458914 1.325442 22 6 0 2.412123 -1.233211 2.402276 23 6 0 -5.660255 -0.748760 -1.156390 24 6 0 3.943303 -0.572076 0.491434 25 6 0 -2.836558 3.584767 -0.383164 26 6 0 5.139768 -0.644793 1.221746 27 6 0 3.983311 -0.109662 -0.833236 28 6 0 6.342741 -0.258806 0.652446 29 6 0 5.180888 0.277484 -1.414410 30 6 0 6.368250 0.205857 -0.671529 31 6 0 7.606022 0.603083 -1.263860 32 1 0 -1.530808 -2.008696 1.069486 33 1 0 -0.332043 1.063923 1.199468 34 1 0 -1.766347 0.383449 2.001112 35 1 0 -0.133951 -2.135090 -1.652014 36 1 0 -1.794053 -2.674813 -1.326882 37 1 0 -0.424308 -3.510996 -0.570023 38 1 0 -0.985774 1.225689 -1.277587 39 1 0 -2.686401 0.084236 -2.517602 40 1 0 -5.988680 -1.270753 0.917975 41 1 0 -5.088649 -0.201846 -3.152050 42 1 0 -3.687802 2.036069 2.224120 43 1 0 3.095440 -1.208837 3.239822 44 1 0 -2.900898 4.328213 -1.165585 45 1 0 5.137321 -1.016821 2.241264 46 1 0 3.057934 -0.056457 -1.396660 47 1 0 7.264298 -0.319399 1.222340 48 1 0 5.204615 0.636954 -2.438215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545434 4.266742 6.301802 0.000000 5 N 4.998362 3.468859 6.048633 2.944634 0.000000 6 N 2.562168 5.332829 8.687361 3.058254 4.821405 7 N 5.869617 4.597155 6.344559 2.787168 1.350844 8 N 7.094674 4.645486 5.845574 4.734485 2.188133 9 N 9.345172 12.817731 15.677447 9.422238 11.093413 10 C 3.815719 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105093 6.373537 2.395748 3.814270 12 C 3.593730 2.916655 6.358417 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826798 14 C 3.952743 4.109477 6.391013 2.829869 4.997078 15 C 1.749150 4.155639 7.834979 2.982945 4.293926 16 C 5.235168 1.353516 3.594958 3.737844 3.331036 17 C 6.233386 3.618374 3.615863 2.751146 3.588956 18 C 2.536709 6.255416 9.944753 4.298647 5.639072 19 C 6.554955 2.338522 2.347892 4.869204 4.354613 20 C 7.394584 4.115331 2.358433 4.140120 4.557361 21 C 5.884166 3.517136 5.730099 4.167361 1.340746 22 C 1.712500 6.014025 10.144192 5.040083 5.810716 23 C 7.506174 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624103 11.079008 5.079907 6.604471 25 C 7.016503 5.126420 6.190835 3.986303 2.087577 26 C 4.702662 8.726604 12.394466 6.453877 7.753598 27 C 4.966882 8.027983 10.984950 4.783184 6.665797 28 C 6.077045 9.995167 13.481953 7.370161 8.774962 29 C 6.285574 9.388953 12.192209 5.954558 7.826471 30 C 6.759458 10.295340 13.392629 7.158283 8.809765 31 C 8.183989 11.681720 14.639199 8.382542 10.049895 32 H 2.797385 2.360490 6.093238 3.311205 4.052526 33 H 3.241250 3.883499 7.410341 2.566108 2.075254 34 H 3.293709 2.292894 6.379515 3.357321 2.058593 35 H 4.400834 4.958023 6.931460 2.533732 5.181288 36 H 4.822367 3.916917 5.456283 3.126031 5.120311 37 H 3.893445 4.630887 7.088354 3.855178 5.911134 38 H 5.145008 4.566559 6.340464 0.976652 2.465486 39 H 6.427121 4.495236 4.501501 2.331851 3.832438 40 H 6.973148 2.577305 2.611602 5.841861 5.044624 41 H 8.347288 5.199720 2.601035 4.762155 5.368732 42 H 5.781129 3.094375 5.749255 4.832971 2.128620 43 H 2.449358 6.825202 11.106871 6.073381 6.613665 44 H 7.958112 6.127096 6.627604 4.578435 3.128764 45 H 4.435178 8.713835 12.651423 6.959243 8.009425 46 H 4.893487 7.393792 10.047826 3.847144 5.987896 47 H 6.780615 10.862487 14.484505 8.413455 9.693083 48 H 7.109491 9.856940 12.292998 6.111522 8.124755 6 7 8 9 10 6 N 0.000000 7 N 5.117223 0.000000 8 N 6.985521 2.255300 0.000000 9 N 7.603009 10.709902 12.826026 0.000000 10 C 3.191364 2.945078 4.383173 10.308515 0.000000 11 C 2.483722 4.438945 5.825922 10.025459 1.556547 12 C 3.572391 2.419651 3.596792 10.386157 1.549796 13 C 4.631533 3.311426 4.126017 11.733777 1.531782 14 C 3.005307 5.365027 6.865314 10.069538 2.546801 15 C 1.297597 4.891340 6.464359 8.861670 2.529223 16 C 5.501206 4.152556 4.298472 12.859287 2.570149 17 C 5.440896 3.591820 4.417934 12.085268 2.544956 18 C 1.375835 5.982758 7.794045 6.859192 4.382541 19 C 6.832317 5.042346 4.745367 14.146956 3.860726 20 C 6.783244 4.579112 4.853214 13.434523 3.840060 21 C 6.065868 2.199277 1.324150 12.361845 3.507359 22 C 2.314976 6.420959 7.943364 7.767966 4.753133 23 C 7.360891 5.196001 4.986937 14.384482 4.326827 24 C 2.449016 6.709719 8.678868 5.391731 5.485041 25 C 6.431115 1.323528 1.353623 11.833853 4.039408 26 C 3.734804 7.910122 9.799636 4.832235 6.781902 27 C 2.828083 6.496526 8.632773 4.832435 5.530921 28 C 4.870236 8.772283 10.743604 3.509834 7.876978 29 C 4.212192 7.516774 9.686708 3.509829 6.824536 30 C 5.063536 8.598969 10.694516 2.592083 7.898109 31 C 6.457915 9.733701 11.846613 1.163544 9.214361 32 H 3.327944 4.925372 5.933727 10.930036 2.141515 33 H 2.999925 2.717628 4.208997 9.419652 2.165626 34 H 4.023480 3.298860 3.917513 11.049534 2.202772 35 H 2.764492 5.292403 7.051520 9.268942 2.819168 36 H 4.039545 5.460252 6.747611 11.021712 2.763187 37 H 3.252056 6.374520 7.830240 10.137631 3.497063 38 H 3.752546 1.945065 4.033512 9.615961 1.929756 39 H 5.199206 3.495499 4.751187 11.358106 2.709280 40 H 7.576725 5.867549 5.275049 15.005647 4.724238 41 H 7.518903 5.168301 5.456369 13.820849 4.711611 42 H 6.403610 3.227065 2.154214 12.974257 3.908387 43 H 3.358868 7.255845 8.682853 7.738111 5.766225 44 H 7.142452 2.102567 2.149698 12.020876 4.873416 45 H 4.093902 8.330829 10.071960 5.636193 7.082140 46 H 2.452422 5.729042 7.918302 5.653346 4.739104 47 H 5.836995 9.733495 11.646459 3.491131 8.862297 48 H 4.845979 7.645654 9.864862 3.491059 7.149288 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520792 2.520285 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892228 3.854950 2.489408 0.000000 16 C 3.162897 3.070301 1.395405 3.827336 4.486851 17 C 3.561089 3.635197 1.395887 3.611517 4.890693 18 C 3.665199 4.404526 5.861325 4.277686 2.217232 19 C 4.445655 4.370775 2.449864 4.851238 5.829257 20 C 4.740911 4.791954 2.440275 4.675112 6.152067 21 C 4.803883 2.523855 3.402205 5.991637 5.401263 22 C 3.912913 4.504051 6.154579 4.781113 2.437224 23 C 5.074386 5.062536 2.795182 5.183271 6.522171 24 C 4.924596 5.528324 6.982778 5.318061 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135909 26 C 6.154002 6.680751 8.288421 6.583139 4.722120 27 C 5.200808 5.764063 6.971608 5.365816 4.115872 28 C 7.344289 7.807675 9.382828 7.655805 5.970287 29 C 6.562425 7.036269 8.237073 6.632527 5.501387 30 C 7.522431 7.965359 9.363129 7.679921 6.298551 31 C 8.895588 9.288121 10.656913 8.982985 7.708735 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618097 34 H 2.745506 1.088790 2.860911 4.219358 3.077369 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686584 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728879 39 H 3.746287 3.881246 2.131194 3.615203 4.907570 40 H 5.161667 5.049979 3.426969 5.635910 6.479560 41 H 5.624138 5.704422 3.426537 5.380068 7.007164 42 H 4.969638 2.862386 3.711745 6.238527 5.568639 43 H 4.949648 5.364384 7.153403 5.830682 3.498194 44 H 6.419482 4.448489 4.798628 7.183245 6.978318 45 H 6.339655 6.867398 8.570087 6.883475 4.849139 46 H 4.547186 5.149482 6.111797 4.616010 3.709176 47 H 8.285587 8.719475 10.374908 8.627777 6.868242 48 H 7.027735 7.464006 8.476789 6.967914 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620625 6.751773 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440347 4.090214 6.840817 4.147693 4.709715 22 C 6.648721 7.243272 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613961 1.388695 1.387837 24 C 7.881119 7.709849 1.467735 9.232568 9.085671 25 C 4.603360 4.080363 7.279752 5.198595 4.728413 26 C 9.106819 9.076655 2.508191 10.473580 10.449520 27 C 8.053798 7.461029 2.478592 9.350830 8.835708 28 C 10.293223 10.057263 3.777470 11.649727 11.440158 29 C 9.370118 8.619747 3.758572 10.646880 9.980082 30 C 10.414469 9.856382 4.267149 11.731807 11.230965 31 C 11.754070 11.065231 5.695662 13.054468 12.426878 32 H 2.755095 3.857354 4.315326 3.989268 4.830675 33 H 4.123354 4.468659 3.613328 5.446781 5.718561 34 H 2.909059 4.160998 4.714460 4.188934 5.155750 35 H 4.550482 3.809579 4.075327 5.572154 4.968445 36 H 3.361576 2.986908 5.339845 4.148450 3.837469 37 H 4.552380 4.617140 4.323436 5.521540 5.573073 38 H 3.982393 2.865929 4.858595 5.029569 4.178410 39 H 3.355177 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348607 4.590987 7.110512 3.981149 5.089885 43 H 7.567554 8.279120 2.219712 8.922192 9.548599 44 H 5.484120 4.605321 7.995016 5.958822 5.139734 45 H 9.245921 9.484277 2.740923 10.618171 10.833804 46 H 7.275038 6.488330 2.666108 8.525854 7.851130 47 H 11.234535 11.094398 4.655269 12.600876 12.476676 48 H 9.697452 8.689208 4.628207 10.915623 10.012043 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711918 8.835275 0.000000 24 C 7.860867 2.536322 9.745505 0.000000 25 C 2.089868 7.649853 5.229780 8.000674 0.000000 26 C 8.956946 3.029840 11.059242 1.403628 9.169879 27 C 7.984131 3.768227 9.670121 1.403630 7.769298 28 C 10.004122 4.411477 12.148410 2.425153 10.005252 29 C 9.140087 4.951298 10.892665 2.426028 8.733902 30 C 10.089516 5.212498 12.076064 2.799648 9.809622 31 C 11.324928 6.617335 13.335409 4.228187 10.895574 32 H 4.797992 4.233723 4.857396 5.688929 5.924695 33 H 3.247188 3.775450 6.101290 4.632104 3.889984 34 H 2.645731 4.498237 5.139478 5.982664 4.132621 35 H 6.304948 4.871667 5.719055 4.864297 6.452196 36 H 5.961854 5.803167 4.322762 6.375346 6.415588 37 H 6.876256 4.697681 5.948859 5.370286 7.496914 38 H 3.670972 5.579721 5.075816 5.536894 3.129001 39 H 4.554004 7.206651 3.374994 7.310132 4.102694 40 H 4.638250 8.531005 2.164101 9.965660 5.933372 41 H 5.519571 9.390199 2.146743 9.746190 5.203565 42 H 1.080768 6.923079 4.803508 8.248538 3.149764 43 H 7.584809 1.081203 9.808188 2.945840 8.443534 44 H 3.135220 8.478636 5.778389 8.579139 1.081219 45 H 9.135726 2.738513 11.322701 2.164574 9.573139 46 H 7.326224 4.029111 8.748934 2.148172 7.002194 47 H 10.886890 5.076505 13.148642 3.409850 10.947486 48 H 9.442542 5.892867 11.027633 3.411086 8.807571 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810286 6.134509 8.076436 7.512871 8.386328 33 H 5.732444 4.912379 6.826535 6.151687 7.009338 34 H 7.025604 6.429251 8.245526 7.742164 8.564241 35 H 6.188020 4.660966 7.125904 5.841616 6.979971 36 H 7.661224 6.340475 8.715632 7.574531 8.680492 37 H 6.510337 5.573639 7.606847 6.817902 7.743651 38 H 6.875146 5.164535 7.722428 6.240636 7.449096 39 H 8.704202 6.881842 9.575609 7.946611 9.241725 40 H 11.150177 10.190951 12.375722 11.515047 12.545940 41 H 11.133140 9.364073 12.047992 10.426531 11.729439 42 H 9.279966 8.532149 10.409054 9.746035 10.623495 43 H 2.927465 4.311184 4.259347 5.312262 5.292571 44 H 9.751023 8.197410 10.478112 9.043539 10.156526 45 H 1.085277 3.406938 2.133534 3.878283 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324255 3.300745 0.000000 34 H 9.927215 2.577938 1.778457 0.000000 35 H 8.219211 3.061658 4.289973 4.727905 0.000000 36 H 9.955400 2.501118 4.743212 4.519876 1.775655 37 H 9.049489 2.483796 4.906067 4.855771 1.774296 38 H 8.614336 4.033244 2.566970 3.473979 3.487210 39 H 10.381476 4.310796 4.507704 4.621126 3.491368 40 H 13.895596 4.521077 6.125969 4.662366 6.452114 41 H 12.859543 5.808985 6.569869 6.159167 5.525991 42 H 11.906717 4.727147 3.640893 2.544184 6.712141 43 H 6.626580 5.172263 4.590874 5.263721 5.934389 44 H 11.148167 6.857777 4.779967 5.184239 7.047474 45 H 4.583063 6.842575 5.943802 7.048338 6.647890 46 H 4.597579 5.563243 4.414416 5.917099 3.817598 47 H 2.673750 8.957175 7.721301 9.091371 8.142035 48 H 2.673390 8.041726 6.638495 8.268386 6.066517 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983674 4.822040 0.000000 39 H 3.134717 4.672881 2.394302 0.000000 40 H 4.960410 6.180216 6.006811 4.954213 0.000000 41 H 4.505682 6.274824 4.731284 2.501032 4.303223 42 H 6.195830 7.016235 4.496623 5.224594 4.234987 43 H 6.849162 5.674811 6.556693 8.261335 9.376356 44 H 7.091791 8.242656 3.647725 4.459293 6.724881 45 H 7.970229 6.712374 7.409687 9.223327 11.207296 46 H 5.513841 4.974251 4.243778 5.854374 9.416649 47 H 9.700527 8.515487 8.757889 10.637974 13.290566 48 H 7.822034 7.237430 6.325708 7.910748 11.840321 41 42 43 44 45 41 H 0.000000 42 H 5.989477 0.000000 43 H 10.433091 7.587717 0.000000 44 H 5.408671 4.166922 9.274837 0.000000 45 H 11.589758 9.338267 2.281067 10.236649 0.000000 46 H 8.334828 7.936855 4.777694 7.401784 4.298912 47 H 13.105129 11.247235 4.716006 11.429509 2.459397 48 H 10.352026 10.137553 6.332114 8.996906 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359340067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0816771216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2245 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2482 1003. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001406 -0.000001722 -0.000001124 2 9 0.000000919 -0.000001208 0.000001022 3 9 -0.000000564 0.000000904 0.000002735 4 8 -0.000000562 0.000000803 0.000000751 5 7 0.000000642 -0.000000573 0.000002209 6 7 0.000000380 -0.000000190 -0.000001466 7 7 -0.000000234 0.000000289 0.000002703 8 7 0.000000229 -0.000000517 0.000004067 9 7 -0.000000650 0.000001290 -0.000003504 10 6 -0.000000101 0.000000237 0.000000422 11 6 0.000000144 -0.000000454 -0.000000685 12 6 0.000000381 -0.000000837 0.000001191 13 6 -0.000000122 0.000000217 0.000001439 14 6 -0.000000392 0.000000674 -0.000001260 15 6 0.000000278 -0.000000595 -0.000001317 16 6 0.000000312 -0.000000357 0.000001329 17 6 -0.000000863 0.000001151 0.000001406 18 6 0.000000847 -0.000000559 -0.000001656 19 6 0.000000053 -0.000000191 0.000001842 20 6 -0.000000906 0.000001366 0.000001988 21 6 0.000000264 -0.000000694 0.000003215 22 6 0.000001155 -0.000001531 -0.000002286 23 6 -0.000000752 0.000000604 0.000002257 24 6 0.000000110 -0.000000357 -0.000002173 25 6 -0.000000080 0.000000080 0.000003749 26 6 0.000000197 -0.000000771 -0.000002925 27 6 -0.000000383 0.000000429 -0.000001542 28 6 0.000000437 -0.000000337 -0.000003136 29 6 -0.000000754 0.000001026 -0.000002412 30 6 -0.000000223 0.000000492 -0.000002790 31 6 -0.000000739 0.000000881 -0.000003131 32 1 0.000000482 -0.000000753 -0.000000563 33 1 0.000000624 -0.000000856 0.000000863 34 1 0.000000985 -0.000001317 0.000001186 35 1 -0.000000760 0.000001058 -0.000001331 36 1 -0.000000594 0.000000839 -0.000000893 37 1 -0.000000193 0.000000338 -0.000002086 38 1 -0.000000636 0.000000796 0.000001303 39 1 -0.000001209 0.000001640 0.000001308 40 1 0.000000460 -0.000000697 0.000002004 41 1 -0.000001465 0.000002010 0.000002329 42 1 0.000001064 -0.000001651 0.000003195 43 1 0.000001435 -0.000002160 -0.000002285 44 1 -0.000000602 0.000000700 0.000004307 45 1 0.000001129 -0.000001380 -0.000003125 46 1 -0.000000646 0.000000946 -0.000001481 47 1 0.000000602 -0.000000710 -0.000003645 48 1 -0.000001105 0.000001646 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004307 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000070 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -6.37D-12 DEPred=-1.09D-11 R= 5.84D-01 Trust test= 5.84D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.59992842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 -0.00000 0.00000 0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 -0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00624 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 -0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01152 -0.00000 0.00000 -0.00001 -0.00001 -1.01153 D11 1.06850 -0.00000 0.00000 -0.00001 -0.00001 1.06849 D12 3.13629 -0.00000 0.00000 -0.00001 -0.00001 3.13628 D13 1.94745 -0.00000 0.00000 -0.00003 -0.00003 1.94742 D14 -2.25571 -0.00000 0.00000 -0.00003 -0.00003 -2.25574 D15 -0.18792 -0.00000 0.00000 -0.00003 -0.00003 -0.18795 D16 -0.02033 0.00000 0.00000 -0.00000 -0.00000 -0.02033 D17 3.12998 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D18 -2.99393 0.00000 0.00000 0.00001 0.00001 -2.99392 D19 0.15638 0.00000 0.00000 0.00001 0.00001 0.15639 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12699 -0.00000 0.00000 -0.00000 -0.00000 3.12699 D22 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D23 -3.12781 -0.00000 0.00000 -0.00001 -0.00001 -3.12781 D24 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D25 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D26 0.01765 -0.00000 0.00000 0.00000 0.00000 0.01766 D27 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D28 -0.00968 0.00000 0.00000 0.00000 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0.00000 -3.14084 D83 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12645 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D87 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96798 -0.00000 0.00000 -0.00005 -0.00005 -2.96803 D90 0.17564 -0.00000 0.00000 -0.00005 -0.00005 0.17558 D91 0.18813 -0.00000 0.00000 -0.00006 -0.00006 0.18807 D92 -2.95144 -0.00000 0.00000 -0.00006 -0.00006 -2.95150 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02237 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.570592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632337 2.627222 2 9 0 -3.562720 -1.019408 1.751018 3 9 0 -6.953496 -0.906475 -1.481414 4 8 0 -0.769917 0.276158 -1.203101 5 7 0 -2.139477 1.986226 0.764342 6 7 0 1.556503 -1.068158 0.257565 7 7 0 -1.855740 2.696829 -0.348904 8 7 0 -3.727065 3.486185 0.631627 9 7 0 8.614148 0.926787 -1.746327 10 6 0 -1.497961 -0.215946 -0.101456 11 6 0 -0.872965 -1.582236 0.305328 12 6 0 -1.382487 0.793799 1.068565 13 6 0 -2.971771 -0.418655 -0.466349 14 6 0 -0.802234 -2.535995 -0.888559 15 6 0 0.489485 -1.405515 0.914392 16 6 0 -3.934363 -0.804121 0.467453 17 6 0 -3.417746 -0.207603 -1.772131 18 6 0 2.656138 -0.963903 1.077844 19 6 0 -5.274461 -0.974732 0.158336 20 6 0 -4.752249 -0.367594 -2.134352 21 6 0 -3.261680 2.458873 1.325471 22 6 0 2.412126 -1.233155 2.402279 23 6 0 -5.660241 -0.748772 -1.156423 24 6 0 3.943318 -0.572075 0.491428 25 6 0 -2.836617 3.584768 -0.383105 26 6 0 5.139771 -0.644722 1.221765 27 6 0 3.983344 -0.109760 -0.833276 28 6 0 6.342750 -0.258765 0.652455 29 6 0 5.180926 0.277355 -1.414461 30 6 0 6.368277 0.205797 -0.671556 31 6 0 7.606055 0.602989 -1.263897 32 1 0 -1.530794 -2.008690 1.069478 33 1 0 -0.332076 1.063943 1.199517 34 1 0 -1.766377 0.383437 2.001140 35 1 0 -0.133943 -2.135025 -1.652030 36 1 0 -1.794035 -2.674778 -1.326895 37 1 0 -0.424272 -3.510951 -0.570058 38 1 0 -0.985783 1.225742 -1.277537 39 1 0 -2.686387 0.084298 -2.517590 40 1 0 -5.988677 -1.270812 0.917929 41 1 0 -5.088624 -0.201805 -3.152065 42 1 0 -3.687884 2.035997 2.224129 43 1 0 3.095439 -1.208771 3.239828 44 1 0 -2.900958 4.328227 -1.165513 45 1 0 5.137314 -1.016667 2.241312 46 1 0 3.057975 -0.056608 -1.396720 47 1 0 7.264298 -0.319303 1.222369 48 1 0 5.204666 0.636746 -2.438293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686015 0.000000 4 O 4.545403 4.266739 6.301803 0.000000 5 N 4.998324 3.468860 6.048629 2.944632 0.000000 6 N 2.562168 5.332844 8.687363 3.058262 4.821447 7 N 5.869574 4.597160 6.344564 2.787169 1.350844 8 N 7.094641 4.645473 5.845534 4.734472 2.188134 9 N 9.345175 12.817769 15.677454 9.422266 11.093525 10 C 3.815698 2.887982 5.669565 1.409198 2.451674 11 C 2.840250 3.105089 6.373535 2.395747 3.814271 12 C 3.593694 2.916655 6.358416 2.409079 1.444807 13 C 4.998472 2.372097 4.137929 2.423578 2.826794 14 C 3.952762 4.109463 6.390997 2.829873 4.997077 15 C 1.749151 4.155646 7.834979 2.982934 4.293933 16 C 5.235165 1.353516 3.594958 3.737843 3.331035 17 C 6.233376 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255433 9.944756 4.298642 5.639102 19 C 6.554957 2.338523 2.347892 4.869205 4.354612 20 C 7.394578 4.115330 2.358433 4.140122 4.557354 21 C 5.884137 3.517124 5.730067 4.167350 1.340747 22 C 1.712500 6.014035 10.144194 5.040059 5.810709 23 C 7.506173 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624126 11.079011 5.079913 6.604527 25 C 7.016463 5.126417 6.190819 3.986295 2.087577 26 C 4.702662 8.726618 12.394467 6.453868 7.753617 27 C 4.966884 8.028021 10.984958 4.783220 6.665919 28 C 6.077046 9.995187 13.481954 7.370161 8.775003 29 C 6.285577 9.388994 12.192216 5.954596 7.826603 30 C 6.759460 10.295372 13.392634 7.158303 8.809858 31 C 8.183992 11.681756 14.639205 8.382567 10.049999 32 H 2.797391 2.360487 6.093244 3.311205 4.052524 33 H 3.241204 3.883499 7.410339 2.566103 2.075254 34 H 3.293680 2.292899 6.379518 3.357321 2.058593 35 H 4.400854 4.958008 6.931431 2.533733 5.181286 36 H 4.822381 3.916893 5.456263 3.126047 5.120309 37 H 3.893478 4.630878 7.088345 3.855179 5.911133 38 H 5.144971 4.566558 6.340466 0.976651 2.465485 39 H 6.427109 4.495236 4.501501 2.331855 3.832430 40 H 6.973153 2.577306 2.611602 5.841861 5.044624 41 H 8.347282 5.199720 2.601035 4.762157 5.368724 42 H 5.781105 3.094350 5.749210 4.832957 2.128620 43 H 2.449355 6.825210 11.106872 6.073353 6.613651 44 H 7.958070 6.127095 6.627590 4.578429 3.128764 45 H 4.435178 8.713839 12.651423 6.959221 8.009400 46 H 4.893490 7.393839 10.047836 3.847205 5.988060 47 H 6.780615 10.862502 14.484505 8.413447 9.693102 48 H 7.109494 9.856989 12.293008 6.111576 8.124924 6 7 8 9 10 6 N 0.000000 7 N 5.117259 0.000000 8 N 6.985561 2.255301 0.000000 9 N 7.603008 10.710014 12.826173 0.000000 10 C 3.191382 2.945080 4.383160 10.308549 0.000000 11 C 2.483722 4.438948 5.825912 10.025458 1.556548 12 C 3.572432 2.419651 3.596791 10.386242 1.549796 13 C 4.631542 3.311428 4.125990 11.733801 1.531782 14 C 3.005292 5.365030 6.865293 10.069502 2.546801 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501216 4.152561 4.298448 12.859315 2.570148 17 C 5.440899 3.591819 4.417896 12.085279 2.544956 18 C 1.375836 5.982777 7.794080 6.859193 4.382549 19 C 6.832324 5.042352 4.745337 14.146978 3.860725 20 C 6.783245 4.579113 4.853170 13.434528 3.840059 21 C 6.065910 2.199278 1.324149 12.361979 3.507347 22 C 2.314975 6.420940 7.943365 7.767970 4.753124 23 C 7.360894 5.196006 4.986898 14.384493 4.326827 24 C 2.449015 6.709767 8.678935 5.391733 5.485058 25 C 6.431150 1.323528 1.353623 11.833987 4.039400 26 C 3.734808 7.910129 9.799665 4.832235 6.781907 27 C 2.828077 6.496650 8.632912 4.832436 5.530962 28 C 4.870238 8.772314 10.743662 3.509834 7.876990 29 C 4.212187 7.516910 9.686866 3.509830 6.824578 30 C 5.063535 8.599058 10.694632 2.592084 7.898138 31 C 6.457914 9.733804 11.846748 1.163544 9.214393 32 H 3.327943 4.925373 5.933715 10.930033 2.141516 33 H 2.999977 2.717623 4.209003 9.419752 2.165625 34 H 4.023520 3.298860 3.917513 11.049617 2.202774 35 H 2.764483 5.292403 7.051497 9.268909 2.819165 36 H 4.039536 5.460260 6.747584 11.021681 2.763190 37 H 3.252025 6.374523 7.830223 10.137562 3.497063 38 H 3.752564 1.945066 4.033502 9.616018 1.929756 39 H 5.199208 3.495496 4.751149 11.358113 2.709282 40 H 7.576734 5.867556 5.275025 15.005672 4.724237 41 H 7.518901 5.168301 5.456322 13.820846 4.711611 42 H 6.403651 3.227065 2.154215 12.974392 3.908370 43 H 3.358867 7.255818 8.682850 7.738120 5.766213 44 H 7.142485 2.102567 2.149697 12.021015 4.873410 45 H 4.093911 8.330791 10.071940 5.636191 7.082132 46 H 2.452409 5.729217 7.918481 5.653348 4.739162 47 H 5.836999 9.733501 11.646492 3.491130 8.862301 48 H 4.845972 7.645837 9.865066 3.491061 7.149343 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060765 0.000000 15 C 1.502818 2.892236 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395405 3.827321 4.486854 17 C 3.561090 3.635195 1.395888 3.611511 4.890691 18 C 3.665200 4.404554 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851221 5.829260 20 C 4.740911 4.791952 2.440275 4.675103 6.152065 21 C 4.803875 2.523854 3.402181 5.991620 5.401270 22 C 3.912913 4.504045 6.154575 4.781120 2.437224 23 C 5.074385 5.062536 2.795183 5.183257 6.522171 24 C 4.924596 5.528373 6.982789 5.318045 3.578056 25 C 5.570260 3.465740 4.006569 6.469771 6.135909 26 C 6.154006 6.680769 8.288423 6.583145 4.722123 27 C 5.200802 5.764162 6.971634 5.365764 4.115868 28 C 7.344292 7.807710 9.382836 7.655801 5.970290 29 C 6.562420 7.036372 8.237100 6.632474 5.501384 30 C 7.522430 7.965432 9.363148 7.679891 6.298551 31 C 8.895587 9.288201 10.656934 8.982951 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618106 34 H 2.745511 1.088790 2.860914 4.219361 3.077382 35 H 2.164019 4.187900 3.522078 1.090998 2.739958 36 H 2.169371 4.235402 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418294 2.703001 3.786246 3.728872 39 H 3.746291 3.881244 2.131196 3.615205 4.907567 40 H 5.161663 5.049980 3.426969 5.635892 6.479564 41 H 5.624138 5.704419 3.426537 5.380060 7.007160 42 H 4.969625 2.862383 3.711712 6.238502 5.568647 43 H 4.949647 5.364373 7.153396 5.830691 3.498193 44 H 6.419478 4.448488 4.798617 7.183236 6.978317 45 H 6.339666 6.867381 8.570082 6.883507 4.849147 46 H 4.547175 5.149614 6.111834 4.615929 3.709168 47 H 8.285591 8.719493 10.374910 8.627785 6.868245 48 H 7.027726 7.464135 8.476825 6.967841 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751772 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440324 4.090182 6.840855 4.147666 4.709680 22 C 6.648725 7.243264 1.373377 8.011597 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709851 1.467735 9.232580 9.085671 25 C 4.603352 4.080342 7.279777 5.198585 4.728391 26 C 9.106827 9.076651 2.508191 10.473587 10.449516 27 C 8.053826 7.461042 2.478592 9.350852 8.835715 28 C 10.293235 10.057262 3.777471 11.649737 11.440155 29 C 9.370149 8.619761 3.758571 10.646903 9.980089 30 C 10.414492 9.856389 4.267150 11.731825 11.230968 31 C 11.754096 11.065240 5.695663 13.054487 12.426882 32 H 2.755097 3.857362 4.315327 3.989272 4.830682 33 H 4.123354 4.468655 3.613363 5.446781 5.718558 34 H 2.909064 4.161000 4.714493 4.188938 5.155751 35 H 4.550462 3.809559 4.075328 5.572129 4.968420 36 H 3.361555 2.986909 5.339842 4.148426 3.837462 37 H 4.552372 4.617139 4.323420 5.521530 5.573069 38 H 3.982394 2.865928 4.858596 5.029571 4.178411 39 H 3.355178 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869952 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348572 4.590949 7.110555 3.981108 5.089841 43 H 7.567557 8.279110 2.219712 8.922197 9.548592 44 H 5.484113 4.605302 7.995037 5.958814 5.139714 45 H 9.245922 9.484269 2.740925 10.618173 10.833798 46 H 7.275075 6.488351 2.666106 8.525881 7.851141 47 H 11.234543 11.094394 4.655269 12.600882 12.476671 48 H 9.697490 8.689228 4.628206 10.915652 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711886 8.835275 0.000000 24 C 7.860934 2.536322 9.745511 0.000000 25 C 2.089868 7.649840 5.229765 8.000730 0.000000 26 C 8.956978 3.029838 11.059243 1.403627 9.169894 27 C 7.984262 3.768230 9.670134 1.403630 7.769432 28 C 10.004179 4.411477 12.148413 2.425153 10.005294 29 C 9.140233 4.951303 10.892677 2.426029 8.734053 30 C 10.089625 5.212501 12.076072 2.799649 9.809726 31 C 11.325052 6.617338 13.335419 4.228189 10.895696 32 H 4.797980 4.233725 4.857402 5.688928 5.924689 33 H 3.247195 3.775439 6.101288 4.632164 3.889984 34 H 2.645732 4.498241 5.139482 5.982713 4.132621 35 H 6.304930 4.871679 5.719029 4.864287 6.452182 36 H 5.961829 5.803172 4.322744 6.375334 6.415578 37 H 6.876242 4.697690 5.948851 5.370250 7.496905 38 H 3.670963 5.579696 5.075818 5.536915 3.128994 39 H 4.553975 7.206638 3.374994 7.310131 4.102669 40 H 4.638228 8.531014 2.164101 9.965674 5.933366 41 H 5.519534 9.390190 2.146743 9.746185 5.203539 42 H 1.080768 6.923093 4.803463 8.248608 3.149764 43 H 7.584810 1.081203 9.808188 2.945843 8.443515 44 H 3.135220 8.478619 5.778376 8.579192 1.081218 45 H 9.135713 2.738508 11.322701 2.164574 9.573105 46 H 7.326392 4.029116 8.748950 2.148171 7.002375 47 H 10.886924 5.076504 13.148643 3.409850 10.947502 48 H 9.442726 5.892873 11.027649 3.411087 8.807773 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810289 6.134502 8.076438 7.512864 8.386326 33 H 5.732464 4.912502 6.826576 6.151812 7.009426 34 H 7.025626 6.429343 8.245564 7.742261 8.564312 35 H 6.188034 4.660913 7.125908 5.841562 6.979945 36 H 7.661232 6.340432 8.715631 7.574486 8.680467 37 H 6.510336 5.573550 7.606829 6.817809 7.743593 38 H 6.875141 5.164606 7.722437 6.240712 7.449140 39 H 8.704195 6.881852 9.575604 7.946621 9.241728 40 H 11.150187 10.190975 12.375735 11.515073 12.545961 41 H 11.133132 9.364073 12.047985 10.426530 11.729435 42 H 9.280004 8.532276 10.409117 9.746176 10.623605 43 H 2.927461 4.311193 4.259348 5.312272 5.292579 44 H 9.751033 8.197544 10.478151 9.043694 10.156630 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324351 3.300743 0.000000 34 H 9.927293 2.577938 1.778456 0.000000 35 H 8.219181 3.061659 4.289985 4.727911 0.000000 36 H 9.955371 2.501114 4.743218 4.519874 1.775655 37 H 9.049423 2.483799 4.906072 4.855776 1.774296 38 H 8.614388 4.033245 2.566965 3.473979 3.487209 39 H 10.381481 4.310806 4.507701 4.621128 3.491355 40 H 13.895619 4.521079 6.125970 4.662371 6.452089 41 H 12.859539 5.808994 6.569865 6.159168 5.525966 42 H 11.906842 4.727129 3.640901 2.544183 6.712118 43 H 6.626588 5.172265 4.590856 5.263718 5.934402 44 H 11.148291 6.857772 4.779966 5.184239 7.047460 45 H 4.583062 6.842585 5.943779 7.048328 6.647931 46 H 4.597579 5.563232 4.414581 5.917218 3.817505 47 H 2.673750 8.957179 7.721321 9.091393 8.142051 48 H 2.673390 8.041716 6.638650 8.268505 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822041 0.000000 39 H 3.134733 4.672886 2.394302 0.000000 40 H 4.960381 6.180205 6.006813 4.954214 0.000000 41 H 4.505681 6.274822 4.731284 2.501031 4.303222 42 H 6.195793 7.016215 4.496613 5.224560 4.234950 43 H 6.849168 5.674824 6.556662 8.261320 9.376365 44 H 7.091784 8.242648 3.647720 4.459270 6.724877 45 H 7.970259 6.712413 7.409657 9.223317 11.207301 46 H 5.513773 4.974123 4.243890 5.854392 9.416677 47 H 9.700537 8.515487 8.757884 10.637966 13.290576 48 H 7.821970 7.237308 6.325814 7.910765 11.840352 41 42 43 44 45 41 H 0.000000 42 H 5.989432 0.000000 43 H 10.433081 7.587729 0.000000 44 H 5.408647 4.166922 9.274813 0.000000 45 H 11.589751 9.338263 2.281051 10.236609 0.000000 46 H 8.334831 7.937012 4.777705 7.401967 4.298911 47 H 13.105120 11.247277 4.716003 11.429521 2.459395 48 H 10.352027 10.137728 6.332128 8.997118 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354530768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811960983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001112 -0.000001794 -0.000001697 2 9 0.000000742 -0.000001227 0.000000972 3 9 -0.000000796 0.000000851 0.000002715 4 8 -0.000000510 0.000000682 0.000000334 5 7 0.000000267 -0.000000639 0.000002420 6 7 0.000000091 -0.000000080 -0.000001319 7 7 -0.000000170 0.000000150 0.000002630 8 7 0.000000487 -0.000000357 0.000003903 9 7 -0.000000979 0.000001231 -0.000003392 10 6 0.000000074 -0.000000206 0.000000834 11 6 0.000000175 0.000000067 -0.000000567 12 6 0.000000664 -0.000000625 0.000001221 13 6 -0.000000214 0.000000329 0.000000774 14 6 -0.000000375 0.000000380 -0.000001287 15 6 0.000000594 -0.000000659 -0.000000867 16 6 0.000000112 -0.000000472 0.000001707 17 6 -0.000000872 0.000001094 0.000001473 18 6 0.000000141 -0.000000883 -0.000002053 19 6 0.000000112 -0.000000171 0.000001871 20 6 -0.000001167 0.000001289 0.000002145 21 6 0.000000813 -0.000001112 0.000003224 22 6 0.000001232 -0.000001581 -0.000001696 23 6 -0.000000199 0.000000802 0.000002078 24 6 0.000000361 -0.000000229 -0.000002243 25 6 -0.000000574 0.000000315 0.000003965 26 6 0.000000993 -0.000000725 -0.000002815 27 6 -0.000000368 0.000000745 -0.000002308 28 6 0.000000181 -0.000000435 -0.000003084 29 6 -0.000000614 0.000000942 -0.000002066 30 6 -0.000000330 0.000000548 -0.000002953 31 6 -0.000000580 0.000000907 -0.000003146 32 1 0.000000598 -0.000000730 -0.000000572 33 1 0.000000513 -0.000000758 0.000000927 34 1 0.000000875 -0.000001447 0.000001073 35 1 -0.000000704 0.000001130 -0.000001333 36 1 -0.000000586 0.000000851 -0.000000889 37 1 -0.000000244 0.000000397 -0.000002103 38 1 -0.000000613 0.000000905 0.000001309 39 1 -0.000001127 0.000001602 0.000001426 40 1 0.000000466 -0.000000702 0.000002056 41 1 -0.000001485 0.000002010 0.000002294 42 1 0.000000977 -0.000001432 0.000003117 43 1 0.000001663 -0.000002078 -0.000002207 44 1 -0.000000565 0.000000703 0.000004253 45 1 0.000001057 -0.000001485 -0.000003024 46 1 -0.000000616 0.000000958 -0.000001450 47 1 0.000000585 -0.000000751 -0.000003606 48 1 -0.000001196 0.000001690 -0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000077 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 3.46D-11 DEPred=-3.57D-11 R=-9.68D-01 Trust test=-9.68D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.65409768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48633 0.51367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 -0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 0.00000 1.56210 A2 1.85972 0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 0.00000 -0.00000 1.95534 A7 1.79112 0.00000 -0.00000 0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 -0.00000 0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.963135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632374 2.627218 2 9 0 -3.562716 -1.019390 1.751028 3 9 0 -6.953507 -0.906462 -1.481387 4 8 0 -0.769919 0.276129 -1.203121 5 7 0 -2.139453 1.986225 0.764316 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855720 2.696814 -0.348940 8 7 0 -3.727019 3.486209 0.631609 9 7 0 8.614127 0.926853 -1.746303 10 6 0 -1.497960 -0.215960 -0.101466 11 6 0 -0.872971 -1.582249 0.305328 12 6 0 -1.382472 0.793794 1.068545 13 6 0 -2.971774 -0.418662 -0.466349 14 6 0 -0.802243 -2.536018 -0.888551 15 6 0 0.489481 -1.405531 0.914393 16 6 0 -3.934363 -0.804112 0.467463 17 6 0 -3.417753 -0.207621 -1.772131 18 6 0 2.656133 -0.963917 1.077845 19 6 0 -5.274464 -0.974715 0.158354 20 6 0 -4.752260 -0.367605 -2.134343 21 6 0 -3.261641 2.458896 1.325456 22 6 0 2.412124 -1.233186 2.402277 23 6 0 -5.660249 -0.748765 -1.156405 24 6 0 3.943310 -0.572075 0.491431 25 6 0 -2.836584 3.584768 -0.383136 26 6 0 5.139769 -0.644756 1.221756 27 6 0 3.983327 -0.109711 -0.833256 28 6 0 6.342745 -0.258783 0.652452 29 6 0 5.180906 0.277420 -1.414435 30 6 0 6.368262 0.205829 -0.671541 31 6 0 7.606037 0.603040 -1.263877 32 1 0 -1.530802 -2.008694 1.069481 33 1 0 -0.332058 1.063931 1.199491 34 1 0 -1.766362 0.383443 2.001125 35 1 0 -0.133947 -2.135059 -1.652022 36 1 0 -1.794045 -2.674797 -1.326889 37 1 0 -0.424291 -3.510975 -0.570041 38 1 0 -0.985779 1.225713 -1.277564 39 1 0 -2.686396 0.084267 -2.517596 40 1 0 -5.988678 -1.270782 0.917954 41 1 0 -5.088639 -0.201824 -3.152056 42 1 0 -3.687839 2.036037 2.224125 43 1 0 3.095439 -1.208808 3.239825 44 1 0 -2.900925 4.328219 -1.165551 45 1 0 5.137317 -1.016743 2.241289 46 1 0 3.057954 -0.056533 -1.396690 47 1 0 7.264297 -0.319347 1.222356 48 1 0 5.204640 0.636851 -2.438254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545420 4.266741 6.301802 0.000000 5 N 4.998345 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332836 8.687362 3.058258 4.821424 7 N 5.869597 4.597159 6.344562 2.787168 1.350844 8 N 7.094659 4.645483 5.845556 4.734479 2.188133 9 N 9.345173 12.817748 15.677450 9.422251 11.093464 10 C 3.815709 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593713 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391006 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255424 9.944755 4.298645 5.639085 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517134 5.730085 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040072 5.810712 23 C 7.506173 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624113 11.079009 5.079910 6.604496 25 C 7.016484 5.126421 6.190828 3.986298 2.087577 26 C 4.702662 8.726609 12.394466 6.453872 7.753604 27 C 4.966883 8.028001 10.984954 4.783202 6.665855 28 C 6.077045 9.995175 13.481953 7.370160 8.774978 29 C 6.285576 9.388972 12.192213 5.954576 7.826533 30 C 6.759459 10.295354 13.392631 7.158292 8.809807 31 C 8.183990 11.681736 14.639202 8.382553 10.049942 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241228 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292896 6.379515 3.357321 2.058593 35 H 4.400843 4.958016 6.931447 2.533732 5.181286 36 H 4.822373 3.916905 5.456275 3.126038 5.120310 37 H 3.893460 4.630882 7.088350 3.855179 5.911133 38 H 5.144991 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781119 3.094367 5.749235 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073368 6.613658 44 H 7.958092 6.127098 6.627599 4.578431 3.128764 45 H 4.435178 8.713835 12.651423 6.959232 8.009409 46 H 4.893489 7.393814 10.047831 3.847174 5.987975 47 H 6.780615 10.862493 14.484505 8.413451 9.693089 48 H 7.109492 9.856964 12.293004 6.111548 8.124836 6 7 8 9 10 6 N 0.000000 7 N 5.117239 0.000000 8 N 6.985539 2.255300 0.000000 9 N 7.603009 10.709952 12.826093 0.000000 10 C 3.191372 2.945079 4.383167 10.308531 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572410 2.419651 3.596792 10.386196 1.549796 13 C 4.631537 3.311427 4.126006 11.733788 1.531782 14 C 3.005300 5.365028 6.865305 10.069521 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501210 4.152559 4.298463 12.859300 2.570149 17 C 5.440898 3.591818 4.417916 12.085274 2.544956 18 C 1.375836 5.982766 7.794060 6.859192 4.382544 19 C 6.832320 5.042349 4.745355 14.146966 3.860726 20 C 6.783245 4.579112 4.853193 13.434526 3.840059 21 C 6.065888 2.199277 1.324150 12.361906 3.507354 22 C 2.314976 6.420949 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986920 14.384487 4.326827 24 C 2.449015 6.709740 8.678898 5.391732 5.485049 25 C 6.431131 1.323528 1.353623 11.833914 4.039404 26 C 3.734806 7.910123 9.799646 4.832235 6.781904 27 C 2.828080 6.496585 8.632839 4.832435 5.530941 28 C 4.870237 8.772295 10.743628 3.509834 7.876983 29 C 4.212189 7.516838 9.686782 3.509829 6.824556 30 C 5.063536 8.599009 10.694568 2.592084 7.898122 31 C 6.457914 9.733748 11.846674 1.163544 9.214375 32 H 3.327944 4.925372 5.933722 10.930034 2.141516 33 H 2.999949 2.717626 4.209000 9.419699 2.165626 34 H 4.023499 3.298860 3.917513 11.049573 2.202773 35 H 2.764488 5.292402 7.051510 9.268927 2.819166 36 H 4.039541 5.460256 6.747599 11.021698 2.763188 37 H 3.252041 6.374521 7.830233 10.137598 3.497063 38 H 3.752555 1.945065 4.033507 9.615988 1.929756 39 H 5.199208 3.495496 4.751168 11.358110 2.709281 40 H 7.576729 5.867553 5.275041 15.005658 4.724238 41 H 7.518903 5.168300 5.456346 13.820848 4.711611 42 H 6.403629 3.227065 2.154215 12.974319 3.908380 43 H 3.358867 7.255832 8.682851 7.738116 5.766219 44 H 7.142466 2.102567 2.149697 12.020939 4.873413 45 H 4.093907 8.330808 10.071946 5.636192 7.082135 46 H 2.452415 5.729127 7.918389 5.653347 4.739132 47 H 5.836997 9.733494 11.646470 3.491131 8.862298 48 H 4.845975 7.645741 9.864959 3.491060 7.149315 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404539 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528346 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154004 6.680758 8.288422 6.583143 4.722121 27 C 5.200805 5.764110 6.971621 5.365790 4.115870 28 C 7.344291 7.807690 9.382831 7.655804 5.970288 29 C 6.562422 7.036318 8.237086 6.632501 5.501385 30 C 7.522430 7.965393 9.363138 7.679907 6.298551 31 C 8.895587 9.288158 10.656923 8.982969 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728876 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568643 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339661 6.867388 8.570084 6.883492 4.849143 46 H 4.547180 5.149546 6.111816 4.615970 3.709172 47 H 8.285589 8.719481 10.374908 8.627782 6.868244 48 H 7.027731 7.464068 8.476806 6.967878 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090199 6.840834 4.147682 4.709698 22 C 6.648722 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603358 4.080353 7.279763 5.198592 4.728402 26 C 9.106822 9.076653 2.508191 10.473583 10.449519 27 C 8.053811 7.461036 2.478592 9.350841 8.835712 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370133 8.619754 3.758571 10.646891 9.980086 30 C 10.414480 9.856386 4.267149 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054477 12.426881 32 H 2.755095 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613344 5.446781 5.718560 34 H 2.909060 4.160998 4.714476 4.188935 5.155749 35 H 4.550472 3.809570 4.075327 5.572143 4.968434 36 H 3.361566 2.986910 5.339844 4.148439 3.837467 37 H 4.552376 4.617141 4.323429 5.521535 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084344 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590970 7.110532 3.981132 5.089865 43 H 7.567555 8.279116 2.219712 8.922194 9.548596 44 H 5.484118 4.605312 7.995025 5.958820 5.139724 45 H 9.245920 9.484273 2.740924 10.618171 10.833801 46 H 7.275056 6.488341 2.666107 8.525868 7.851136 47 H 11.234538 11.094396 4.655269 12.600878 12.476674 48 H 9.697470 8.689218 4.628206 10.915637 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860897 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229774 8.000699 0.000000 26 C 8.956958 3.029839 11.059243 1.403627 9.169883 27 C 7.984193 3.768228 9.670128 1.403630 7.769361 28 C 10.004146 4.411477 12.148411 2.425153 10.005269 29 C 9.140156 4.951300 10.892671 2.426028 8.733973 30 C 10.089566 5.212499 12.076068 2.799649 9.809669 31 C 11.324984 6.617336 13.335414 4.228188 10.895630 32 H 4.797988 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632131 3.889984 34 H 2.645731 4.498239 5.139479 5.982687 4.132621 35 H 6.304940 4.871673 5.719043 4.864292 6.452189 36 H 5.961843 5.803169 4.322754 6.375340 6.415584 37 H 6.876250 4.697685 5.948856 5.370269 7.496910 38 H 3.670967 5.579710 5.075817 5.536904 3.128997 39 H 4.553990 7.206645 3.374994 7.310132 4.102681 40 H 4.638242 8.531009 2.164101 9.965666 5.933372 41 H 5.519553 9.390195 2.146743 9.746188 5.203552 42 H 1.080768 6.923085 4.803488 8.248570 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478627 5.778384 8.579162 1.081218 45 H 9.135716 2.738510 11.322701 2.164574 9.573119 46 H 7.326305 4.029114 8.748942 2.148171 7.002282 47 H 10.886902 5.076504 13.148642 3.409850 10.947489 48 H 9.442630 5.892870 11.027641 3.411086 8.807667 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732451 4.912438 6.826552 6.151747 7.009379 34 H 7.025614 6.429295 8.245543 7.742211 8.564275 35 H 6.188028 4.660940 7.125907 5.841590 6.979959 36 H 7.661228 6.340454 8.715632 7.574509 8.680480 37 H 6.510338 5.573595 7.606839 6.817857 7.743624 38 H 6.875143 5.164570 7.722431 6.240673 7.449117 39 H 8.704199 6.881848 9.575607 7.946616 9.241727 40 H 11.150181 10.190962 12.375727 11.515059 12.545950 41 H 11.133137 9.364074 12.047989 10.426532 11.729438 42 H 9.279981 8.532210 10.409081 9.746101 10.623545 43 H 2.927463 4.311188 4.259347 5.312267 5.292575 44 H 9.751024 8.197473 10.478127 9.043611 10.156573 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324299 3.300744 0.000000 34 H 9.927251 2.577938 1.778457 0.000000 35 H 8.219197 3.061658 4.289978 4.727908 0.000000 36 H 9.955386 2.501116 4.743215 4.519875 1.775655 37 H 9.049458 2.483797 4.906069 4.855773 1.774296 38 H 8.614360 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310801 4.507703 4.621126 3.491363 40 H 13.895606 4.521077 6.125969 4.662368 6.452102 41 H 12.859542 5.808990 6.569867 6.159167 5.525981 42 H 11.906774 4.727140 3.640897 2.544184 6.712131 43 H 6.626584 5.172264 4.590865 5.263720 5.934396 44 H 11.148223 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842580 5.943787 7.048331 6.647912 46 H 4.597579 5.563238 4.414497 5.917157 3.817552 47 H 2.673750 8.957177 7.721308 9.091380 8.142044 48 H 2.673390 8.041721 6.638570 8.268444 6.066478 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672885 2.394301 0.000000 40 H 4.960396 6.180210 6.006812 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496619 5.224578 4.234973 43 H 6.849164 5.674817 6.556679 8.261329 9.376359 44 H 7.091788 8.242652 3.647722 4.459280 6.724882 45 H 7.970245 6.712395 7.409671 9.223323 11.207297 46 H 5.513807 4.974188 4.243834 5.854384 9.416663 47 H 9.700533 8.515489 8.757885 10.637971 13.290569 48 H 7.822003 7.237371 6.325760 7.910757 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433086 7.587722 0.000000 44 H 5.408659 4.166922 9.274825 0.000000 45 H 11.589755 9.338262 2.281058 10.236625 0.000000 46 H 8.334831 7.936931 4.777699 7.401873 4.298911 47 H 13.105125 11.247251 4.716004 11.429510 2.459396 48 H 10.352027 10.137636 6.332121 8.997007 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356883066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814313844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3140 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1538 434. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001289 -0.000001732 -0.000001412 2 9 0.000000840 -0.000001220 0.000001029 3 9 -0.000000693 0.000000877 0.000002712 4 8 -0.000000555 0.000000748 0.000000572 5 7 0.000000251 -0.000000513 0.000002427 6 7 0.000000132 -0.000000174 -0.000001456 7 7 -0.000000128 0.000000196 0.000002672 8 7 0.000000248 -0.000000570 0.000004170 9 7 -0.000000828 0.000001236 -0.000003440 10 6 -0.000000067 0.000000020 0.000000609 11 6 0.000000158 -0.000000237 -0.000000650 12 6 0.000000534 -0.000000757 0.000001221 13 6 -0.000000245 0.000000247 0.000001148 14 6 -0.000000381 0.000000570 -0.000001273 15 6 0.000000434 -0.000000617 -0.000001113 16 6 0.000000257 -0.000000357 0.000001303 17 6 -0.000000770 0.000001116 0.000001573 18 6 0.000000562 -0.000000686 -0.000001870 19 6 0.000000126 -0.000000188 0.000001890 20 6 -0.000000992 0.000001349 0.000002011 21 6 0.000000612 -0.000000940 0.000003199 22 6 0.000001135 -0.000001589 -0.000001885 23 6 -0.000000552 0.000000666 0.000002262 24 6 0.000000289 -0.000000282 -0.000002208 25 6 -0.000000206 0.000000243 0.000003715 26 6 0.000000564 -0.000000751 -0.000002833 27 6 -0.000000381 0.000000576 -0.000001928 28 6 0.000000310 -0.000000358 -0.000003147 29 6 -0.000000633 0.000000980 -0.000002243 30 6 -0.000000286 0.000000523 -0.000002887 31 6 -0.000000633 0.000000916 -0.000003151 32 1 0.000000559 -0.000000740 -0.000000574 33 1 0.000000560 -0.000000806 0.000000894 34 1 0.000000959 -0.000001351 0.000001095 35 1 -0.000000752 0.000001074 -0.000001314 36 1 -0.000000571 0.000000844 -0.000000888 37 1 -0.000000218 0.000000361 -0.000002099 38 1 -0.000000608 0.000000838 0.000001304 39 1 -0.000001188 0.000001621 0.000001355 40 1 0.000000461 -0.000000700 0.000002017 41 1 -0.000001489 0.000002015 0.000002285 42 1 0.000001058 -0.000001511 0.000003073 43 1 0.000001562 -0.000002122 -0.000002238 44 1 -0.000000598 0.000000741 0.000004247 45 1 0.000001089 -0.000001425 -0.000003076 46 1 -0.000000657 0.000000944 -0.000001472 47 1 0.000000600 -0.000000728 -0.000003611 48 1 -0.000001157 0.000001653 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000021 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -4.09D-11 DEPred=-2.96D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.77778174D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 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D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.824408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632345 2.627221 2 9 0 -3.562720 -1.019408 1.751019 3 9 0 -6.953498 -0.906472 -1.481411 4 8 0 -0.769918 0.276153 -1.203105 5 7 0 -2.139473 1.986226 0.764338 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855738 2.696826 -0.348910 8 7 0 -3.727056 3.486191 0.631627 9 7 0 8.614144 0.926798 -1.746324 10 6 0 -1.497961 -0.215949 -0.101457 11 6 0 -0.872966 -1.582238 0.305328 12 6 0 -1.382485 0.793797 1.068562 13 6 0 -2.971772 -0.418656 -0.466350 14 6 0 -0.802235 -2.535998 -0.888557 15 6 0 0.489484 -1.405517 0.914392 16 6 0 -3.934363 -0.804121 0.467454 17 6 0 -3.417747 -0.207605 -1.772132 18 6 0 2.656137 -0.963906 1.077844 19 6 0 -5.274462 -0.974730 0.158338 20 6 0 -4.752251 -0.367595 -2.134351 21 6 0 -3.261673 2.458878 1.325470 22 6 0 2.412126 -1.233161 2.402278 23 6 0 -5.660242 -0.748770 -1.156421 24 6 0 3.943317 -0.572075 0.491428 25 6 0 -2.836611 3.584769 -0.383108 26 6 0 5.139770 -0.644723 1.221764 27 6 0 3.983342 -0.109756 -0.833275 28 6 0 6.342749 -0.258764 0.652455 29 6 0 5.180923 0.277362 -1.414458 30 6 0 6.368274 0.205802 -0.671554 31 6 0 7.606052 0.602997 -1.263894 32 1 0 -1.530795 -2.008690 1.069478 33 1 0 -0.332074 1.063940 1.199513 34 1 0 -1.766376 0.383437 2.001137 35 1 0 -0.133944 -2.135030 -1.652028 36 1 0 -1.794036 -2.674782 -1.326894 37 1 0 -0.424275 -3.510955 -0.570055 38 1 0 -0.985782 1.225737 -1.277542 39 1 0 -2.686388 0.084294 -2.517591 40 1 0 -5.988678 -1.270809 0.917932 41 1 0 -5.088626 -0.201806 -3.152064 42 1 0 -3.687874 2.036006 2.224131 43 1 0 3.095439 -1.208779 3.239828 44 1 0 -2.900952 4.328227 -1.165518 45 1 0 5.137313 -1.016672 2.241311 46 1 0 3.057973 -0.056602 -1.396717 47 1 0 7.264297 -0.319303 1.222369 48 1 0 5.204662 0.636757 -2.438289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545406 4.266740 6.301803 0.000000 5 N 4.998329 3.468862 6.048630 2.944632 0.000000 6 N 2.562168 5.332843 8.687363 3.058261 4.821443 7 N 5.869578 4.597160 6.344563 2.787169 1.350844 8 N 7.094645 4.645478 5.845541 4.734475 2.188133 9 N 9.345175 12.817766 15.677453 9.422263 11.093515 10 C 3.815700 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593698 2.916656 6.358416 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826795 14 C 3.952760 4.109463 6.390999 2.829873 4.997077 15 C 1.749151 4.155645 7.834979 2.982935 4.293932 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233377 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255432 9.944756 4.298642 5.639099 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115330 2.358433 4.140122 4.557354 21 C 5.884140 3.517128 5.730073 4.167352 1.340747 22 C 1.712500 6.014035 10.144194 5.040061 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624124 11.079011 5.079913 6.604522 25 C 7.016467 5.126419 6.190822 3.986297 2.087577 26 C 4.702662 8.726617 12.394467 6.453868 7.753613 27 C 4.966885 8.028019 10.984958 4.783218 6.665911 28 C 6.077046 9.995185 13.481954 7.370160 8.774997 29 C 6.285577 9.388991 12.192216 5.954593 7.826594 30 C 6.759460 10.295370 13.392633 7.158301 8.809850 31 C 8.183992 11.681753 14.639204 8.382564 10.049990 32 H 2.797390 2.360487 6.093244 3.311205 4.052524 33 H 3.241209 3.883500 7.410340 2.566104 2.075254 34 H 3.293684 2.292898 6.379517 3.357321 2.058593 35 H 4.400851 4.958009 6.931435 2.533733 5.181286 36 H 4.822379 3.916894 5.456266 3.126045 5.120309 37 H 3.893474 4.630878 7.088346 3.855179 5.911133 38 H 5.144975 4.566559 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832430 40 H 6.973153 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368724 42 H 5.781108 3.094358 5.749219 4.832960 2.128620 43 H 2.449356 6.825211 11.106873 6.073356 6.613654 44 H 7.958075 6.127097 6.627593 4.578430 3.128764 45 H 4.435178 8.713838 12.651423 6.959222 8.009398 46 H 4.893490 7.393836 10.047835 3.847201 5.988050 47 H 6.780615 10.862500 14.484505 8.413447 9.693098 48 H 7.109494 9.856986 12.293007 6.111573 8.124913 6 7 8 9 10 6 N 0.000000 7 N 5.117256 0.000000 8 N 6.985557 2.255301 0.000000 9 N 7.603008 10.710004 12.826159 0.000000 10 C 3.191380 2.945080 4.383163 10.308546 0.000000 11 C 2.483722 4.438948 5.825914 10.025457 1.556547 12 C 3.572428 2.419651 3.596791 10.386235 1.549796 13 C 4.631541 3.311428 4.125996 11.733798 1.531782 14 C 3.005294 5.365029 6.865297 10.069504 2.546800 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298454 12.859313 2.570148 17 C 5.440899 3.591818 4.417902 12.085278 2.544956 18 C 1.375836 5.982775 7.794076 6.859193 4.382548 19 C 6.832323 5.042351 4.745344 14.146975 3.860725 20 C 6.783245 4.579112 4.853177 13.434527 3.840059 21 C 6.065906 2.199278 1.324150 12.361966 3.507349 22 C 2.314976 6.420942 7.943365 7.767970 4.753125 23 C 7.360894 5.196004 4.986905 14.384492 4.326827 24 C 2.449015 6.709763 8.678928 5.391732 5.485057 25 C 6.431147 1.323528 1.353623 11.833975 4.039402 26 C 3.734808 7.910127 9.799659 4.832235 6.781906 27 C 2.828077 6.496642 8.632902 4.832435 5.530960 28 C 4.870238 8.772310 10.743653 3.509834 7.876989 29 C 4.212187 7.516901 9.686854 3.509830 6.824575 30 C 5.063535 8.599050 10.694621 2.592084 7.898135 31 C 6.457914 9.733795 11.846735 1.163544 9.214390 32 H 3.327943 4.925373 5.933717 10.930033 2.141516 33 H 2.999972 2.717624 4.209002 9.419744 2.165626 34 H 4.023517 3.298860 3.917513 11.049611 2.202774 35 H 2.764484 5.292403 7.051501 9.268911 2.819165 36 H 4.039536 5.460259 6.747589 11.021683 2.763189 37 H 3.252027 6.374522 7.830227 10.137567 3.497063 38 H 3.752562 1.945066 4.033505 9.616013 1.929756 39 H 5.199208 3.495495 4.751155 11.358111 2.709282 40 H 7.576733 5.867555 5.275031 15.005670 4.724237 41 H 7.518901 5.168299 5.456328 13.820845 4.711611 42 H 6.403648 3.227065 2.154215 12.974379 3.908373 43 H 3.358867 7.255821 8.682851 7.738120 5.766214 44 H 7.142482 2.102567 2.149698 12.021002 4.873411 45 H 4.093911 8.330791 10.071936 5.636191 7.082132 46 H 2.452410 5.729208 7.918471 5.653347 4.739159 47 H 5.836999 9.733498 11.646484 3.491130 8.862300 48 H 4.845972 7.645825 9.865052 3.491061 7.149339 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486854 17 C 3.561090 3.635194 1.395888 3.611512 4.890692 18 C 3.665200 4.404552 5.861331 4.277681 2.217233 19 C 4.445653 4.370776 2.449864 4.851223 5.829260 20 C 4.740911 4.791952 2.440275 4.675105 6.152065 21 C 4.803877 2.523854 3.402186 5.991623 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074385 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528369 6.982788 5.318046 3.578056 25 C 5.570261 3.465740 4.006571 6.469773 6.135909 26 C 6.154006 6.680766 8.288423 6.583146 4.722123 27 C 5.200802 5.764156 6.971632 5.365767 4.115869 28 C 7.344292 7.807706 9.382835 7.655802 5.970290 29 C 6.562420 7.036365 8.237099 6.632477 5.501384 30 C 7.522430 7.965426 9.363147 7.679893 6.298551 31 C 8.895586 9.288194 10.656932 8.982954 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745511 1.088790 2.860913 4.219361 3.077381 35 H 2.164019 4.187899 3.522080 1.090998 2.739958 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746291 3.881244 2.131195 3.615206 4.907567 40 H 5.161664 5.049980 3.426969 5.635893 6.479563 41 H 5.624139 5.704419 3.426537 5.380062 7.007161 42 H 4.969628 2.862384 3.711719 6.238507 5.568647 43 H 4.949647 5.364375 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798620 7.183238 6.978317 45 H 6.339665 6.867380 8.570082 6.883506 4.849147 46 H 4.547176 5.149607 6.111832 4.615933 3.709169 47 H 8.285591 8.719489 10.374910 8.627786 6.868245 48 H 7.027727 7.464126 8.476823 6.967845 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440329 4.090187 6.840851 4.147672 4.709685 22 C 6.648725 7.243265 1.373378 8.011597 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709851 1.467735 9.232580 9.085671 25 C 4.603354 4.080345 7.279774 5.198588 4.728394 26 C 9.106827 9.076651 2.508191 10.473587 10.449517 27 C 8.053824 7.461042 2.478592 9.350850 8.835715 28 C 10.293234 10.057262 3.777471 11.649736 11.440155 29 C 9.370147 8.619760 3.758572 10.646901 9.980088 30 C 10.414491 9.856388 4.267150 11.731823 11.230968 31 C 11.754094 11.065239 5.695663 13.054486 12.426882 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468655 3.613360 5.446781 5.718558 34 H 2.909063 4.160999 4.714491 4.188937 5.155750 35 H 4.550463 3.809562 4.075327 5.572132 4.968423 36 H 3.361556 2.986910 5.339842 4.148428 3.837464 37 H 4.552373 4.617140 4.323421 5.521531 5.573070 38 H 3.982394 2.865928 4.858596 5.029571 4.178410 39 H 3.355178 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348580 4.590956 7.110550 3.981117 5.089849 43 H 7.567558 8.279111 2.219712 8.922197 9.548593 44 H 5.484116 4.605305 7.995035 5.958816 5.139716 45 H 9.245921 9.484270 2.740925 10.618173 10.833799 46 H 7.275073 6.488350 2.666107 8.525880 7.851141 47 H 11.234542 11.094394 4.655269 12.600882 12.476671 48 H 9.697487 8.689227 4.628206 10.915650 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711892 8.835276 0.000000 24 C 7.860927 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229767 8.000725 0.000000 26 C 8.956972 3.029838 11.059243 1.403627 9.169890 27 C 7.984253 3.768231 9.670133 1.403630 7.769423 28 C 10.004171 4.411477 12.148413 2.425153 10.005288 29 C 9.140222 4.951303 10.892676 2.426029 8.734042 30 C 10.089615 5.212501 12.076072 2.799649 9.809716 31 C 11.325040 6.617338 13.335418 4.228188 10.895685 32 H 4.797983 4.233725 4.857403 5.688928 5.924690 33 H 3.247193 3.775441 6.101288 4.632159 3.889984 34 H 2.645731 4.498242 5.139480 5.982710 4.132621 35 H 6.304933 4.871678 5.719032 4.864287 6.452184 36 H 5.961833 5.803171 4.322746 6.375335 6.415581 37 H 6.876245 4.697688 5.948852 5.370253 7.496907 38 H 3.670966 5.579699 5.075818 5.536913 3.128996 39 H 4.553979 7.206639 3.374994 7.310130 4.102672 40 H 4.638233 8.531014 2.164101 9.965673 5.933369 41 H 5.519540 9.390192 2.146743 9.746186 5.203542 42 H 1.080768 6.923091 4.803472 8.248601 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478621 5.778379 8.579187 1.081219 45 H 9.135709 2.738508 11.322701 2.164575 9.573103 46 H 7.326382 4.029116 8.748949 2.148171 7.002365 47 H 10.886917 5.076503 13.148642 3.409850 10.947497 48 H 9.442714 5.892873 11.027648 3.411086 8.807760 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732461 4.912495 6.826571 6.151804 7.009419 34 H 7.025624 6.429337 8.245560 7.742255 8.564307 35 H 6.188034 4.660915 7.125908 5.841565 6.979947 36 H 7.661232 6.340435 8.715632 7.574488 8.680469 37 H 6.510338 5.573555 7.606831 6.817815 7.743597 38 H 6.875140 5.164601 7.722435 6.240707 7.449136 39 H 8.704195 6.881851 9.575604 7.946620 9.241728 40 H 11.150186 10.190973 12.375734 11.515071 12.545959 41 H 11.133133 9.364073 12.047985 10.426530 11.729435 42 H 9.279998 8.532267 10.409108 9.746165 10.623594 43 H 2.927461 4.311193 4.259348 5.312272 5.292579 44 H 9.751029 8.197535 10.478145 9.043683 10.156621 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324343 3.300742 0.000000 34 H 9.927287 2.577937 1.778456 0.000000 35 H 8.219183 3.061659 4.289984 4.727910 0.000000 36 H 9.955373 2.501115 4.743217 4.519874 1.775655 37 H 9.049428 2.483798 4.906072 4.855775 1.774296 38 H 8.614383 4.033245 2.566966 3.473979 3.487209 39 H 10.381480 4.310806 4.507701 4.621127 3.491357 40 H 13.895617 4.521079 6.125970 4.662370 6.452091 41 H 12.859539 5.808994 6.569866 6.159167 5.525970 42 H 11.906830 4.727133 3.640899 2.544183 6.712122 43 H 6.626588 5.172264 4.590859 5.263721 5.934401 44 H 11.148280 6.857773 4.779966 5.184239 7.047462 45 H 4.583062 6.842584 5.943777 7.048327 6.647929 46 H 4.597579 5.563233 4.414572 5.917211 3.817510 47 H 2.673750 8.957178 7.721317 9.091390 8.142051 48 H 2.673390 8.041717 6.638640 8.268498 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134732 4.672886 2.394301 0.000000 40 H 4.960383 6.180205 6.006813 4.954214 0.000000 41 H 4.505683 6.274824 4.731283 2.501031 4.303223 42 H 6.195799 7.016219 4.496616 5.224566 4.234959 43 H 6.849167 5.674822 6.556666 8.261322 9.376365 44 H 7.091786 8.242650 3.647721 4.459272 6.724880 45 H 7.970258 6.712413 7.409657 9.223317 11.207301 46 H 5.513776 4.974130 4.243884 5.854391 9.416676 47 H 9.700537 8.515489 8.757883 10.637966 13.290575 48 H 7.821973 7.237316 6.325807 7.910764 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989440 0.000000 43 H 10.433082 7.587728 0.000000 44 H 5.408649 4.166922 9.274816 0.000000 45 H 11.589752 9.338259 2.281050 10.236608 0.000000 46 H 8.334831 7.937002 4.777705 7.401957 4.298911 47 H 13.105121 11.247269 4.716003 11.429516 2.459395 48 H 10.352027 10.137715 6.332128 8.997105 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353436904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810867373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001160 -0.000001778 -0.000001627 2 9 0.000000810 -0.000001226 0.000001042 3 9 -0.000000692 0.000000872 0.000002739 4 8 -0.000000549 0.000000729 0.000000422 5 7 0.000000432 -0.000000685 0.000002310 6 7 0.000000067 -0.000000125 -0.000001349 7 7 -0.000000253 0.000000207 0.000002677 8 7 0.000000355 -0.000000295 0.000003918 9 7 -0.000000829 0.000001266 -0.000003450 10 6 0.000000112 -0.000000083 0.000000752 11 6 0.000000229 -0.000000041 -0.000000558 12 6 0.000000588 -0.000000683 0.000001220 13 6 -0.000000129 0.000000330 0.000000941 14 6 -0.000000360 0.000000461 -0.000001293 15 6 0.000000544 -0.000000640 -0.000000972 16 6 0.000000123 -0.000000450 0.000001650 17 6 -0.000000959 0.000001111 0.000001362 18 6 0.000000329 -0.000000804 -0.000001973 19 6 0.000000041 -0.000000178 0.000001841 20 6 -0.000001095 0.000001297 0.000002132 21 6 0.000000713 -0.000000996 0.000003205 22 6 0.000001219 -0.000001573 -0.000001780 23 6 -0.000000353 0.000000764 0.000002068 24 6 0.000000290 -0.000000265 -0.000002239 25 6 -0.000000396 0.000000204 0.000003900 26 6 0.000000894 -0.000000744 -0.000002800 27 6 -0.000000360 0.000000706 -0.000002196 28 6 0.000000273 -0.000000336 -0.000003304 29 6 -0.000000458 0.000000960 -0.000002044 30 6 -0.000000209 0.000000574 -0.000002958 31 6 -0.000000947 0.000000797 -0.000002990 32 1 0.000000546 -0.000000736 -0.000000572 33 1 0.000000528 -0.000000790 0.000000906 34 1 0.000000905 -0.000001421 0.000001094 35 1 -0.000000732 0.000001100 -0.000001319 36 1 -0.000000600 0.000000842 -0.000000901 37 1 -0.000000235 0.000000374 -0.000002098 38 1 -0.000000617 0.000000853 0.000001337 39 1 -0.000001138 0.000001606 0.000001397 40 1 0.000000468 -0.000000697 0.000002048 41 1 -0.000001470 0.000002003 0.000002320 42 1 0.000000976 -0.000001506 0.000003179 43 1 0.000001630 -0.000002094 -0.000002222 44 1 -0.000000584 0.000000694 0.000004276 45 1 0.000001048 -0.000001487 -0.000003036 46 1 -0.000000655 0.000000960 -0.000001441 47 1 0.000000545 -0.000000761 -0.000003615 48 1 -0.000001206 0.000001683 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000064 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -6.82D-12 DEPred=-6.82D-12 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.50324013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01309 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 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0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.027101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632417 2.627214 2 9 0 -3.562710 -1.019367 1.751040 3 9 0 -6.953520 -0.906446 -1.481357 4 8 0 -0.769921 0.276094 -1.203144 5 7 0 -2.139425 1.986225 0.764285 6 7 0 1.556488 -1.068172 0.257569 7 7 0 -1.855696 2.696796 -0.348983 8 7 0 -3.726967 3.486235 0.631584 9 7 0 8.614102 0.926930 -1.746276 10 6 0 -1.497957 -0.215976 -0.101477 11 6 0 -0.872977 -1.582265 0.305330 12 6 0 -1.382454 0.793790 1.068523 13 6 0 -2.971776 -0.418671 -0.466349 14 6 0 -0.802255 -2.536046 -0.888539 15 6 0 0.489475 -1.405551 0.914394 16 6 0 -3.934363 -0.804100 0.467474 17 6 0 -3.417762 -0.207642 -1.772130 18 6 0 2.656126 -0.963934 1.077846 19 6 0 -5.274468 -0.974695 0.158376 20 6 0 -4.752272 -0.367618 -2.134333 21 6 0 -3.261596 2.458922 1.325437 22 6 0 2.412123 -1.233222 2.402275 23 6 0 -5.660258 -0.748757 -1.156384 24 6 0 3.943300 -0.572076 0.491436 25 6 0 -2.836546 3.584767 -0.383174 26 6 0 5.139766 -0.644801 1.221745 27 6 0 3.983306 -0.109649 -0.833230 28 6 0 6.342738 -0.258808 0.652446 29 6 0 5.180882 0.277502 -1.414403 30 6 0 6.368245 0.205868 -0.671524 31 6 0 7.606015 0.603100 -1.263854 32 1 0 -1.530811 -2.008698 1.069487 33 1 0 -0.332037 1.063917 1.199461 34 1 0 -1.766345 0.383450 2.001107 35 1 0 -0.133952 -2.135100 -1.652012 36 1 0 -1.794056 -2.674820 -1.326880 37 1 0 -0.424313 -3.511003 -0.570019 38 1 0 -0.985773 1.225680 -1.277595 39 1 0 -2.686405 0.084229 -2.517603 40 1 0 -5.988680 -1.270746 0.917983 41 1 0 -5.088655 -0.201847 -3.152046 42 1 0 -3.687789 2.036082 2.224117 43 1 0 3.095440 -1.208849 3.239821 44 1 0 -2.900885 4.328210 -1.165598 45 1 0 5.137321 -1.016839 2.241258 46 1 0 3.057928 -0.056438 -1.396652 47 1 0 7.264296 -0.319407 1.222337 48 1 0 5.204607 0.636982 -2.438204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545439 4.266743 6.301802 0.000000 5 N 4.998369 3.468863 6.048633 2.944634 0.000000 6 N 2.562168 5.332826 8.687362 3.058253 4.821398 7 N 5.869624 4.597158 6.344559 2.787167 1.350844 8 N 7.094681 4.645494 5.845580 4.734486 2.188134 9 N 9.345171 12.817724 15.677445 9.422232 11.093392 10 C 3.815722 2.887985 5.669566 1.409199 2.451676 11 C 2.840248 3.105092 6.373538 2.395749 3.814270 12 C 3.593736 2.916657 6.358416 2.409082 1.444807 13 C 4.998484 2.372099 4.137929 2.423578 2.826799 14 C 3.952740 4.109478 6.391017 2.829868 4.997078 15 C 1.749149 4.155637 7.834979 2.982947 4.293925 16 C 5.235168 1.353516 3.594958 3.737844 3.331038 17 C 6.233388 3.618375 3.615863 2.751147 3.588955 18 C 2.536709 6.255413 9.944753 4.298648 5.639066 19 C 6.554955 2.338522 2.347892 4.869204 4.354614 20 C 7.394586 4.115331 2.358433 4.140120 4.557360 21 C 5.884173 3.517144 5.730103 4.167362 1.340747 22 C 1.712501 6.014023 10.144192 5.040087 5.810717 23 C 7.506174 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624098 11.079007 5.079906 6.604460 25 C 7.016510 5.126426 6.190838 3.986303 2.087577 26 C 4.702662 8.726600 12.394466 6.453877 7.753592 27 C 4.966882 8.027976 10.984950 4.783179 6.665777 28 C 6.077045 9.995163 13.481952 7.370159 8.774952 29 C 6.285574 9.388946 12.192208 5.954552 7.826449 30 C 6.759457 10.295333 13.392628 7.158279 8.809748 31 C 8.183988 11.681713 14.639197 8.382537 10.049875 32 H 2.797385 2.360489 6.093237 3.311205 4.052526 33 H 3.241257 3.883499 7.410341 2.566110 2.075254 34 H 3.293716 2.292893 6.379512 3.357322 2.058593 35 H 4.400831 4.958024 6.931466 2.533732 5.181287 36 H 4.822364 3.916919 5.456288 3.126029 5.120312 37 H 3.893439 4.630886 7.088357 3.855178 5.911133 38 H 5.145014 4.566560 6.340464 0.976652 2.465485 39 H 6.427125 4.495236 4.501501 2.331851 3.832436 40 H 6.973147 2.577305 2.611601 5.841861 5.044626 41 H 8.347290 5.199721 2.601035 4.762155 5.368730 42 H 5.781136 3.094385 5.749261 4.832973 2.128621 43 H 2.449358 6.825199 11.106870 6.073385 6.613667 44 H 7.958119 6.127101 6.627607 4.578435 3.128764 45 H 4.435178 8.713832 12.651423 6.959245 8.009425 46 H 4.893487 7.393785 10.047825 3.847135 5.987871 47 H 6.780615 10.862483 14.484505 8.413455 9.693076 48 H 7.109490 9.856932 12.292997 6.111513 8.124728 6 7 8 9 10 6 N 0.000000 7 N 5.117216 0.000000 8 N 6.985514 2.255300 0.000000 9 N 7.603008 10.709880 12.825998 0.000000 10 C 3.191361 2.945078 4.383176 10.308508 0.000000 11 C 2.483722 4.438945 5.825924 10.025458 1.556546 12 C 3.572384 2.419652 3.596793 10.386142 1.549796 13 C 4.631531 3.311426 4.126022 11.733772 1.531783 14 C 3.005310 5.365026 6.865318 10.069543 2.546801 15 C 1.297598 4.891340 6.464359 8.861669 2.529223 16 C 5.501204 4.152558 4.298479 12.859282 2.570150 17 C 5.440896 3.591818 4.417938 12.085266 2.544956 18 C 1.375835 5.982753 7.794038 6.859191 4.382539 19 C 6.832315 5.042347 4.745374 14.146951 3.860726 20 C 6.783245 4.579111 4.853218 13.434522 3.840060 21 C 6.065861 2.199277 1.324150 12.361821 3.507361 22 C 2.314976 6.420961 7.943364 7.767965 4.753134 23 C 7.360891 5.196001 4.986943 14.384479 4.326827 24 C 2.449016 6.709709 8.678855 5.391730 5.485037 25 C 6.431107 1.323528 1.353622 11.833827 4.039409 26 C 3.734804 7.910117 9.799628 4.832234 6.781901 27 C 2.828083 6.496506 8.632750 4.832434 5.530915 28 C 4.870235 8.772274 10.743591 3.509833 7.876975 29 C 4.212192 7.516751 9.686682 3.509828 6.824529 30 C 5.063536 8.598951 10.694494 2.592083 7.898104 31 C 6.457914 9.733681 11.846588 1.163544 9.214354 32 H 3.327944 4.925372 5.933730 10.930036 2.141515 33 H 2.999916 2.717630 4.208997 9.419636 2.165626 34 H 4.023475 3.298860 3.917513 11.049521 2.202771 35 H 2.764494 5.292402 7.051523 9.268946 2.819168 36 H 4.039547 5.460251 6.747616 11.021717 2.763186 37 H 3.252061 6.374519 7.830244 10.137641 3.497063 38 H 3.752543 1.945063 4.033512 9.615950 1.929756 39 H 5.199207 3.495497 4.751188 11.358104 2.709280 40 H 7.576724 5.867550 5.275058 15.005642 4.724238 41 H 7.518904 5.168299 5.456372 13.820849 4.711612 42 H 6.403604 3.227065 2.154214 12.974234 3.908390 43 H 3.358867 7.255849 8.682854 7.738110 5.766226 44 H 7.142445 2.102567 2.149697 12.020848 4.873417 45 H 4.093901 8.330831 10.071958 5.636193 7.082140 46 H 2.452423 5.729015 7.918275 5.653345 4.739095 47 H 5.836994 9.733488 11.646449 3.491131 8.862295 48 H 4.845980 7.645624 9.864829 3.491058 7.149280 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060775 0.000000 15 C 1.502818 2.892226 3.854950 2.489408 0.000000 16 C 3.162897 3.070301 1.395406 3.827337 4.486850 17 C 3.561090 3.635196 1.395888 3.611520 4.890695 18 C 3.665199 4.404522 5.861325 4.277687 2.217232 19 C 4.445656 4.370775 2.449864 4.851241 5.829257 20 C 4.740912 4.791954 2.440275 4.675116 6.152068 21 C 4.803885 2.523855 3.402210 5.991641 5.401263 22 C 3.912913 4.504052 6.154580 4.781112 2.437224 23 C 5.074387 5.062536 2.795182 5.183275 6.522171 24 C 4.924596 5.528316 6.982776 5.318064 3.578056 25 C 5.570266 3.465741 4.006584 6.469783 6.135908 26 C 6.154002 6.680747 8.288420 6.583139 4.722119 27 C 5.200808 5.764048 6.971604 5.365823 4.115873 28 C 7.344289 7.807668 9.382826 7.655807 5.970287 29 C 6.562426 7.036253 8.237068 6.632535 5.501387 30 C 7.522430 7.965347 9.363126 7.679925 6.298551 31 C 8.895587 9.288107 10.656908 8.982990 7.708734 32 H 1.094772 2.806412 2.638818 2.154706 2.114094 33 H 2.845060 1.092469 3.455606 4.188149 2.618095 34 H 2.745506 1.088790 2.860909 4.219358 3.077368 35 H 2.164018 4.187895 3.522097 1.090998 2.739954 36 H 2.169371 4.235401 2.686586 1.093192 3.442218 37 H 2.165079 4.704689 4.007847 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728880 39 H 3.746288 3.881245 2.131194 3.615206 4.907572 40 H 5.161667 5.049979 3.426969 5.635913 6.479559 41 H 5.624139 5.704421 3.426538 5.380072 7.007166 42 H 4.969642 2.862387 3.711750 6.238533 5.568639 43 H 4.949648 5.364386 7.153404 5.830681 3.498194 44 H 6.419482 4.448489 4.798630 7.183246 6.978318 45 H 6.339654 6.867398 8.570087 6.883472 4.849138 46 H 4.547187 5.149463 6.111792 4.616021 3.709177 47 H 8.285586 8.719470 10.374906 8.627777 6.868241 48 H 7.027736 7.463987 8.476783 6.967924 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620623 6.751774 0.000000 19 C 1.385830 2.786141 7.983724 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440353 4.090216 6.840810 4.147699 4.709718 22 C 6.648720 7.243274 1.373378 8.011591 8.524003 23 C 2.370378 2.387622 8.613961 1.388696 1.387836 24 C 7.881116 7.709849 1.467736 9.232566 9.085672 25 C 4.603364 4.080365 7.279746 5.198599 4.728415 26 C 9.106817 9.076656 2.508191 10.473579 10.449521 27 C 8.053793 7.461028 2.478593 9.350827 8.835708 28 C 10.293220 10.057263 3.777470 11.649724 11.440158 29 C 9.370113 8.619745 3.758572 10.646876 9.980081 30 C 10.414465 9.856381 4.267149 11.731804 11.230965 31 C 11.754065 11.065229 5.695661 13.054463 12.426877 32 H 2.755093 3.857354 4.315326 3.989267 4.830674 33 H 4.123354 4.468659 3.613322 5.446780 5.718562 34 H 2.909056 4.160996 4.714457 4.188931 5.155747 35 H 4.550484 3.809584 4.075327 5.572158 4.968450 36 H 3.361579 2.986911 5.339846 4.148455 3.837473 37 H 4.552381 4.617143 4.323439 5.521542 5.573076 38 H 3.982394 2.865928 4.858594 5.029569 4.178410 39 H 3.355178 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651726 1.083858 3.414817 41 H 3.846560 2.167045 8.857449 3.404513 1.084608 42 H 3.348615 4.590991 7.110506 3.981157 5.089890 43 H 7.567553 8.279123 2.219711 8.922191 9.548601 44 H 5.484124 4.605322 7.995011 5.958826 5.139735 45 H 9.245920 9.484278 2.740923 10.618170 10.833805 46 H 7.275033 6.488328 2.666109 8.525851 7.851129 47 H 11.234532 11.094399 4.655269 12.600874 12.476677 48 H 9.697446 8.689205 4.628207 10.915619 10.012042 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711923 8.835275 0.000000 24 C 7.860855 2.536321 9.745505 0.000000 25 C 2.089868 7.649854 5.229783 8.000662 0.000000 26 C 8.956938 3.029840 11.059242 1.403628 9.169873 27 C 7.984110 3.768226 9.670120 1.403631 7.769276 28 C 10.004110 4.411476 12.148409 2.425152 10.005240 29 C 9.140063 4.951297 10.892663 2.426028 8.733876 30 C 10.089497 5.212497 12.076062 2.799648 9.809601 31 C 11.324905 6.617333 13.335407 4.228186 10.895550 32 H 4.797995 4.233723 4.857396 5.688929 5.924696 33 H 3.247187 3.775450 6.101289 4.632093 3.889985 34 H 2.645731 4.498239 5.139475 5.982657 4.132621 35 H 6.304950 4.871666 5.719060 4.864299 6.452197 36 H 5.961859 5.803166 4.322766 6.375348 6.415590 37 H 6.876259 4.697679 5.948862 5.370291 7.496915 38 H 3.670971 5.579725 5.075816 5.536890 3.129000 39 H 4.554005 7.206654 3.374994 7.310133 4.102693 40 H 4.638257 8.531003 2.164101 9.965657 5.933377 41 H 5.519573 9.390201 2.146743 9.746192 5.203565 42 H 1.080768 6.923078 4.803514 8.248527 3.149763 43 H 7.584809 1.081203 9.808188 2.945839 8.443537 44 H 3.135220 8.478637 5.778392 8.579127 1.081218 45 H 9.135725 2.738514 11.322701 2.164574 9.573139 46 H 7.326199 4.029111 8.748932 2.148172 7.002166 47 H 10.886880 5.076505 13.148641 3.409849 10.947477 48 H 9.442513 5.892866 11.027630 3.411086 8.807538 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717235 3.717186 2.451725 2.451520 1.428539 32 H 6.810286 6.134509 8.076436 7.512872 8.386328 33 H 5.732438 4.912360 6.826526 6.151668 7.009324 34 H 7.025601 6.429238 8.245521 7.742150 8.564230 35 H 6.188019 4.660974 7.125905 5.841625 6.979975 36 H 7.661224 6.340481 8.715633 7.574538 8.680496 37 H 6.510339 5.573652 7.606851 6.817915 7.743660 38 H 6.875145 5.164524 7.722424 6.240624 7.449088 39 H 8.704203 6.881842 9.575610 7.946610 9.241725 40 H 11.150175 10.190947 12.375719 11.515043 12.545936 41 H 11.133142 9.364075 12.047994 10.426533 11.729441 42 H 9.279958 8.532130 10.409042 9.746012 10.623476 43 H 2.927465 4.311183 4.259347 5.312260 5.292570 44 H 9.751016 8.197387 10.478100 9.043511 10.156504 45 H 1.085277 3.406938 2.133534 3.878282 3.390352 46 H 3.396502 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324239 3.300745 0.000000 34 H 9.927202 2.577938 1.778457 0.000000 35 H 8.219216 3.061658 4.289971 4.727905 0.000000 36 H 9.955404 2.501118 4.743211 4.519876 1.775655 37 H 9.049498 2.483795 4.906065 4.855770 1.774297 38 H 8.614326 4.033244 2.566972 3.473979 3.487209 39 H 10.381475 4.310796 4.507705 4.621124 3.491373 40 H 13.895591 4.521076 6.125968 4.662364 6.452118 41 H 12.859544 5.808985 6.569870 6.159164 5.525998 42 H 11.906695 4.727152 3.640892 2.544184 6.712145 43 H 6.626578 5.172263 4.590876 5.263723 5.934387 44 H 11.148141 6.857777 4.779967 5.184239 7.047474 45 H 4.583062 6.842574 5.943801 7.048339 6.647886 46 H 4.597578 5.563244 4.414393 5.917084 3.817610 47 H 2.673750 8.957174 7.721295 9.091368 8.142034 48 H 2.673389 8.041727 6.638472 8.268369 6.066527 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983673 4.822040 0.000000 39 H 3.134719 4.672884 2.394301 0.000000 40 H 4.960414 6.180217 6.006811 4.954214 0.000000 41 H 4.505687 6.274828 4.731283 2.501033 4.303223 42 H 6.195837 7.016240 4.496624 5.224596 4.234996 43 H 6.849161 5.674809 6.556697 8.261339 9.376353 44 H 7.091792 8.242657 3.647724 4.459293 6.724886 45 H 7.970226 6.712370 7.409690 9.223329 11.207294 46 H 5.513850 4.974269 4.243762 5.854373 9.416645 47 H 9.700527 8.515488 8.757888 10.637976 13.290563 48 H 7.822043 7.237447 6.325692 7.910746 11.840317 41 42 43 44 45 41 H 0.000000 42 H 5.989480 0.000000 43 H 10.433093 7.587716 0.000000 44 H 5.408672 4.166922 9.274840 0.000000 45 H 11.589760 9.338265 2.281069 10.236649 0.000000 46 H 8.334829 7.936832 4.777693 7.401755 4.298912 47 H 13.105131 11.247225 4.716006 11.429501 2.459397 48 H 10.352027 10.137526 6.332113 8.996871 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865683 0.0627992 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1360272506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0817703868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2296 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001423 -0.000001690 -0.000001085 2 9 0.000000962 -0.000001205 0.000001086 3 9 -0.000000589 0.000000906 0.000002717 4 8 -0.000000645 0.000000875 0.000000873 5 7 0.000000420 -0.000000308 0.000002237 6 7 0.000000049 -0.000000292 -0.000001448 7 7 -0.000000250 0.000000196 0.000002783 8 7 0.000000071 -0.000000638 0.000004299 9 7 -0.000000774 0.000001249 -0.000003430 10 6 -0.000000143 0.000000290 0.000000264 11 6 0.000000226 -0.000000582 -0.000000550 12 6 0.000000314 -0.000000839 0.000001198 13 6 -0.000000224 0.000000159 0.000001559 14 6 -0.000000400 0.000000778 -0.000001226 15 6 0.000000421 -0.000000527 -0.000001562 16 6 0.000000399 -0.000000274 0.000000975 17 6 -0.000000781 0.000001131 0.000001562 18 6 0.000000887 -0.000000497 -0.000001710 19 6 0.000000072 -0.000000190 0.000001858 20 6 -0.000000814 0.000001392 0.000001951 21 6 0.000000352 -0.000000815 0.000003262 22 6 0.000001090 -0.000001589 -0.000002168 23 6 -0.000000812 0.000000560 0.000002367 24 6 0.000000072 -0.000000344 -0.000002231 25 6 0.000000223 0.000000077 0.000003498 26 6 0.000000269 -0.000000801 -0.000002813 27 6 -0.000000396 0.000000437 -0.000001586 28 6 0.000000472 -0.000000338 -0.000003121 29 6 -0.000000877 0.000001039 -0.000002479 30 6 -0.000000408 0.000000411 -0.000002640 31 6 -0.000000243 0.000001037 -0.000003383 32 1 0.000000492 -0.000000756 -0.000000607 33 1 0.000000608 -0.000000865 0.000000850 34 1 0.000001032 -0.000001266 0.000001192 35 1 -0.000000777 0.000001031 -0.000001331 36 1 -0.000000595 0.000000834 -0.000000906 37 1 -0.000000188 0.000000317 -0.000002096 38 1 -0.000000591 0.000000725 0.000001267 39 1 -0.000001244 0.000001634 0.000001294 40 1 0.000000455 -0.000000692 0.000001992 41 1 -0.000001469 0.000002010 0.000002319 42 1 0.000001114 -0.000001639 0.000003122 43 1 0.000001469 -0.000002173 -0.000002224 44 1 -0.000000629 0.000000749 0.000004284 45 1 0.000001113 -0.000001383 -0.000003125 46 1 -0.000000672 0.000000936 -0.000001454 47 1 0.000000608 -0.000000712 -0.000003642 48 1 -0.000001093 0.000001643 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004299 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000084 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 1.14D-11 DEPred=-4.03D-11 R=-2.82D-01 Trust test=-2.82D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.42702443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49530 0.50470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 -0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.216881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632378 2.627219 2 9 0 -3.562716 -1.019387 1.751029 3 9 0 -6.953507 -0.906460 -1.481386 4 8 0 -0.769918 0.276125 -1.203122 5 7 0 -2.139450 1.986226 0.764313 6 7 0 1.556495 -1.068166 0.257568 7 7 0 -1.855717 2.696812 -0.348944 8 7 0 -3.727015 3.486211 0.631604 9 7 0 8.614123 0.926861 -1.746302 10 6 0 -1.497959 -0.215962 -0.101466 11 6 0 -0.872972 -1.582251 0.305330 12 6 0 -1.382471 0.793794 1.068544 13 6 0 -2.971773 -0.418663 -0.466349 14 6 0 -0.802245 -2.536021 -0.888547 15 6 0 0.489480 -1.405533 0.914394 16 6 0 -3.934363 -0.804110 0.467464 17 6 0 -3.417753 -0.207623 -1.772131 18 6 0 2.656132 -0.963919 1.077845 19 6 0 -5.274465 -0.974713 0.158355 20 6 0 -4.752259 -0.367607 -2.134343 21 6 0 -3.261638 2.458898 1.325452 22 6 0 2.412125 -1.233189 2.402277 23 6 0 -5.660249 -0.748764 -1.156404 24 6 0 3.943309 -0.572075 0.491432 25 6 0 -2.836580 3.584768 -0.383141 26 6 0 5.139769 -0.644765 1.221753 27 6 0 3.983324 -0.109701 -0.833252 28 6 0 6.342745 -0.258789 0.652449 29 6 0 5.180903 0.277433 -1.414431 30 6 0 6.368260 0.205834 -0.671540 31 6 0 7.606034 0.603046 -1.263876 32 1 0 -1.530802 -2.008694 1.069484 33 1 0 -0.332057 1.063930 1.199489 34 1 0 -1.766361 0.383444 2.001124 35 1 0 -0.133948 -2.135064 -1.652019 36 1 0 -1.794046 -2.674800 -1.326886 37 1 0 -0.424293 -3.510978 -0.570036 38 1 0 -0.985777 1.225710 -1.277566 39 1 0 -2.686395 0.084262 -2.517597 40 1 0 -5.988679 -1.270778 0.917956 41 1 0 -5.088638 -0.201827 -3.152056 42 1 0 -3.687837 2.036041 2.224122 43 1 0 3.095440 -1.208811 3.239825 44 1 0 -2.900920 4.328218 -1.165557 45 1 0 5.137319 -1.016760 2.241282 46 1 0 3.057950 -0.056516 -1.396684 47 1 0 7.264298 -0.319360 1.222350 48 1 0 5.204634 0.636872 -2.438246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545421 4.266741 6.301802 0.000000 5 N 4.998348 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332835 8.687362 3.058256 4.821422 7 N 5.869600 4.597159 6.344562 2.787168 1.350844 8 N 7.094662 4.645483 5.845557 4.734479 2.188134 9 N 9.345173 12.817746 15.677448 9.422247 11.093457 10 C 3.815711 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593716 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952751 4.109470 6.391006 2.829871 4.997077 15 C 1.749150 4.155642 7.834979 2.982940 4.293929 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233382 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255424 9.944754 4.298644 5.639084 19 C 6.554957 2.338523 2.347892 4.869204 4.354613 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884156 3.517134 5.730085 4.167356 1.340747 22 C 1.712500 6.014030 10.144194 5.040073 5.810714 23 C 7.506174 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624112 11.079009 5.079908 6.604493 25 C 7.016487 5.126421 6.190829 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453872 7.753606 27 C 4.966883 8.027998 10.984952 4.783197 6.665845 28 C 6.077045 9.995176 13.481953 7.370159 8.774978 29 C 6.285575 9.388969 12.192210 5.954572 7.826523 30 C 6.759459 10.295353 13.392630 7.158289 8.809801 31 C 8.183990 11.681734 14.639199 8.382550 10.049935 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241231 3.883499 7.410340 2.566106 2.075254 34 H 3.293699 2.292896 6.379515 3.357321 2.058593 35 H 4.400842 4.958016 6.931448 2.533732 5.181287 36 H 4.822372 3.916905 5.456275 3.126038 5.120310 37 H 3.893458 4.630882 7.088350 3.855179 5.911133 38 H 5.144993 4.566559 6.340465 0.976652 2.465485 39 H 6.427117 4.495236 4.501501 2.331853 3.832433 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781122 3.094367 5.749235 4.832965 2.128620 43 H 2.449357 6.825206 11.106872 6.073369 6.613660 44 H 7.958095 6.127098 6.627599 4.578432 3.128764 45 H 4.435178 8.713837 12.651423 6.959233 8.009415 46 H 4.893488 7.393811 10.047828 3.847167 5.987960 47 H 6.780615 10.862494 14.484504 8.413451 9.693091 48 H 7.109492 9.856960 12.293000 6.111542 8.124821 6 7 8 9 10 6 N 0.000000 7 N 5.117237 0.000000 8 N 6.985537 2.255300 0.000000 9 N 7.603008 10.709944 12.826083 0.000000 10 C 3.191371 2.945079 4.383168 10.308527 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572408 2.419652 3.596792 10.386190 1.549796 13 C 4.631536 3.311428 4.126006 11.733785 1.531782 14 C 3.005301 5.365028 6.865305 10.069523 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501210 4.152560 4.298463 12.859297 2.570149 17 C 5.440897 3.591819 4.417917 12.085271 2.544956 18 C 1.375836 5.982764 7.794059 6.859192 4.382544 19 C 6.832319 5.042349 4.745356 14.146963 3.860726 20 C 6.783244 4.579112 4.853194 13.434523 3.840060 21 C 6.065885 2.199277 1.324150 12.361898 3.507354 22 C 2.314976 6.420951 7.943366 7.767967 4.753129 23 C 7.360892 5.196003 4.986920 14.384485 4.326827 24 C 2.449016 6.709737 8.678894 5.391731 5.485047 25 C 6.431128 1.323528 1.353623 11.833904 4.039405 26 C 3.734806 7.910124 9.799648 4.832235 6.781904 27 C 2.828080 6.496574 8.632827 4.832435 5.530937 28 C 4.870236 8.772294 10.743627 3.509834 7.876983 29 C 4.212190 7.516826 9.686770 3.509829 6.824552 30 C 5.063536 8.599002 10.694561 2.592083 7.898120 31 C 6.457914 9.733740 11.846665 1.163544 9.214372 32 H 3.327944 4.925373 5.933722 10.930034 2.141516 33 H 2.999946 2.717626 4.209000 9.419693 2.165626 34 H 4.023498 3.298860 3.917513 11.049568 2.202773 35 H 2.764488 5.292403 7.051510 9.268928 2.819166 36 H 4.039541 5.460256 6.747600 11.021700 2.763188 37 H 3.252043 6.374521 7.830234 10.137603 3.497063 38 H 3.752552 1.945065 4.033507 9.615982 1.929756 39 H 5.199206 3.495497 4.751169 11.358106 2.709281 40 H 7.576729 5.867553 5.275041 15.005656 4.724238 41 H 7.518902 5.168300 5.456347 13.820845 4.711611 42 H 6.403628 3.227065 2.154215 12.974311 3.908380 43 H 3.358867 7.255834 8.682853 7.738115 5.766220 44 H 7.142464 2.102567 2.149697 12.020928 4.873413 45 H 4.093906 8.330813 10.071952 5.636192 7.082137 46 H 2.452417 5.729110 7.918372 5.653346 4.739126 47 H 5.836996 9.733496 11.646472 3.491130 8.862298 48 H 4.845976 7.645724 9.864941 3.491060 7.149309 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489408 0.000000 16 C 3.162896 3.070302 1.395405 3.827329 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404538 5.861328 4.277684 2.217233 19 C 4.445655 4.370775 2.449864 4.851231 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401267 22 C 3.912913 4.504050 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528344 6.982782 5.318055 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154004 6.680759 8.288422 6.583141 4.722121 27 C 5.200805 5.764103 6.971617 5.365795 4.115871 28 C 7.344290 7.807690 9.382831 7.655804 5.970288 29 C 6.562423 7.036310 8.237083 6.632506 5.501386 30 C 7.522430 7.965388 9.363136 7.679909 6.298551 31 C 8.895587 9.288153 10.656920 8.982971 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187897 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746289 3.881244 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479562 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969634 2.862385 3.711731 6.238517 5.568643 43 H 4.949647 5.364380 7.153401 5.830686 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339659 6.867392 8.570085 6.883488 4.849142 46 H 4.547182 5.149535 6.111811 4.615978 3.709173 47 H 8.285588 8.719483 10.374908 8.627780 6.868243 48 H 7.027731 7.464057 8.476802 6.967885 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751772 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090200 6.840833 4.147682 4.709699 22 C 6.648723 7.243269 1.373378 8.011595 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881125 7.709849 1.467735 9.232573 9.085671 25 C 4.603358 4.080354 7.279761 5.198592 4.728403 26 C 9.106823 9.076653 2.508191 10.473583 10.449518 27 C 8.053809 7.461033 2.478592 9.350838 8.835710 28 C 10.293228 10.057262 3.777470 11.649731 11.440156 29 C 9.370130 8.619751 3.758572 10.646888 9.980083 30 C 10.414478 9.856383 4.267149 11.731813 11.230965 31 C 11.754080 11.065233 5.695662 13.054475 12.426878 32 H 2.755096 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613342 5.446781 5.718560 34 H 2.909060 4.160998 4.714475 4.188935 5.155749 35 H 4.550473 3.809571 4.075327 5.572143 4.968434 36 H 3.361566 2.986910 5.339844 4.148440 3.837467 37 H 4.552376 4.617140 4.323429 5.521536 5.573072 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590970 7.110531 3.981132 5.089865 43 H 7.567556 8.279116 2.219712 8.922195 9.548597 44 H 5.484119 4.605313 7.995023 5.958820 5.139725 45 H 9.245922 9.484274 2.740924 10.618172 10.833802 46 H 7.275052 6.488337 2.666108 8.525864 7.851133 47 H 11.234538 11.094396 4.655269 12.600878 12.476673 48 H 9.697466 8.689214 4.628206 10.915633 10.012046 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711904 8.835276 0.000000 24 C 7.860894 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229774 8.000695 0.000000 26 C 8.956959 3.029839 11.059242 1.403628 9.169884 27 C 7.984183 3.768228 9.670125 1.403630 7.769349 28 C 10.004145 4.411477 12.148411 2.425153 10.005267 29 C 9.140144 4.951300 10.892668 2.426028 8.733960 30 C 10.089560 5.212499 12.076066 2.799649 9.809661 31 C 11.324977 6.617336 13.335412 4.228187 10.895620 32 H 4.797988 4.233724 4.857399 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632128 3.889984 34 H 2.645731 4.498241 5.139478 5.982685 4.132621 35 H 6.304940 4.871672 5.719044 4.864293 6.452189 36 H 5.961844 5.803169 4.322754 6.375341 6.415584 37 H 6.876251 4.697684 5.948856 5.370271 7.496910 38 H 3.670968 5.579711 5.075817 5.536901 3.128997 39 H 4.553990 7.206646 3.374994 7.310130 4.102682 40 H 4.638242 8.531010 2.164101 9.965666 5.933372 41 H 5.519554 9.390196 2.146743 9.746187 5.203553 42 H 1.080768 6.923087 4.803488 8.248568 3.149764 43 H 7.584811 1.081203 9.808189 2.945841 8.443527 44 H 3.135220 8.478628 5.778385 8.579158 1.081218 45 H 9.135722 2.738511 11.322701 2.164574 9.573125 46 H 7.326290 4.029113 8.748939 2.148172 7.002264 47 H 10.886904 5.076504 13.148642 3.409850 10.947491 48 H 9.442615 5.892869 11.027638 3.411086 8.807648 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134506 8.076437 7.512868 8.386327 33 H 5.732453 4.912429 6.826552 6.151738 7.009374 34 H 7.025615 6.429289 8.245543 7.742204 8.564271 35 H 6.188025 4.660945 7.125906 5.841595 6.979961 36 H 7.661227 6.340458 8.715632 7.574513 8.680482 37 H 6.510336 5.573604 7.606839 6.817865 7.743628 38 H 6.875143 5.164562 7.722430 6.240665 7.449112 39 H 8.704198 6.881844 9.575606 7.946613 9.241725 40 H 11.150182 10.190960 12.375727 11.515057 12.545948 41 H 11.133136 9.364072 12.047988 10.426529 11.729436 42 H 9.279983 8.532200 10.409080 9.746091 10.623539 43 H 2.927464 4.311187 4.259348 5.312266 5.292574 44 H 9.751025 8.197461 10.478125 9.043597 10.156564 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324294 3.300744 0.000000 34 H 9.927247 2.577938 1.778457 0.000000 35 H 8.219199 3.061658 4.289978 4.727908 0.000000 36 H 9.955388 2.501116 4.743215 4.519875 1.775655 37 H 9.049462 2.483797 4.906069 4.855773 1.774296 38 H 8.614355 4.033245 2.566969 3.473979 3.487209 39 H 10.381476 4.310801 4.507703 4.621126 3.491363 40 H 13.895604 4.521078 6.125969 4.662367 6.452103 41 H 12.859539 5.808990 6.569867 6.159166 5.525981 42 H 11.906767 4.727141 3.640897 2.544184 6.712131 43 H 6.626583 5.172264 4.590867 5.263722 5.934395 44 H 11.148213 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842579 5.943793 7.048336 6.647907 46 H 4.597579 5.563239 4.414483 5.917148 3.817561 47 H 2.673750 8.957176 7.721310 9.091382 8.142041 48 H 2.673390 8.041722 6.638557 8.268434 6.066485 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134725 4.672884 2.394301 0.000000 40 H 4.960397 6.180211 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496619 5.224578 4.234973 43 H 6.849164 5.674816 6.556680 8.261329 9.376361 44 H 7.091788 8.242652 3.647722 4.459282 6.724882 45 H 7.970241 6.712389 7.409674 9.223322 11.207299 46 H 5.513814 4.974200 4.243821 5.854380 9.416660 47 H 9.700531 8.515486 8.757886 10.637970 13.290570 48 H 7.822008 7.237382 6.325749 7.910753 11.840333 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433087 7.587724 0.000000 44 H 5.408660 4.166922 9.274827 0.000000 45 H 11.589755 9.338268 2.281061 10.236632 0.000000 46 H 8.334827 7.936917 4.777698 7.401854 4.298911 47 H 13.105124 11.247253 4.716005 11.429512 2.459396 48 H 10.352024 10.137622 6.332120 8.996987 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357542667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814973447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001321 -0.000001753 -0.000001353 2 9 0.000000833 -0.000001199 0.000000940 3 9 -0.000000752 0.000000875 0.000002698 4 8 -0.000000560 0.000000799 0.000000609 5 7 0.000000352 -0.000000559 0.000002381 6 7 0.000000286 -0.000000119 -0.000001452 7 7 -0.000000190 0.000000127 0.000002722 8 7 0.000000334 -0.000000476 0.000004073 9 7 -0.000000752 0.000001289 -0.000003469 10 6 -0.000000136 0.000000045 0.000000558 11 6 0.000000114 -0.000000224 -0.000000622 12 6 0.000000457 -0.000000724 0.000001182 13 6 -0.000000293 0.000000225 0.000001199 14 6 -0.000000397 0.000000561 -0.000001272 15 6 0.000000395 -0.000000646 -0.000001116 16 6 0.000000354 -0.000000357 0.000001348 17 6 -0.000000740 0.000001105 0.000001619 18 6 0.000000547 -0.000000709 -0.000001757 19 6 0.000000155 -0.000000184 0.000001940 20 6 -0.000000968 0.000001359 0.000001972 21 6 0.000000631 -0.000000924 0.000003171 22 6 0.000001172 -0.000001554 -0.000002051 23 6 -0.000000536 0.000000670 0.000002244 24 6 0.000000203 -0.000000309 -0.000002203 25 6 -0.000000304 0.000000252 0.000003759 26 6 0.000000592 -0.000000767 -0.000002851 27 6 -0.000000366 0.000000586 -0.000001904 28 6 0.000000332 -0.000000342 -0.000003244 29 6 -0.000000596 0.000001003 -0.000002211 30 6 -0.000000213 0.000000530 -0.000002864 31 6 -0.000000831 0.000000832 -0.000003069 32 1 0.000000548 -0.000000744 -0.000000581 33 1 0.000000590 -0.000000812 0.000000892 34 1 0.000000965 -0.000001357 0.000001125 35 1 -0.000000733 0.000001083 -0.000001336 36 1 -0.000000579 0.000000845 -0.000000889 37 1 -0.000000207 0.000000347 -0.000002091 38 1 -0.000000604 0.000000812 0.000001293 39 1 -0.000001199 0.000001616 0.000001340 40 1 0.000000444 -0.000000695 0.000002018 41 1 -0.000001489 0.000002008 0.000002292 42 1 0.000001053 -0.000001537 0.000003124 43 1 0.000001519 -0.000002129 -0.000002264 44 1 -0.000000587 0.000000708 0.000004278 45 1 0.000001085 -0.000001440 -0.000003090 46 1 -0.000000655 0.000000956 -0.000001457 47 1 0.000000572 -0.000000745 -0.000003626 48 1 -0.000001163 0.000001670 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000032 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 4.09D-12 DEPred=-3.22D-11 R=-1.27D-01 Trust test=-1.27D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.21081784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 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0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.061124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632406 2.627214 2 9 0 -3.562710 -1.019369 1.751038 3 9 0 -6.953518 -0.906451 -1.481359 4 8 0 -0.769922 0.276102 -1.203141 5 7 0 -2.139430 1.986226 0.764291 6 7 0 1.556490 -1.068171 0.257568 7 7 0 -1.855702 2.696801 -0.348974 8 7 0 -3.726980 3.486227 0.631589 9 7 0 8.614109 0.926913 -1.746278 10 6 0 -1.497958 -0.215972 -0.101475 11 6 0 -0.872976 -1.582261 0.305328 12 6 0 -1.382457 0.793792 1.068526 13 6 0 -2.971776 -0.418668 -0.466349 14 6 0 -0.802252 -2.536039 -0.888544 15 6 0 0.489476 -1.405546 0.914392 16 6 0 -3.934363 -0.804101 0.467473 17 6 0 -3.417761 -0.207638 -1.772130 18 6 0 2.656127 -0.963930 1.077845 19 6 0 -5.274467 -0.974699 0.158374 20 6 0 -4.752271 -0.367617 -2.134333 21 6 0 -3.261606 2.458915 1.325440 22 6 0 2.412122 -1.233213 2.402275 23 6 0 -5.660257 -0.748760 -1.156386 24 6 0 3.943303 -0.572076 0.491435 25 6 0 -2.836556 3.584767 -0.383167 26 6 0 5.139767 -0.644794 1.221747 27 6 0 3.983311 -0.109661 -0.833235 28 6 0 6.342740 -0.258806 0.652448 29 6 0 5.180889 0.277487 -1.414408 30 6 0 6.368250 0.205859 -0.671526 31 6 0 7.606021 0.603086 -1.263856 32 1 0 -1.530809 -2.008697 1.069484 33 1 0 -0.332040 1.063922 1.199464 34 1 0 -1.766345 0.383450 2.001110 35 1 0 -0.133951 -2.135090 -1.652017 36 1 0 -1.794053 -2.674813 -1.326885 37 1 0 -0.424308 -3.510996 -0.570026 38 1 0 -0.985775 1.225688 -1.277590 39 1 0 -2.686405 0.084236 -2.517602 40 1 0 -5.988679 -1.270752 0.917981 41 1 0 -5.088654 -0.201845 -3.152046 42 1 0 -3.687800 2.036070 2.224117 43 1 0 3.095438 -1.208839 3.239822 44 1 0 -2.900896 4.328211 -1.165589 45 1 0 5.137320 -1.016823 2.241264 46 1 0 3.057935 -0.056454 -1.396659 47 1 0 7.264297 -0.319399 1.222342 48 1 0 5.204615 0.636958 -2.438212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455012 0.000000 3 F 8.771404 4.686014 0.000000 4 O 4.545435 4.266742 6.301802 0.000000 5 N 4.998362 3.468861 6.048634 2.944633 0.000000 6 N 2.562168 5.332827 8.687362 3.058256 4.821404 7 N 5.869617 4.597157 6.344561 2.787167 1.350844 8 N 7.094674 4.645487 5.845573 4.734483 2.188134 9 N 9.345171 12.817728 15.677449 9.422239 11.093408 10 C 3.815719 2.887984 5.669566 1.409198 2.451676 11 C 2.840248 3.105092 6.373537 2.395749 3.814270 12 C 3.593730 2.916655 6.358417 2.409081 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826798 14 C 3.952743 4.109478 6.391014 2.829868 4.997078 15 C 1.749150 4.155637 7.834978 2.982946 4.293926 16 C 5.235165 1.353516 3.594958 3.737844 3.331037 17 C 6.233385 3.618374 3.615863 2.751147 3.588956 18 C 2.536709 6.255413 9.944753 4.298649 5.639070 19 C 6.554952 2.338522 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557360 21 C 5.884166 3.517138 5.730098 4.167359 1.340747 22 C 1.712500 6.014021 10.144191 5.040085 5.810715 23 C 7.506171 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624099 11.079009 5.079909 6.604468 25 C 7.016503 5.126422 6.190835 3.986301 2.087577 26 C 4.702662 8.726600 12.394466 6.453878 7.753596 27 C 4.966882 8.027980 10.984953 4.783186 6.665793 28 C 6.077045 9.995164 13.481954 7.370162 8.774958 29 C 6.285574 9.388951 12.192211 5.954559 7.826467 30 C 6.759458 10.295337 13.392631 7.158284 8.809761 31 C 8.183988 11.681717 14.639201 8.382543 10.049890 32 H 2.797385 2.360489 6.093236 3.311205 4.052527 33 H 3.241251 3.883498 7.410341 2.566108 2.075254 34 H 3.293708 2.292894 6.379515 3.357321 2.058593 35 H 4.400834 4.958024 6.931463 2.533732 5.181287 36 H 4.822367 3.916918 5.456285 3.126029 5.120311 37 H 3.893445 4.630887 7.088355 3.855178 5.911134 38 H 5.145009 4.566559 6.340465 0.976652 2.465485 39 H 6.427122 4.495236 4.501501 2.331852 3.832437 40 H 6.973144 2.577306 2.611601 5.841861 5.044625 41 H 8.347287 5.199720 2.601035 4.762155 5.368731 42 H 5.781129 3.094375 5.749253 4.832970 2.128620 43 H 2.449358 6.825197 11.106868 6.073382 6.613663 44 H 7.958112 6.127098 6.627605 4.578433 3.128764 45 H 4.435178 8.713831 12.651422 6.959245 8.009423 46 H 4.893487 7.393790 10.047828 3.847145 5.987892 47 H 6.780615 10.862484 14.484506 8.413457 9.693080 48 H 7.109490 9.856938 12.293002 6.111523 8.124750 6 7 8 9 10 6 N 0.000000 7 N 5.117222 0.000000 8 N 6.985520 2.255300 0.000000 9 N 7.603008 10.709897 12.826021 0.000000 10 C 3.191365 2.945078 4.383173 10.308514 0.000000 11 C 2.483722 4.438945 5.825922 10.025459 1.556547 12 C 3.572389 2.419652 3.596792 10.386153 1.549796 13 C 4.631533 3.311427 4.126016 11.733777 1.531782 14 C 3.005308 5.365026 6.865313 10.069538 2.546801 15 C 1.297598 4.891340 6.464358 8.861670 2.529223 16 C 5.501205 4.152557 4.298472 12.859286 2.570149 17 C 5.440898 3.591820 4.417932 12.085271 2.544956 18 C 1.375835 5.982756 7.794043 6.859191 4.382541 19 C 6.832316 5.042347 4.745367 14.146956 3.860726 20 C 6.783246 4.579113 4.853211 13.434526 3.840060 21 C 6.065867 2.199277 1.324150 12.361840 3.507359 22 C 2.314976 6.420958 7.943363 7.767965 4.753133 23 C 7.360892 5.196002 4.986935 14.384484 4.326827 24 C 2.449016 6.709717 8.678865 5.391731 5.485041 25 C 6.431113 1.323528 1.353623 11.833849 4.039407 26 C 3.734804 7.910121 9.799634 4.832235 6.781902 27 C 2.828083 6.496523 8.632770 4.832434 5.530921 28 C 4.870235 8.772281 10.743602 3.509833 7.876978 29 C 4.212192 7.516770 9.686704 3.509828 6.824535 30 C 5.063536 8.598966 10.694512 2.592083 7.898109 31 C 6.457914 9.733697 11.846609 1.163544 9.214360 32 H 3.327944 4.925372 5.933727 10.930035 2.141515 33 H 2.999922 2.717628 4.208998 9.419647 2.165626 34 H 4.023478 3.298860 3.917513 11.049529 2.202772 35 H 2.764493 5.292402 7.051519 9.268943 2.819168 36 H 4.039546 5.460252 6.747610 11.021713 2.763187 37 H 3.252057 6.374520 7.830240 10.137632 3.497063 38 H 3.752547 1.945064 4.033510 9.615961 1.929756 39 H 5.199209 3.495499 4.751184 11.358110 2.709280 40 H 7.576725 5.867551 5.275050 15.005646 4.724238 41 H 7.518905 5.168302 5.456366 13.820854 4.711611 42 H 6.403609 3.227065 2.154215 12.974252 3.908386 43 H 3.358867 7.255844 8.682852 7.738111 5.766224 44 H 7.142451 2.102567 2.149697 12.020872 4.873415 45 H 4.093902 8.330828 10.071958 5.636192 7.082140 46 H 2.452421 5.729039 7.918298 5.653346 4.739104 47 H 5.836995 9.733493 11.646457 3.491131 8.862297 48 H 4.845979 7.645649 9.864857 3.491059 7.149288 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520792 2.520285 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892227 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827337 4.486850 17 C 3.561089 3.635197 1.395888 3.611518 4.890694 18 C 3.665199 4.404524 5.861326 4.277687 2.217232 19 C 4.445655 4.370775 2.449864 4.851239 5.829256 20 C 4.740911 4.791954 2.440275 4.675114 6.152067 21 C 4.803883 2.523855 3.402204 5.991637 5.401263 22 C 3.912913 4.504049 6.154579 4.781114 2.437224 23 C 5.074386 5.062536 2.795182 5.183273 6.522170 24 C 4.924596 5.528322 6.982778 5.318062 3.578056 25 C 5.570265 3.465741 4.006582 6.469780 6.135908 26 C 6.154002 6.680749 8.288421 6.583140 4.722120 27 C 5.200808 5.764060 6.971609 5.365817 4.115872 28 C 7.344289 7.807673 9.382828 7.655806 5.970287 29 C 6.562425 7.036266 8.237074 6.632528 5.501387 30 C 7.522431 7.965356 9.363130 7.679922 6.298551 31 C 8.895587 9.288117 10.656913 8.982986 7.708734 32 H 1.094772 2.806413 2.638818 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188149 2.618096 34 H 2.745507 1.088790 2.860911 4.219359 3.077368 35 H 2.164018 4.187895 3.522096 1.090998 2.739954 36 H 2.169371 4.235401 2.686586 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728880 39 H 3.746288 3.881246 2.131194 3.615204 4.907571 40 H 5.161666 5.049979 3.426969 5.635912 6.479558 41 H 5.624138 5.704421 3.426537 5.380069 7.007165 42 H 4.969638 2.862386 3.711743 6.238527 5.568638 43 H 4.949648 5.364382 7.153402 5.830683 3.498193 44 H 6.419481 4.448488 4.798628 7.183244 6.978318 45 H 6.339655 6.867396 8.570087 6.883476 4.849139 46 H 4.547186 5.149479 6.111799 4.616012 3.709176 47 H 8.285586 8.719473 10.374908 8.627778 6.868242 48 H 7.027735 7.464002 8.476790 6.967915 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620624 6.751775 0.000000 19 C 1.385830 2.786141 7.983725 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440347 4.090212 6.840815 4.147693 4.709713 22 C 6.648719 7.243273 1.373378 8.011589 8.524001 23 C 2.370378 2.387622 8.613962 1.388696 1.387837 24 C 7.881118 7.709851 1.467735 9.232568 9.085673 25 C 4.603361 4.080362 7.279751 5.198596 4.728412 26 C 9.106818 9.076656 2.508191 10.473579 10.449522 27 C 8.053797 7.461032 2.478592 9.350830 8.835711 28 C 10.293221 10.057265 3.777470 11.649726 11.440160 29 C 9.370118 8.619750 3.758571 10.646880 9.980085 30 C 10.414469 9.856385 4.267149 11.731807 11.230968 31 C 11.754069 11.065234 5.695661 13.054467 12.426881 32 H 2.755093 3.857353 4.315326 3.989267 4.830673 33 H 4.123354 4.468659 3.613325 5.446780 5.718561 34 H 2.909058 4.160998 4.714458 4.188933 5.155749 35 H 4.550483 3.809581 4.075328 5.572156 4.968447 36 H 3.361578 2.986909 5.339846 4.148453 3.837470 37 H 4.552380 4.617141 4.323437 5.521541 5.573074 38 H 3.982393 2.865929 4.858596 5.029569 4.178411 39 H 3.355177 1.084343 6.524458 3.870433 2.149155 40 H 2.154283 3.869951 8.651726 1.083858 3.414817 41 H 3.846560 2.167045 8.857449 3.404513 1.084608 42 H 3.348606 4.590985 7.110510 3.981148 5.089882 43 H 7.567551 8.279120 2.219711 8.922189 9.548599 44 H 5.484121 4.605320 7.995015 5.958823 5.139733 45 H 9.245919 9.484278 2.740923 10.618169 10.833805 46 H 7.275038 6.488333 2.666108 8.525855 7.851133 47 H 11.234533 11.094400 4.655269 12.600874 12.476678 48 H 9.697452 8.689211 4.628206 10.915624 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711917 8.835274 0.000000 24 C 7.860864 2.536321 9.745506 0.000000 25 C 2.089868 7.649852 5.229781 8.000672 0.000000 26 C 8.956943 3.029840 11.059242 1.403627 9.169878 27 C 7.984127 3.768226 9.670123 1.403630 7.769295 28 C 10.004119 4.411477 12.148411 2.425152 10.005250 29 C 9.140083 4.951298 10.892667 2.426028 8.733898 30 C 10.089512 5.212497 12.076065 2.799648 9.809618 31 C 11.324923 6.617334 13.335411 4.228187 10.895570 32 H 4.797993 4.233723 4.857394 5.688929 5.924695 33 H 3.247188 3.775448 6.101289 4.632100 3.889984 34 H 2.645731 4.498235 5.139478 5.982660 4.132621 35 H 6.304947 4.871668 5.719058 4.864298 6.452195 36 H 5.961854 5.803167 4.322764 6.375347 6.415587 37 H 6.876256 4.697681 5.948860 5.370287 7.496913 38 H 3.670970 5.579723 5.075816 5.536896 3.128999 39 H 4.554002 7.206652 3.374994 7.310135 4.102691 40 H 4.638250 8.531002 2.164101 9.965658 5.933374 41 H 5.519568 9.390200 2.146743 9.746193 5.203563 42 H 1.080768 6.923077 4.803505 8.248535 3.149764 43 H 7.584807 1.081203 9.808186 2.945840 8.443533 44 H 3.135220 8.478635 5.778390 8.579137 1.081218 45 H 9.135724 2.738513 11.322701 2.164574 9.573138 46 H 7.326220 4.029111 8.748936 2.148172 7.002191 47 H 10.886886 5.076505 13.148642 3.409849 10.947484 48 H 9.442538 5.892866 11.027636 3.411086 8.807566 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451725 2.451520 1.428539 32 H 6.810286 6.134509 8.076436 7.512871 8.386328 33 H 5.732441 4.912374 6.826531 6.151682 7.009334 34 H 7.025601 6.429247 8.245523 7.742160 8.564237 35 H 6.188021 4.660967 7.125906 5.841618 6.979972 36 H 7.661225 6.340476 8.715633 7.574533 8.680493 37 H 6.510338 5.573641 7.606848 6.817904 7.743653 38 H 6.875148 5.164536 7.722429 6.240637 7.449097 39 H 8.704205 6.881846 9.575613 7.946615 9.241729 40 H 11.150175 10.190951 12.375720 11.515047 12.545939 41 H 11.133143 9.364077 12.047996 10.426536 11.729444 42 H 9.279963 8.532145 10.409050 9.746030 10.623490 43 H 2.927465 4.311183 4.259347 5.312261 5.292571 44 H 9.751021 8.197407 10.478110 9.043535 10.156522 45 H 1.085277 3.406937 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324250 3.300746 0.000000 34 H 9.927210 2.577940 1.778457 0.000000 35 H 8.219212 3.061658 4.289972 4.727906 0.000000 36 H 9.955400 2.501118 4.743212 4.519877 1.775655 37 H 9.049490 2.483796 4.906066 4.855772 1.774296 38 H 8.614337 4.033244 2.566970 3.473979 3.487209 39 H 10.381480 4.310795 4.507704 4.621126 3.491370 40 H 13.895595 4.521075 6.125969 4.662366 6.452116 41 H 12.859548 5.808984 6.569869 6.159167 5.525994 42 H 11.906712 4.727148 3.640894 2.544184 6.712141 43 H 6.626579 5.172263 4.590872 5.263718 5.934390 44 H 11.148162 6.857776 4.779967 5.184239 7.047472 45 H 4.583062 6.842575 5.943800 7.048335 6.647891 46 H 4.597578 5.563243 4.414411 5.917096 3.817600 47 H 2.673750 8.957175 7.721298 9.091368 8.142036 48 H 2.673389 8.041726 6.638490 8.268382 6.066518 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983673 4.822040 0.000000 39 H 3.134717 4.672882 2.394303 0.000000 40 H 4.960412 6.180217 6.006811 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195830 7.016235 4.496622 5.224591 4.234987 43 H 6.849162 5.674812 6.556694 8.261337 9.376351 44 H 7.091789 8.242655 3.647723 4.459291 6.724883 45 H 7.970229 6.712374 7.409689 9.223330 11.207293 46 H 5.513842 4.974253 4.243779 5.854378 9.416649 47 H 9.700528 8.515487 8.757891 10.637978 13.290563 48 H 7.822036 7.237432 6.325708 7.910753 11.840322 41 42 43 44 45 41 H 0.000000 42 H 5.989474 0.000000 43 H 10.433091 7.587714 0.000000 44 H 5.408670 4.166922 9.274836 0.000000 45 H 11.589760 9.338265 2.281068 10.236648 0.000000 46 H 8.334832 7.936851 4.777693 7.401780 4.298911 47 H 13.105132 11.247231 4.716006 11.429507 2.459397 48 H 10.352031 10.137548 6.332114 8.996902 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1360747698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0818178818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3129 593. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001335 -0.000001720 -0.000001270 2 9 0.000000939 -0.000001239 0.000001193 3 9 -0.000000549 0.000000904 0.000002738 4 8 -0.000000574 0.000000798 0.000000728 5 7 0.000000289 -0.000000364 0.000002295 6 7 -0.000000098 -0.000000292 -0.000001423 7 7 -0.000000158 0.000000249 0.000002682 8 7 0.000000096 -0.000000637 0.000004340 9 7 -0.000000879 0.000001214 -0.000003402 10 6 -0.000000039 0.000000173 0.000000438 11 6 0.000000242 -0.000000441 -0.000000583 12 6 0.000000462 -0.000000825 0.000001226 13 6 -0.000000137 0.000000227 0.000001344 14 6 -0.000000374 0.000000699 -0.000001243 15 6 0.000000510 -0.000000513 -0.000001417 16 6 0.000000193 -0.000000320 0.000001085 17 6 -0.000000843 0.000001137 0.000001470 18 6 0.000000704 -0.000000564 -0.000001902 19 6 0.000000037 -0.000000186 0.000001802 20 6 -0.000000936 0.000001350 0.000002041 21 6 0.000000433 -0.000000882 0.000003273 22 6 0.000001081 -0.000001622 -0.000001899 23 6 -0.000000677 0.000000611 0.000002309 24 6 0.000000229 -0.000000299 -0.000002252 25 6 0.000000115 0.000000101 0.000003546 26 6 0.000000436 -0.000000770 -0.000002800 27 6 -0.000000387 0.000000515 -0.000001797 28 6 0.000000395 -0.000000366 -0.000003076 29 6 -0.000000812 0.000001001 -0.000002372 30 6 -0.000000424 0.000000449 -0.000002752 31 6 -0.000000240 0.000001042 -0.000003351 32 1 0.000000517 -0.000000751 -0.000000582 33 1 0.000000567 -0.000000852 0.000000866 34 1 0.000000985 -0.000001301 0.000001151 35 1 -0.000000779 0.000001044 -0.000001314 36 1 -0.000000586 0.000000836 -0.000000898 37 1 -0.000000208 0.000000356 -0.000002105 38 1 -0.000000616 0.000000773 0.000001287 39 1 -0.000001211 0.000001634 0.000001332 40 1 0.000000476 -0.000000694 0.000001999 41 1 -0.000001470 0.000002013 0.000002316 42 1 0.000001084 -0.000001565 0.000003089 43 1 0.000001554 -0.000002146 -0.000002192 44 1 -0.000000623 0.000000763 0.000004255 45 1 0.000001104 -0.000001404 -0.000003088 46 1 -0.000000663 0.000000935 -0.000001456 47 1 0.000000617 -0.000000717 -0.000003628 48 1 -0.000001117 0.000001646 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004340 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000057 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -3.64D-12 DEPred=-6.06D-12 R= 6.00D-01 Trust test= 6.00D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.03328957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 -0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 -0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01152 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.170074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632339 2.627223 2 9 0 -3.562722 -1.019405 1.751019 3 9 0 -6.953495 -0.906475 -1.481417 4 8 0 -0.769916 0.276156 -1.203101 5 7 0 -2.139476 1.986226 0.764340 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855739 2.696828 -0.348906 8 7 0 -3.727063 3.486186 0.631625 9 7 0 8.614145 0.926792 -1.746328 10 6 0 -1.497961 -0.215947 -0.101455 11 6 0 -0.872966 -1.582237 0.305330 12 6 0 -1.382487 0.793799 1.068565 13 6 0 -2.971771 -0.418655 -0.466349 14 6 0 -0.802235 -2.535996 -0.888555 15 6 0 0.489485 -1.405515 0.914394 16 6 0 -3.934363 -0.804120 0.467453 17 6 0 -3.417744 -0.207605 -1.772132 18 6 0 2.656138 -0.963904 1.077845 19 6 0 -5.274461 -0.974731 0.158335 20 6 0 -4.752247 -0.367596 -2.134353 21 6 0 -3.261680 2.458874 1.325469 22 6 0 2.412127 -1.233157 2.402280 23 6 0 -5.660240 -0.748771 -1.156424 24 6 0 3.943318 -0.572075 0.491428 25 6 0 -2.836615 3.584768 -0.383107 26 6 0 5.139772 -0.644728 1.221762 27 6 0 3.983342 -0.109753 -0.833274 28 6 0 6.342751 -0.258770 0.652451 29 6 0 5.180923 0.277363 -1.414459 30 6 0 6.368275 0.205799 -0.671556 31 6 0 7.606053 0.602993 -1.263898 32 1 0 -1.530794 -2.008689 1.069481 33 1 0 -0.332076 1.063943 1.199517 34 1 0 -1.766377 0.383438 2.001140 35 1 0 -0.133944 -2.135028 -1.652027 36 1 0 -1.794036 -2.674780 -1.326891 37 1 0 -0.424274 -3.510952 -0.570053 38 1 0 -0.985781 1.225739 -1.277538 39 1 0 -2.686384 0.084294 -2.517591 40 1 0 -5.988678 -1.270809 0.917928 41 1 0 -5.088621 -0.201808 -3.152067 42 1 0 -3.687883 2.036000 2.224128 43 1 0 3.095440 -1.208774 3.239829 44 1 0 -2.900956 4.328226 -1.165516 45 1 0 5.137316 -1.016680 2.241307 46 1 0 3.057972 -0.056596 -1.396715 47 1 0 7.264300 -0.319313 1.222363 48 1 0 5.204661 0.636761 -2.438289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771410 4.686015 0.000000 4 O 4.545403 4.266739 6.301803 0.000000 5 N 4.998327 3.468859 6.048629 2.944632 0.000000 6 N 2.562168 5.332845 8.687362 3.058260 4.821446 7 N 5.869576 4.597159 6.344563 2.787170 1.350844 8 N 7.094644 4.645472 5.845534 4.734473 2.188133 9 N 9.345175 12.817769 15.677450 9.422262 11.093521 10 C 3.815699 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105090 6.373535 2.395747 3.814271 12 C 3.593697 2.916655 6.358417 2.409079 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826794 14 C 3.952761 4.109463 6.390995 2.829873 4.997077 15 C 1.749151 4.155647 7.834979 2.982934 4.293933 16 C 5.235167 1.353516 3.594958 3.737843 3.331035 17 C 6.233376 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255435 9.944755 4.298640 5.639102 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394579 4.115330 2.358433 4.140122 4.557354 21 C 5.884139 3.517122 5.730068 4.167351 1.340747 22 C 1.712500 6.014038 10.144195 5.040059 5.810711 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624127 11.079010 5.079911 6.604526 25 C 7.016465 5.126416 6.190819 3.986295 2.087576 26 C 4.702663 8.726620 12.394466 6.453867 7.753619 27 C 4.966884 8.028020 10.984955 4.783216 6.665913 28 C 6.077046 9.995189 13.481953 7.370159 8.775004 29 C 6.285577 9.388993 12.192213 5.954592 7.826597 30 C 6.759460 10.295372 13.392631 7.158300 8.809855 31 C 8.183992 11.681756 14.639201 8.382563 10.049995 32 H 2.797391 2.360488 6.093245 3.311205 4.052524 33 H 3.241207 3.883499 7.410340 2.566103 2.075254 34 H 3.293683 2.292899 6.379519 3.357321 2.058593 35 H 4.400853 4.958008 6.931429 2.533732 5.181286 36 H 4.822380 3.916892 5.456262 3.126047 5.120308 37 H 3.893477 4.630879 7.088344 3.855179 5.911133 38 H 5.144972 4.566559 6.340466 0.976651 2.465486 39 H 6.427109 4.495236 4.501501 2.331855 3.832431 40 H 6.973156 2.577306 2.611602 5.841861 5.044623 41 H 8.347282 5.199720 2.601035 4.762156 5.368724 42 H 5.781108 3.094349 5.749211 4.832957 2.128620 43 H 2.449356 6.825214 11.106873 6.073353 6.613654 44 H 7.958072 6.127093 6.627590 4.578430 3.128764 45 H 4.435178 8.713843 12.651424 6.959221 8.009406 46 H 4.893490 7.393836 10.047832 3.847198 5.988050 47 H 6.780615 10.862504 14.484504 8.413446 9.693105 48 H 7.109494 9.856987 12.293003 6.111571 8.124915 6 7 8 9 10 6 N 0.000000 7 N 5.117258 0.000000 8 N 6.985560 2.255301 0.000000 9 N 7.603009 10.710009 12.826168 0.000000 10 C 3.191380 2.945080 4.383160 10.308547 0.000000 11 C 2.483722 4.438948 5.825912 10.025458 1.556548 12 C 3.572431 2.419651 3.596791 10.386239 1.549796 13 C 4.631541 3.311428 4.125991 11.733798 1.531782 14 C 3.005293 5.365030 6.865293 10.069503 2.546800 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501216 4.152560 4.298447 12.859313 2.570148 17 C 5.440897 3.591819 4.417897 12.085275 2.544956 18 C 1.375836 5.982776 7.794080 6.859193 4.382548 19 C 6.832323 5.042351 4.745337 14.146975 3.860725 20 C 6.783243 4.579113 4.853171 13.434524 3.840059 21 C 6.065909 2.199278 1.324149 12.361975 3.507347 22 C 2.314976 6.420941 7.943367 7.767970 4.753124 23 C 7.360893 5.196005 4.986898 14.384490 4.326827 24 C 2.449016 6.709765 8.678934 5.391733 5.485057 25 C 6.431149 1.323528 1.353623 11.833982 4.039401 26 C 3.734808 7.910131 9.799668 4.832235 6.781907 27 C 2.828077 6.496643 8.632905 4.832436 5.530959 28 C 4.870238 8.772315 10.743663 3.509834 7.876990 29 C 4.212187 7.516903 9.686858 3.509830 6.824575 30 C 5.063535 8.599054 10.694628 2.592084 7.898136 31 C 6.457914 9.733800 11.846743 1.163544 9.214391 32 H 3.327943 4.925373 5.933714 10.930033 2.141516 33 H 2.999976 2.717623 4.209003 9.419750 2.165625 34 H 4.023520 3.298860 3.917513 11.049615 2.202774 35 H 2.764483 5.292403 7.051497 9.268910 2.819164 36 H 4.039536 5.460260 6.747584 11.021682 2.763190 37 H 3.252025 6.374523 7.830223 10.137564 3.497063 38 H 3.752562 1.945067 4.033503 9.616014 1.929756 39 H 5.199205 3.495497 4.751151 11.358108 2.709282 40 H 7.576734 5.867555 5.275024 15.005671 4.724237 41 H 7.518898 5.168301 5.456323 13.820841 4.711611 42 H 6.403651 3.227065 2.154215 12.974388 3.908370 43 H 3.358868 7.255820 8.682853 7.738120 5.766213 44 H 7.142483 2.102567 2.149698 12.021009 4.873410 45 H 4.093910 8.330796 10.071946 5.636191 7.082133 46 H 2.452411 5.729206 7.918470 5.653348 4.739158 47 H 5.836999 9.733504 11.646496 3.491130 8.862302 48 H 4.845973 7.645826 9.865054 3.491061 7.149339 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827321 4.486855 17 C 3.561089 3.635195 1.395888 3.611510 4.890690 18 C 3.665200 4.404555 5.861330 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851220 5.829261 20 C 4.740910 4.791952 2.440275 4.675101 6.152064 21 C 4.803875 2.523854 3.402181 5.991619 5.401271 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074385 5.062536 2.795183 5.183256 6.522171 24 C 4.924596 5.528372 6.982788 5.318046 3.578056 25 C 5.570261 3.465739 4.006569 6.469771 6.135909 26 C 6.154006 6.680771 8.288423 6.583144 4.722123 27 C 5.200803 5.764158 6.971631 5.365767 4.115869 28 C 7.344292 7.807711 9.382835 7.655800 5.970290 29 C 6.562420 7.036367 8.237097 6.632477 5.501384 30 C 7.522430 7.965430 9.363146 7.679892 6.298551 31 C 8.895586 9.288199 10.656932 8.982952 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188157 2.618106 34 H 2.745511 1.088790 2.860915 4.219361 3.077383 35 H 2.164019 4.187900 3.522077 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418295 2.703001 3.786245 3.728871 39 H 3.746291 3.881244 2.131195 3.615204 4.907565 40 H 5.161664 5.049980 3.426969 5.635891 6.479564 41 H 5.624138 5.704419 3.426537 5.380058 7.007160 42 H 4.969625 2.862383 3.711713 6.238502 5.568647 43 H 4.949647 5.364375 7.153398 5.830690 3.498193 44 H 6.419478 4.448488 4.798617 7.183236 6.978317 45 H 6.339665 6.867386 8.570083 6.883504 4.849147 46 H 4.547176 5.149607 6.111830 4.615934 3.709169 47 H 8.285591 8.719495 10.374910 8.627783 6.868245 48 H 7.027727 7.464128 8.476821 6.967845 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751770 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096788 2.428527 0.000000 21 C 3.440323 4.090183 6.840855 4.147666 4.709681 22 C 6.648727 7.243264 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709849 1.467735 9.232580 9.085669 25 C 4.603351 4.080342 7.279776 5.198584 4.728392 26 C 9.106829 9.076650 2.508191 10.473588 10.449515 27 C 8.053824 7.461039 2.478592 9.350850 8.835711 28 C 10.293236 10.057260 3.777471 11.649737 11.440153 29 C 9.370146 8.619757 3.758572 10.646900 9.980085 30 C 10.414491 9.856386 4.267150 11.731823 11.230965 31 C 11.754095 11.065237 5.695663 13.054486 12.426878 32 H 2.755098 3.857362 4.315327 3.989273 4.830683 33 H 4.123354 4.468655 3.613363 5.446781 5.718558 34 H 2.909064 4.161001 4.714494 4.188939 5.155752 35 H 4.550461 3.809557 4.075327 5.572128 4.968418 36 H 3.361554 2.986908 5.339841 4.148424 3.837461 37 H 4.552372 4.617138 4.323420 5.521530 5.573067 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348572 4.590951 7.110555 3.981109 5.089843 43 H 7.567559 8.279110 2.219712 8.922199 9.548592 44 H 5.484113 4.605303 7.995036 5.958813 5.139714 45 H 9.245924 9.484269 2.740926 10.618175 10.833798 46 H 7.275072 6.488347 2.666107 8.525878 7.851137 47 H 11.234544 11.094392 4.655270 12.600883 12.476669 48 H 9.697486 8.689223 4.628206 10.915648 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854393 0.000000 23 C 4.711887 8.835276 0.000000 24 C 7.860933 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229765 8.000728 0.000000 26 C 8.956980 3.029838 11.059243 1.403627 9.169897 27 C 7.984256 3.768230 9.670131 1.403630 7.769424 28 C 10.004180 4.411477 12.148412 2.425153 10.005295 29 C 9.140226 4.951302 10.892674 2.426029 8.734045 30 C 10.089623 5.212501 12.076070 2.799649 9.809722 31 C 11.325048 6.617338 13.335416 4.228188 10.895691 32 H 4.797980 4.233725 4.857403 5.688929 5.924689 33 H 3.247195 3.775441 6.101288 4.632164 3.889984 34 H 2.645732 4.498243 5.139482 5.982713 4.132621 35 H 6.304930 4.871678 5.719027 4.864287 6.452182 36 H 5.961829 5.803172 4.322742 6.375334 6.415578 37 H 6.876242 4.697689 5.948850 5.370251 7.496905 38 H 3.670965 5.579696 5.075818 5.536912 3.128995 39 H 4.553977 7.206637 3.374994 7.310127 4.102671 40 H 4.638227 8.531017 2.164101 9.965675 5.933365 41 H 5.519536 9.390190 2.146743 9.746182 5.203540 42 H 1.080768 6.923095 4.803465 8.248608 3.149764 43 H 7.584813 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478620 5.778376 8.579190 1.081219 45 H 9.135719 2.738509 11.322701 2.164575 9.573111 46 H 7.326382 4.029116 8.748946 2.148171 7.002363 47 H 10.886928 5.076504 13.148642 3.409850 10.947505 48 H 9.442717 5.892872 11.027645 3.411086 8.807761 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732467 4.912497 6.826578 6.151808 7.009424 34 H 7.025629 6.429340 8.245566 7.742258 8.564311 35 H 6.188032 4.660916 7.125906 5.841565 6.979946 36 H 7.661230 6.340435 8.715630 7.574489 8.680468 37 H 6.510334 5.573555 7.606828 6.817814 7.743595 38 H 6.875141 5.164600 7.722435 6.240706 7.449137 39 H 8.704192 6.881847 9.575601 7.946616 9.241724 40 H 11.150189 10.190973 12.375736 11.515071 12.545960 41 H 11.133130 9.364069 12.047982 10.426525 11.729431 42 H 9.280007 8.532271 10.409118 9.746170 10.623603 43 H 2.927462 4.311192 4.259349 5.312272 5.292579 44 H 9.751035 8.197536 10.478151 9.043685 10.156626 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324348 3.300743 0.000000 34 H 9.927292 2.577937 1.778456 0.000000 35 H 8.219182 3.061659 4.289985 4.727910 0.000000 36 H 9.955372 2.501114 4.743218 4.519874 1.775655 37 H 9.049426 2.483799 4.906072 4.855776 1.774296 38 H 8.614384 4.033245 2.566965 3.473980 3.487209 39 H 10.381476 4.310806 4.507701 4.621128 3.491352 40 H 13.895618 4.521080 6.125970 4.662371 6.452088 41 H 12.859534 5.808994 6.569865 6.159169 5.525964 42 H 11.906839 4.727129 3.640901 2.544183 6.712118 43 H 6.626588 5.172265 4.590859 5.263721 5.934402 44 H 11.148286 6.857772 4.779965 5.184239 7.047460 45 H 4.583062 6.842584 5.943784 7.048333 6.647927 46 H 4.597579 5.563233 4.414573 5.917212 3.817512 47 H 2.673750 8.957178 7.721324 9.091396 8.142048 48 H 2.673390 8.041717 6.638643 8.268499 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134731 4.672884 2.394301 0.000000 40 H 4.960380 6.180204 6.006813 4.954214 0.000000 41 H 4.505679 6.274820 4.731284 2.501031 4.303222 42 H 6.195792 7.016215 4.496614 5.224562 4.234950 43 H 6.849167 5.674823 6.556663 8.261320 9.376368 44 H 7.091784 8.242648 3.647721 4.459271 6.724876 45 H 7.970256 6.712408 7.409658 9.223315 11.207304 46 H 5.513778 4.974131 4.243881 5.854387 9.416675 47 H 9.700535 8.515485 8.757884 10.637964 13.290577 48 H 7.821974 7.237316 6.325806 7.910759 11.840349 41 42 43 44 45 41 H 0.000000 42 H 5.989434 0.000000 43 H 10.433081 7.587732 0.000000 44 H 5.408648 4.166922 9.274815 0.000000 45 H 11.589749 9.338270 2.281053 10.236615 0.000000 46 H 8.334826 7.937003 4.777704 7.401955 4.298911 47 H 13.105117 11.247281 4.716004 11.429524 2.459395 48 H 10.352021 10.137719 6.332127 8.997105 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354964796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812394987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 3343 2803. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001134 -0.000001799 -0.000001685 2 9 0.000000735 -0.000001213 0.000000914 3 9 -0.000000843 0.000000846 0.000002696 4 8 -0.000000501 0.000000736 0.000000337 5 7 0.000000294 -0.000000741 0.000002466 6 7 0.000000316 -0.000000023 -0.000001339 7 7 -0.000000175 0.000000124 0.000002702 8 7 0.000000421 -0.000000295 0.000003901 9 7 -0.000000905 0.000001251 -0.000003426 10 6 -0.000000018 -0.000000206 0.000000864 11 6 0.000000099 0.000000106 -0.000000643 12 6 0.000000651 -0.000000625 0.000001204 13 6 -0.000000282 0.000000320 0.000000838 14 6 -0.000000378 0.000000348 -0.000001308 15 6 0.000000507 -0.000000720 -0.000000753 16 6 0.000000184 -0.000000458 0.000001661 17 6 -0.000000793 0.000001097 0.000001559 18 6 0.000000238 -0.000000888 -0.000001998 19 6 0.000000187 -0.000000181 0.000001963 20 6 -0.000001150 0.000001308 0.000002056 21 6 0.000000935 -0.000001093 0.000003108 22 6 0.000001260 -0.000001533 -0.000001806 23 6 -0.000000262 0.000000787 0.000002102 24 6 0.000000370 -0.000000255 -0.000002189 25 6 -0.000000624 0.000000355 0.000003940 26 6 0.000000836 -0.000000735 -0.000002857 27 6 -0.000000395 0.000000702 -0.000002184 28 6 0.000000170 -0.000000440 -0.000003052 29 6 -0.000000596 0.000000944 -0.000002091 30 6 -0.000000315 0.000000564 -0.000002990 31 6 -0.000000679 0.000000878 -0.000003102 32 1 0.000000592 -0.000000722 -0.000000574 33 1 0.000000530 -0.000000756 0.000000930 34 1 0.000000892 -0.000001451 0.000001054 35 1 -0.000000707 0.000001125 -0.000001327 36 1 -0.000000571 0.000000847 -0.000000883 37 1 -0.000000237 0.000000385 -0.000002100 38 1 -0.000000616 0.000000882 0.000001334 39 1 -0.000001142 0.000001605 0.000001402 40 1 0.000000454 -0.000000705 0.000002050 41 1 -0.000001497 0.000002012 0.000002276 42 1 0.000000969 -0.000001438 0.000003120 43 1 0.000001621 -0.000002075 -0.000002266 44 1 -0.000000570 0.000000693 0.000004268 45 1 0.000001060 -0.000001465 -0.000003050 46 1 -0.000000612 0.000000958 -0.000001458 47 1 0.000000603 -0.000000744 -0.000003602 48 1 -0.000001188 0.000001692 -0.000002063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000068 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 2.09D-11 DEPred=-3.17D-11 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.55934446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51954 0.48046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 -0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.177145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632374 2.627218 2 9 0 -3.562716 -1.019389 1.751028 3 9 0 -6.953506 -0.906462 -1.481389 4 8 0 -0.769919 0.276129 -1.203120 5 7 0 -2.139453 1.986226 0.764316 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855721 2.696814 -0.348940 8 7 0 -3.727020 3.486208 0.631609 9 7 0 8.614127 0.926853 -1.746304 10 6 0 -1.497959 -0.215960 -0.101465 11 6 0 -0.872971 -1.582249 0.305329 12 6 0 -1.382472 0.793795 1.068546 13 6 0 -2.971773 -0.418662 -0.466349 14 6 0 -0.802244 -2.536018 -0.888550 15 6 0 0.489481 -1.405531 0.914393 16 6 0 -3.934363 -0.804111 0.467463 17 6 0 -3.417753 -0.207621 -1.772131 18 6 0 2.656133 -0.963917 1.077845 19 6 0 -5.274464 -0.974715 0.158354 20 6 0 -4.752259 -0.367605 -2.134344 21 6 0 -3.261642 2.458895 1.325456 22 6 0 2.412124 -1.233186 2.402277 23 6 0 -5.660248 -0.748765 -1.156406 24 6 0 3.943310 -0.572076 0.491431 25 6 0 -2.836585 3.584768 -0.383136 26 6 0 5.139769 -0.644757 1.221756 27 6 0 3.983327 -0.109711 -0.833256 28 6 0 6.342745 -0.258783 0.652451 29 6 0 5.180906 0.277420 -1.414435 30 6 0 6.368262 0.205829 -0.671542 31 6 0 7.606037 0.603040 -1.263877 32 1 0 -1.530802 -2.008693 1.069482 33 1 0 -0.332059 1.063931 1.199491 34 1 0 -1.766362 0.383443 2.001125 35 1 0 -0.133948 -2.135059 -1.652022 36 1 0 -1.794045 -2.674797 -1.326888 37 1 0 -0.424291 -3.510974 -0.570040 38 1 0 -0.985778 1.225714 -1.277564 39 1 0 -2.686395 0.084267 -2.517596 40 1 0 -5.988678 -1.270782 0.917953 41 1 0 -5.088638 -0.201824 -3.152057 42 1 0 -3.687840 2.036036 2.224125 43 1 0 3.095439 -1.208808 3.239825 44 1 0 -2.900926 4.328219 -1.165551 45 1 0 5.137317 -1.016743 2.241288 46 1 0 3.057954 -0.056533 -1.396690 47 1 0 7.264297 -0.319348 1.222355 48 1 0 5.204639 0.636851 -2.438254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545419 4.266741 6.301802 0.000000 5 N 4.998345 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332836 8.687362 3.058257 4.821425 7 N 5.869597 4.597158 6.344561 2.787168 1.350844 8 N 7.094659 4.645482 5.845556 4.734479 2.188133 9 N 9.345173 12.817749 15.677450 9.422250 11.093465 10 C 3.815709 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593713 2.916656 6.358417 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255424 9.944755 4.298645 5.639086 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517133 5.730085 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040071 5.810713 23 C 7.506173 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624113 11.079009 5.079910 6.604497 25 C 7.016484 5.126420 6.190828 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453872 7.753605 27 C 4.966883 8.028001 10.984954 4.783201 6.665855 28 C 6.077045 9.995176 13.481953 7.370160 8.774979 29 C 6.285576 9.388972 12.192212 5.954576 7.826534 30 C 6.759459 10.295355 13.392631 7.158292 8.809808 31 C 8.183990 11.681737 14.639201 8.382553 10.049943 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241229 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292897 6.379516 3.357321 2.058593 35 H 4.400843 4.958015 6.931446 2.533732 5.181286 36 H 4.822373 3.916904 5.456274 3.126038 5.120310 37 H 3.893460 4.630882 7.088350 3.855179 5.911133 38 H 5.144991 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781119 3.094366 5.749235 4.832965 2.128620 43 H 2.449357 6.825206 11.106871 6.073368 6.613659 44 H 7.958093 6.127097 6.627598 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959232 8.009410 46 H 4.893489 7.393814 10.047831 3.847173 5.987976 47 H 6.780615 10.862493 14.484505 8.413450 9.693090 48 H 7.109492 9.856964 12.293003 6.111548 8.124836 6 7 8 9 10 6 N 0.000000 7 N 5.117240 0.000000 8 N 6.985540 2.255300 0.000000 9 N 7.603009 10.709953 12.826094 0.000000 10 C 3.191372 2.945079 4.383167 10.308530 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572410 2.419651 3.596792 10.386196 1.549796 13 C 4.631537 3.311427 4.126005 11.733788 1.531782 14 C 3.005300 5.365028 6.865305 10.069520 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501210 4.152559 4.298462 12.859300 2.570149 17 C 5.440897 3.591818 4.417916 12.085273 2.544956 18 C 1.375836 5.982766 7.794061 6.859192 4.382544 19 C 6.832320 5.042349 4.745354 14.146965 3.860726 20 C 6.783245 4.579112 4.853193 13.434525 3.840059 21 C 6.065888 2.199277 1.324150 12.361907 3.507354 22 C 2.314976 6.420950 7.943365 7.767968 4.753129 23 C 7.360892 5.196003 4.986919 14.384487 4.326827 24 C 2.449016 6.709741 8.678899 5.391732 5.485049 25 C 6.431131 1.323528 1.353623 11.833915 4.039404 26 C 3.734806 7.910124 9.799648 4.832235 6.781904 27 C 2.828080 6.496586 8.632840 4.832435 5.530941 28 C 4.870237 8.772296 10.743629 3.509834 7.876983 29 C 4.212189 7.516839 9.686783 3.509829 6.824556 30 C 5.063536 8.599010 10.694570 2.592083 7.898122 31 C 6.457914 9.733749 11.846675 1.163544 9.214375 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999949 2.717626 4.209000 9.419699 2.165626 34 H 4.023499 3.298860 3.917513 11.049573 2.202773 35 H 2.764488 5.292402 7.051509 9.268926 2.819166 36 H 4.039541 5.460256 6.747599 11.021698 2.763188 37 H 3.252041 6.374521 7.830233 10.137598 3.497063 38 H 3.752554 1.945065 4.033507 9.615987 1.929756 39 H 5.199207 3.495496 4.751168 11.358108 2.709281 40 H 7.576729 5.867553 5.275040 15.005658 4.724238 41 H 7.518902 5.168300 5.456346 13.820847 4.711611 42 H 6.403630 3.227065 2.154215 12.974319 3.908379 43 H 3.358867 7.255832 8.682852 7.738116 5.766219 44 H 7.142467 2.102567 2.149697 12.020940 4.873413 45 H 4.093907 8.330809 10.071947 5.636192 7.082136 46 H 2.452415 5.729127 7.918389 5.653347 4.739132 47 H 5.836997 9.733495 11.646471 3.491130 8.862298 48 H 4.845975 7.645742 9.864960 3.491060 7.149314 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827328 4.486852 17 C 3.561089 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404540 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829259 20 C 4.740911 4.791953 2.440275 4.675108 6.152066 21 C 4.803880 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504049 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528347 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154004 6.680758 8.288422 6.583143 4.722121 27 C 5.200805 5.764111 6.971620 5.365790 4.115870 28 C 7.344291 7.807691 9.382831 7.655804 5.970289 29 C 6.562422 7.036318 8.237086 6.632501 5.501385 30 C 7.522430 7.965393 9.363138 7.679907 6.298551 31 C 8.895587 9.288158 10.656922 8.982969 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238516 5.568643 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339661 6.867389 8.570085 6.883492 4.849143 46 H 4.547181 5.149547 6.111815 4.615970 3.709172 47 H 8.285589 8.719482 10.374908 8.627782 6.868244 48 H 7.027731 7.464068 8.476806 6.967878 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090199 6.840834 4.147682 4.709699 22 C 6.648723 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709850 1.467735 9.232574 9.085671 25 C 4.603357 4.080352 7.279763 5.198591 4.728402 26 C 9.106823 9.076653 2.508191 10.473583 10.449518 27 C 8.053811 7.461036 2.478592 9.350840 8.835712 28 C 10.293228 10.057262 3.777470 11.649731 11.440156 29 C 9.370133 8.619753 3.758572 10.646890 9.980085 30 C 10.414480 9.856385 4.267149 11.731815 11.230966 31 C 11.754082 11.065235 5.695662 13.054476 12.426880 32 H 2.755096 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613344 5.446781 5.718560 34 H 2.909061 4.160999 4.714476 4.188936 5.155750 35 H 4.550472 3.809569 4.075327 5.572142 4.968433 36 H 3.361565 2.986909 5.339844 4.148438 3.837467 37 H 4.552376 4.617140 4.323428 5.521535 5.573071 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355177 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590970 7.110532 3.981132 5.089865 43 H 7.567556 8.279116 2.219712 8.922194 9.548596 44 H 5.484117 4.605311 7.995026 5.958819 5.139723 45 H 9.245921 9.484273 2.740925 10.618172 10.833801 46 H 7.275056 6.488341 2.666107 8.525867 7.851135 47 H 11.234538 11.094396 4.655269 12.600878 12.476673 48 H 9.697470 8.689217 4.628206 10.915637 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860898 2.536322 9.745508 0.000000 25 C 2.089868 7.649847 5.229773 8.000700 0.000000 26 C 8.956959 3.029839 11.059243 1.403628 9.169884 27 C 7.984194 3.768229 9.670127 1.403630 7.769362 28 C 10.004147 4.411477 12.148411 2.425153 10.005270 29 C 9.140156 4.951300 10.892671 2.426028 8.733974 30 C 10.089567 5.212499 12.076068 2.799649 9.809670 31 C 11.324985 6.617336 13.335413 4.228188 10.895631 32 H 4.797987 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775445 6.101289 4.632132 3.889984 34 H 2.645731 4.498240 5.139479 5.982687 4.132621 35 H 6.304940 4.871673 5.719042 4.864292 6.452189 36 H 5.961843 5.803169 4.322753 6.375340 6.415583 37 H 6.876250 4.697685 5.948855 5.370269 7.496910 38 H 3.670968 5.579710 5.075817 5.536904 3.128997 39 H 4.553990 7.206645 3.374994 7.310131 4.102681 40 H 4.638241 8.531009 2.164101 9.965667 5.933371 41 H 5.519553 9.390195 2.146743 9.746188 5.203551 42 H 1.080768 6.923085 4.803488 8.248571 3.149764 43 H 7.584810 1.081203 9.808188 2.945841 8.443526 44 H 3.135220 8.478628 5.778383 8.579163 1.081219 45 H 9.135717 2.738510 11.322701 2.164574 9.573120 46 H 7.326305 4.029114 8.748942 2.148171 7.002282 47 H 10.886903 5.076504 13.148642 3.409850 10.947490 48 H 9.442631 5.892870 11.027640 3.411086 8.807668 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732452 4.912439 6.826553 6.151747 7.009380 34 H 7.025614 6.429296 8.245544 7.742211 8.564275 35 H 6.188028 4.660940 7.125907 5.841590 6.979959 36 H 7.661228 6.340454 8.715632 7.574509 8.680480 37 H 6.510338 5.573596 7.606839 6.817857 7.743623 38 H 6.875143 5.164569 7.722431 6.240673 7.449117 39 H 8.704198 6.881847 9.575607 7.946616 9.241726 40 H 11.150181 10.190962 12.375728 11.515059 12.545950 41 H 11.133136 9.364073 12.047989 10.426531 11.729437 42 H 9.279982 8.532210 10.409082 9.746102 10.623546 43 H 2.927463 4.311188 4.259348 5.312267 5.292575 44 H 9.751025 8.197474 10.478128 9.043612 10.156574 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324300 3.300744 0.000000 34 H 9.927252 2.577938 1.778457 0.000000 35 H 8.219197 3.061658 4.289979 4.727908 0.000000 36 H 9.955386 2.501116 4.743215 4.519875 1.775655 37 H 9.049458 2.483797 4.906069 4.855773 1.774296 38 H 8.614360 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310801 4.507703 4.621127 3.491362 40 H 13.895606 4.521077 6.125969 4.662368 6.452102 41 H 12.859541 5.808990 6.569867 6.159167 5.525980 42 H 11.906775 4.727140 3.640896 2.544183 6.712130 43 H 6.626584 5.172264 4.590866 5.263720 5.934396 44 H 11.148224 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842580 5.943788 7.048332 6.647911 46 H 4.597579 5.563238 4.414497 5.917158 3.817552 47 H 2.673750 8.957177 7.721309 9.091381 8.142044 48 H 2.673390 8.041721 6.638570 8.268444 6.066478 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822040 0.000000 39 H 3.134726 4.672884 2.394301 0.000000 40 H 4.960395 6.180210 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501032 4.303223 42 H 6.195813 7.016227 4.496619 5.224578 4.234972 43 H 6.849164 5.674817 6.556679 8.261328 9.376360 44 H 7.091788 8.242652 3.647722 4.459281 6.724881 45 H 7.970245 6.712394 7.409671 9.223322 11.207298 46 H 5.513808 4.974188 4.243833 5.854383 9.416663 47 H 9.700533 8.515488 8.757885 10.637970 13.290570 48 H 7.822003 7.237371 6.325759 7.910756 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433086 7.587722 0.000000 44 H 5.408658 4.166922 9.274826 0.000000 45 H 11.589755 9.338263 2.281059 10.236627 0.000000 46 H 8.334829 7.936931 4.777700 7.401873 4.298911 47 H 13.105125 11.247252 4.716004 11.429511 2.459396 48 H 10.352026 10.137636 6.332121 8.997008 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357043498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814474252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3018 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001334 -0.000001720 -0.000001348 2 9 0.000000858 -0.000001242 0.000001112 3 9 -0.000000616 0.000000881 0.000002738 4 8 -0.000000527 0.000000713 0.000000530 5 7 0.000000407 -0.000000667 0.000002458 6 7 0.000000452 -0.000000099 -0.000001512 7 7 -0.000000088 0.000000316 0.000002505 8 7 0.000000397 -0.000000600 0.000004041 9 7 -0.000000845 0.000001231 -0.000003433 10 6 0.000000013 0.000000042 0.000000586 11 6 0.000000085 -0.000000236 -0.000000742 12 6 0.000000552 -0.000000793 0.000001199 13 6 -0.000000117 0.000000290 0.000001139 14 6 -0.000000387 0.000000533 -0.000001281 15 6 0.000000349 -0.000000657 -0.000000980 16 6 0.000000142 -0.000000396 0.000001427 17 6 -0.000000910 0.000001132 0.000001379 18 6 0.000000526 -0.000000710 -0.000001746 19 6 0.000000059 -0.000000189 0.000001843 20 6 -0.000001009 0.000001329 0.000002088 21 6 0.000000383 -0.000000721 0.000003158 22 6 0.000001154 -0.000001554 -0.000002051 23 6 -0.000000535 0.000000691 0.000002165 24 6 0.000000273 -0.000000299 -0.000002168 25 6 -0.000000372 0.000000226 0.000003910 26 6 0.000000447 -0.000000753 -0.000002885 27 6 -0.000000435 0.000000534 -0.000001819 28 6 0.000000270 -0.000000441 -0.000002923 29 6 -0.000000819 0.000000981 -0.000002354 30 6 -0.000000351 0.000000492 -0.000002838 31 6 -0.000000364 0.000001004 -0.000003283 32 1 0.000000525 -0.000000747 -0.000000538 33 1 0.000000610 -0.000000801 0.000000894 34 1 0.000000922 -0.000001393 0.000001150 35 1 -0.000000731 0.000001101 -0.000001325 36 1 -0.000000591 0.000000849 -0.000000888 37 1 -0.000000216 0.000000364 -0.000002085 38 1 -0.000000642 0.000000865 0.000001337 39 1 -0.000001167 0.000001629 0.000001371 40 1 0.000000473 -0.000000704 0.000002028 41 1 -0.000001471 0.000002014 0.000002317 42 1 0.000001042 -0.000001560 0.000003126 43 1 0.000001501 -0.000002122 -0.000002310 44 1 -0.000000572 0.000000694 0.000004278 45 1 0.000001102 -0.000001401 -0.000003106 46 1 -0.000000623 0.000000944 -0.000001479 47 1 0.000000638 -0.000000710 -0.000003622 48 1 -0.000001125 0.000001663 -0.000002063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000052 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -1.77D-11 DEPred=-2.18D-11 R= 8.15D-01 Trust test= 8.15D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.60575037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53365 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 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0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.886972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632325 2.627223 2 9 0 -3.562723 -1.019419 1.751014 3 9 0 -6.953492 -0.906479 -1.481425 4 8 0 -0.769917 0.276169 -1.203094 5 7 0 -2.139486 1.986226 0.764352 6 7 0 1.556506 -1.068156 0.257565 7 7 0 -1.855749 2.696834 -0.348891 8 7 0 -3.727079 3.486179 0.631638 9 7 0 8.614155 0.926763 -1.746337 10 6 0 -1.497962 -0.215941 -0.101452 11 6 0 -0.872963 -1.582231 0.305327 12 6 0 -1.382494 0.793799 1.068573 13 6 0 -2.971771 -0.418652 -0.466350 14 6 0 -0.802229 -2.535986 -0.888562 15 6 0 0.489487 -1.405509 0.914392 16 6 0 -3.934363 -0.804126 0.467449 17 6 0 -3.417743 -0.207595 -1.772132 18 6 0 2.656141 -0.963898 1.077844 19 6 0 -5.274460 -0.974740 0.158328 20 6 0 -4.752245 -0.367588 -2.134356 21 6 0 -3.261693 2.458866 1.325479 22 6 0 2.412127 -1.233145 2.402280 23 6 0 -5.660238 -0.748773 -1.156430 24 6 0 3.943321 -0.572075 0.491426 25 6 0 -2.836629 3.584770 -0.383091 26 6 0 5.139772 -0.644703 1.221770 27 6 0 3.983351 -0.109785 -0.833286 28 6 0 6.342752 -0.258752 0.652458 29 6 0 5.180934 0.277324 -1.414473 30 6 0 6.368282 0.205784 -0.671561 31 6 0 7.606061 0.602970 -1.263905 32 1 0 -1.530791 -2.008688 1.069476 33 1 0 -0.332084 1.063946 1.199528 34 1 0 -1.766385 0.383433 2.001145 35 1 0 -0.133941 -2.135012 -1.652033 36 1 0 -1.794031 -2.674772 -1.326898 37 1 0 -0.424264 -3.510942 -0.570064 38 1 0 -0.985785 1.225752 -1.277528 39 1 0 -2.686384 0.084311 -2.517588 40 1 0 -5.988677 -1.270826 0.917918 41 1 0 -5.088619 -0.201795 -3.152069 42 1 0 -3.687898 2.035986 2.224135 43 1 0 3.095439 -1.208760 3.239830 44 1 0 -2.900970 4.328231 -1.165497 45 1 0 5.137311 -1.016628 2.241324 46 1 0 3.057985 -0.056646 -1.396734 47 1 0 7.264297 -0.319276 1.222377 48 1 0 5.204677 0.636697 -2.438312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771410 4.686015 0.000000 4 O 4.545398 4.266740 6.301803 0.000000 5 N 4.998318 3.468862 6.048628 2.944632 0.000000 6 N 2.562168 5.332848 8.687363 3.058263 4.821455 7 N 5.869566 4.597162 6.344563 2.787170 1.350844 8 N 7.094635 4.645475 5.845530 4.734472 2.188133 9 N 9.345176 12.817778 15.677454 9.422270 11.093548 10 C 3.815694 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373535 2.395747 3.814271 12 C 3.593688 2.916656 6.358416 2.409079 1.444807 13 C 4.998471 2.372098 4.137929 2.423578 2.826794 14 C 3.952766 4.109459 6.390994 2.829874 4.997077 15 C 1.749152 4.155647 7.834980 2.982932 4.293934 16 C 5.235165 1.353516 3.594958 3.737844 3.331036 17 C 6.233375 3.618374 3.615863 2.751149 3.588947 18 C 2.536710 6.255438 9.944757 4.298641 5.639108 19 C 6.554958 2.338523 2.347892 4.869205 4.354612 20 C 7.394578 4.115331 2.358433 4.140122 4.557352 21 C 5.884131 3.517125 5.730064 4.167350 1.340747 22 C 1.712500 6.014038 10.144195 5.040055 5.810709 23 C 7.506174 3.595282 1.342758 4.996792 4.854412 24 C 3.975697 7.624131 11.079012 5.079914 6.604539 25 C 7.016456 5.126419 6.190817 3.986295 2.087576 26 C 4.702662 8.726621 12.394467 6.453866 7.753619 27 C 4.966885 8.028030 10.984959 4.783228 6.665946 28 C 6.077046 9.995192 13.481954 7.370160 8.775010 29 C 6.285578 9.389003 12.192217 5.954604 7.826632 30 C 6.759461 10.295380 13.392634 7.158307 8.809877 31 C 8.183993 11.681764 14.639205 8.382571 10.050020 32 H 2.797392 2.360486 6.093246 3.311205 4.052524 33 H 3.241196 3.883500 7.410339 2.566103 2.075254 34 H 3.293676 2.292900 6.379517 3.357321 2.058593 35 H 4.400857 4.958005 6.931426 2.533733 5.181286 36 H 4.822383 3.916887 5.456260 3.126050 5.120308 37 H 3.893484 4.630875 7.088344 3.855179 5.911133 38 H 5.144964 4.566559 6.340466 0.976652 2.465485 39 H 6.427107 4.495236 4.501501 2.331855 3.832428 40 H 6.973155 2.577306 2.611602 5.841861 5.044625 41 H 8.347281 5.199720 2.601035 4.762157 5.368721 42 H 5.781102 3.094352 5.749206 4.832956 2.128620 43 H 2.449355 6.825214 11.106873 6.073348 6.613650 44 H 7.958063 6.127096 6.627588 4.578429 3.128764 45 H 4.435178 8.713840 12.651424 6.959216 8.009392 46 H 4.893491 7.393850 10.047838 3.847218 5.988098 47 H 6.780615 10.862505 14.484505 8.413445 9.693104 48 H 7.109495 9.857001 12.293009 6.111588 8.124962 6 7 8 9 10 6 N 0.000000 7 N 5.117266 0.000000 8 N 6.985569 2.255301 0.000000 9 N 7.603008 10.710037 12.826201 0.000000 10 C 3.191385 2.945080 4.383159 10.308556 0.000000 11 C 2.483722 4.438949 5.825911 10.025457 1.556548 12 C 3.572440 2.419651 3.596791 10.386259 1.549796 13 C 4.631544 3.311429 4.125988 11.733805 1.531782 14 C 3.005290 5.365031 6.865292 10.069494 2.546800 15 C 1.297597 4.891342 6.464363 8.861670 2.529222 16 C 5.501219 4.152562 4.298447 12.859321 2.570148 17 C 5.440900 3.591817 4.417892 12.085281 2.544956 18 C 1.375836 5.982781 7.794087 6.859193 4.382550 19 C 6.832326 5.042352 4.745336 14.146982 3.860725 20 C 6.783246 4.579111 4.853165 13.434528 3.840059 21 C 6.065919 2.199278 1.324149 12.362005 3.507346 22 C 2.314975 6.420937 7.943365 7.767971 4.753122 23 C 7.360895 5.196005 4.986894 14.384495 4.326827 24 C 2.449015 6.709777 8.678948 5.391733 5.485062 25 C 6.431157 1.323528 1.353623 11.834014 4.039400 26 C 3.734809 7.910129 9.799668 4.832236 6.781907 27 C 2.828075 6.496678 8.632942 4.832436 5.530971 28 C 4.870238 8.772320 10.743670 3.509834 7.876992 29 C 4.212185 7.516941 9.686900 3.509830 6.824587 30 C 5.063535 8.599077 10.694655 2.592084 7.898143 31 C 6.457914 9.733826 11.846774 1.163544 9.214399 32 H 3.327943 4.925373 5.933714 10.930032 2.141516 33 H 2.999987 2.717623 4.209003 9.419773 2.165625 34 H 4.023529 3.298860 3.917513 11.049635 2.202774 35 H 2.764481 5.292403 7.051495 9.268902 2.819164 36 H 4.039534 5.460261 6.747582 11.021674 2.763190 37 H 3.252019 6.374523 7.830222 10.137547 3.497063 38 H 3.752568 1.945067 4.033502 9.616029 1.929756 39 H 5.199208 3.495494 4.751145 11.358113 2.709282 40 H 7.576736 5.867557 5.275024 15.005677 4.724237 41 H 7.518900 5.168298 5.456315 13.820844 4.711611 42 H 6.403660 3.227065 2.154215 12.974418 3.908369 43 H 3.358867 7.255814 8.682850 7.738123 5.766211 44 H 7.142491 2.102567 2.149697 12.021043 4.873410 45 H 4.093913 8.330780 10.071931 5.636191 7.082129 46 H 2.452406 5.729258 7.918522 5.653348 4.739175 47 H 5.837000 9.733501 11.646494 3.491130 8.862302 48 H 4.845970 7.645878 9.865111 3.491061 7.149355 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520792 2.520283 0.000000 14 C 1.529713 3.905708 3.060764 0.000000 15 C 1.502818 2.892238 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395405 3.827318 4.486855 17 C 3.561091 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404560 5.861332 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851218 5.829261 20 C 4.740911 4.791951 2.440275 4.675102 6.152065 21 C 4.803875 2.523854 3.402179 5.991618 5.401272 22 C 3.912913 4.504045 6.154575 4.781121 2.437224 23 C 5.074385 5.062535 2.795182 5.183255 6.522172 24 C 4.924596 5.528383 6.982791 5.318042 3.578056 25 C 5.570260 3.465740 4.006568 6.469771 6.135910 26 C 6.154008 6.680771 8.288424 6.583148 4.722124 27 C 5.200801 5.764184 6.971640 5.365752 4.115868 28 C 7.344293 7.807716 9.382837 7.655801 5.970290 29 C 6.562418 7.036394 8.237106 6.632461 5.501383 30 C 7.522429 7.965447 9.363152 7.679884 6.298551 31 C 8.895586 9.288218 10.656939 8.982944 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188158 2.618108 34 H 2.745512 1.088790 2.860914 4.219361 3.077386 35 H 2.164019 4.187901 3.522075 1.090998 2.739959 36 H 2.169371 4.235402 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703001 3.786246 3.728870 39 H 3.746292 3.881243 2.131196 3.615207 4.907566 40 H 5.161663 5.049980 3.426969 5.635888 6.479565 41 H 5.624139 5.704418 3.426537 5.380060 7.007161 42 H 4.969625 2.862383 3.711710 6.238500 5.568649 43 H 4.949647 5.364372 7.153396 5.830692 3.498193 44 H 6.419478 4.448488 4.798616 7.183236 6.978317 45 H 6.339668 6.867376 8.570081 6.883516 4.849149 46 H 4.547172 5.149645 6.111842 4.615909 3.709167 47 H 8.285593 8.719495 10.374910 8.627788 6.868246 48 H 7.027724 7.464163 8.476833 6.967823 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620638 6.751772 0.000000 19 C 1.385830 2.786141 7.983737 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440323 4.090179 6.840862 4.147665 4.709676 22 C 6.648726 7.243263 1.373377 8.011599 8.523994 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709852 1.467735 9.232583 9.085671 25 C 4.603352 4.080338 7.279782 5.198585 4.728387 26 C 9.106829 9.076650 2.508191 10.473589 10.449515 27 C 8.053833 7.461045 2.478592 9.350856 8.835717 28 C 10.293238 10.057262 3.777471 11.649739 11.440154 29 C 9.370155 8.619763 3.758572 10.646907 9.980090 30 C 10.414497 9.856390 4.267150 11.731828 11.230968 31 C 11.754101 11.065242 5.695663 13.054492 12.426882 32 H 2.755098 3.857365 4.315327 3.989273 4.830685 33 H 4.123354 4.468655 3.613370 5.446781 5.718557 34 H 2.909063 4.160999 4.714501 4.188938 5.155750 35 H 4.550458 3.809556 4.075327 5.572125 4.968416 36 H 3.361550 2.986911 5.339841 4.148421 3.837463 37 H 4.552370 4.617140 4.323416 5.521528 5.573069 38 H 3.982394 2.865927 4.858597 5.029571 4.178410 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869952 8.651743 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348571 4.590946 7.110563 3.981106 5.089837 43 H 7.567559 8.279108 2.219712 8.922199 9.548591 44 H 5.484114 4.605299 7.995041 5.958814 5.139710 45 H 9.245922 9.484267 2.740926 10.618174 10.833797 46 H 7.275083 6.488356 2.666107 8.525887 7.851144 47 H 11.234545 11.094393 4.655270 12.600884 12.476670 48 H 9.697498 8.689232 4.628206 10.915658 10.012056 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711883 8.835276 0.000000 24 C 7.860947 2.536322 9.745512 0.000000 25 C 2.089868 7.649838 5.229763 8.000741 0.000000 26 C 8.956981 3.029837 11.059244 1.403627 9.169895 27 C 7.984291 3.768232 9.670136 1.403630 7.769461 28 C 10.004188 4.411477 12.148414 2.425153 10.005301 29 C 9.140264 4.951304 10.892680 2.426029 8.734086 30 C 10.089647 5.212502 12.076074 2.799650 9.809747 31 C 11.325076 6.617340 13.335421 4.228189 10.895721 32 H 4.797979 4.233726 4.857404 5.688928 5.924689 33 H 3.247195 3.775438 6.101288 4.632177 3.889984 34 H 2.645732 4.498244 5.139481 5.982724 4.132621 35 H 6.304929 4.871681 5.719024 4.864284 6.452181 36 H 5.961827 5.803173 4.322741 6.375331 6.415578 37 H 6.876241 4.697691 5.948850 5.370243 7.496905 38 H 3.670963 5.579692 5.075818 5.536919 3.128994 39 H 4.553971 7.206636 3.374994 7.310130 4.102665 40 H 4.638227 8.531017 2.164101 9.965678 5.933366 41 H 5.519530 9.390189 2.146743 9.746184 5.203534 42 H 1.080768 6.923096 4.803460 8.248622 3.149764 43 H 7.584811 1.081203 9.808189 2.945843 8.443513 44 H 3.135220 8.478616 5.778374 8.579203 1.081218 45 H 9.135706 2.738506 11.322701 2.164575 9.573094 46 H 7.326430 4.029118 8.748954 2.148171 7.002417 47 H 10.886927 5.076503 13.148642 3.409850 10.947502 48 H 9.442767 5.892875 11.027652 3.411087 8.807818 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451522 1.428540 32 H 6.810290 6.134501 8.076438 7.512863 8.386325 33 H 5.732467 4.912530 6.826584 6.151841 7.009445 34 H 7.025631 6.429364 8.245572 7.742283 8.564328 35 H 6.188037 4.660900 7.125909 5.841549 6.979939 36 H 7.661234 6.340422 8.715631 7.574475 8.680462 37 H 6.510337 5.573529 7.606826 6.817788 7.743580 38 H 6.875139 5.164622 7.722438 6.240729 7.449149 39 H 8.704193 6.881854 9.575603 7.946622 9.241728 40 H 11.150189 10.190980 12.375738 11.515078 12.545965 41 H 11.133131 9.364072 12.047983 10.426529 11.729433 42 H 9.280009 8.532304 10.409127 9.746206 10.623626 43 H 2.927460 4.311196 4.259348 5.312275 5.292581 44 H 9.751033 8.197574 10.478157 9.043728 10.156652 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324371 3.300742 0.000000 34 H 9.927311 2.577936 1.778456 0.000000 35 H 8.219174 3.061659 4.289987 4.727911 0.000000 36 H 9.955365 2.501114 4.743219 4.519873 1.775655 37 H 9.049410 2.483799 4.906073 4.855776 1.774296 38 H 8.614399 4.033245 2.566965 3.473979 3.487209 39 H 10.381481 4.310808 4.507700 4.621127 3.491353 40 H 13.895624 4.521079 6.125970 4.662371 6.452084 41 H 12.859538 5.808997 6.569864 6.159167 5.525963 42 H 11.906866 4.727128 3.640902 2.544183 6.712116 43 H 6.626591 5.172265 4.590854 5.263720 5.934404 44 H 11.148317 6.857772 4.779966 5.184239 7.047459 45 H 4.583062 6.842587 5.943771 7.048325 6.647941 46 H 4.597579 5.563230 4.414620 5.917246 3.817483 47 H 2.673750 8.957180 7.721323 9.091397 8.142055 48 H 2.673391 8.041714 6.638685 8.268532 6.066419 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983690 4.822041 0.000000 39 H 3.134737 4.672888 2.394300 0.000000 40 H 4.960375 6.180202 6.006814 4.954214 0.000000 41 H 4.505682 6.274823 4.731283 2.501031 4.303222 42 H 6.195789 7.016214 4.496613 5.224557 4.234949 43 H 6.849168 5.674825 6.556657 8.261317 9.376369 44 H 7.091785 8.242648 3.647720 4.459266 6.724878 45 H 7.970267 6.712424 7.409649 9.223314 11.207303 46 H 5.513757 4.974093 4.243917 5.854396 9.416684 47 H 9.700540 8.515489 8.757882 10.637964 13.290578 48 H 7.821954 7.237281 6.325838 7.910768 11.840358 41 42 43 44 45 41 H 0.000000 42 H 5.989428 0.000000 43 H 10.433080 7.587732 0.000000 44 H 5.408642 4.166922 9.274810 0.000000 45 H 11.589749 9.338258 2.281046 10.236597 0.000000 46 H 8.334831 7.937048 4.777708 7.402010 4.298911 47 H 13.105118 11.247282 4.716002 11.429520 2.459395 48 H 10.352026 10.137766 6.332131 8.997166 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351402394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0808832620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3507 2988. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001036 -0.000001804 -0.000001785 2 9 0.000000722 -0.000001195 0.000000851 3 9 -0.000000872 0.000000845 0.000002691 4 8 -0.000000574 0.000000740 0.000000340 5 7 0.000000282 -0.000000668 0.000002363 6 7 -0.000000063 -0.000000139 -0.000001234 7 7 -0.000000280 0.000000049 0.000002867 8 7 0.000000312 -0.000000172 0.000003858 9 7 -0.000000937 0.000001237 -0.000003406 10 6 0.000000035 -0.000000219 0.000000907 11 6 0.000000233 0.000000092 -0.000000455 12 6 0.000000622 -0.000000552 0.000001233 13 6 -0.000000310 0.000000293 0.000000820 14 6 -0.000000352 0.000000395 -0.000001295 15 6 0.000000610 -0.000000650 -0.000000942 16 6 0.000000263 -0.000000443 0.000001682 17 6 -0.000000776 0.000001087 0.000001611 18 6 0.000000230 -0.000000842 -0.000002168 19 6 0.000000179 -0.000000183 0.000001960 20 6 -0.000001135 0.000001313 0.000002043 21 6 0.000001100 -0.000001283 0.000003188 22 6 0.000001267 -0.000001575 -0.000001647 23 6 -0.000000263 0.000000785 0.000002106 24 6 0.000000357 -0.000000227 -0.000002256 25 6 -0.000000482 0.000000321 0.000003860 26 6 0.000000961 -0.000000733 -0.000002818 27 6 -0.000000359 0.000000739 -0.000002261 28 6 0.000000228 -0.000000383 -0.000003184 29 6 -0.000000527 0.000000940 -0.000002033 30 6 -0.000000341 0.000000552 -0.000002952 31 6 -0.000000711 0.000000871 -0.000003094 32 1 0.000000612 -0.000000715 -0.000000609 33 1 0.000000461 -0.000000770 0.000000925 34 1 0.000000914 -0.000001421 0.000001013 35 1 -0.000000725 0.000001103 -0.000001321 36 1 -0.000000575 0.000000845 -0.000000897 37 1 -0.000000244 0.000000384 -0.000002113 38 1 -0.000000573 0.000000873 0.000001297 39 1 -0.000001137 0.000001601 0.000001403 40 1 0.000000448 -0.000000703 0.000002049 41 1 -0.000001500 0.000002009 0.000002273 42 1 0.000000946 -0.000001439 0.000003142 43 1 0.000001707 -0.000002073 -0.000002167 44 1 -0.000000585 0.000000720 0.000004248 45 1 0.000001045 -0.000001497 -0.000003010 46 1 -0.000000628 0.000000957 -0.000001444 47 1 0.000000576 -0.000000753 -0.000003611 48 1 -0.000001196 0.000001686 -0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000085 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 4.59D-11 DEPred=-1.89D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.16946019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38413 0.61587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53365 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 -0.00000 0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 -0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 -0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 -0.00000 0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 -0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 -0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 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0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 0.00000 2.10078 A75 2.08931 -0.00000 -0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 -0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 -0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 -0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 -0.00000 -0.00000 -0.00000 -3.12660 D3 -0.00432 0.00000 0.00000 -0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 -0.00000 0.00000 -0.00000 3.12625 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 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0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.005249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632357 2.627219 2 9 0 -3.562719 -1.019403 1.751022 3 9 0 -6.953502 -0.906467 -1.481402 4 8 0 -0.769918 0.276143 -1.203111 5 7 0 -2.139465 1.986225 0.764329 6 7 0 1.556500 -1.068161 0.257566 7 7 0 -1.855731 2.696821 -0.348922 8 7 0 -3.727040 3.486200 0.631621 9 7 0 8.614137 0.926820 -1.746316 10 6 0 -1.497961 -0.215953 -0.101461 11 6 0 -0.872968 -1.582243 0.305328 12 6 0 -1.382481 0.793795 1.068556 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802238 -2.536007 -0.888555 15 6 0 0.489483 -1.405523 0.914393 16 6 0 -3.934363 -0.804118 0.467457 17 6 0 -3.417750 -0.207610 -1.772131 18 6 0 2.656135 -0.963910 1.077844 19 6 0 -5.274463 -0.974725 0.158344 20 6 0 -4.752254 -0.367597 -2.134348 21 6 0 -3.261659 2.458886 1.325466 22 6 0 2.412125 -1.233172 2.402278 23 6 0 -5.660245 -0.748767 -1.156415 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836600 3.584769 -0.383118 26 6 0 5.139769 -0.644733 1.221762 27 6 0 3.983336 -0.109742 -0.833268 28 6 0 6.342746 -0.258768 0.652455 29 6 0 5.180917 0.277382 -1.414450 30 6 0 6.368269 0.205813 -0.671549 31 6 0 7.606046 0.603015 -1.263888 32 1 0 -1.530798 -2.008692 1.069479 33 1 0 -0.332068 1.063936 1.199506 34 1 0 -1.766372 0.383438 2.001132 35 1 0 -0.133945 -2.135042 -1.652026 36 1 0 -1.794039 -2.674788 -1.326892 37 1 0 -0.424281 -3.510963 -0.570049 38 1 0 -0.985781 1.225728 -1.277550 39 1 0 -2.686391 0.084285 -2.517593 40 1 0 -5.988678 -1.270800 0.917939 41 1 0 -5.088631 -0.201811 -3.152061 42 1 0 -3.687860 2.036020 2.224130 43 1 0 3.095439 -1.208791 3.239826 44 1 0 -2.900940 4.328224 -1.165530 45 1 0 5.137314 -1.016694 2.241304 46 1 0 3.057966 -0.056580 -1.396708 47 1 0 7.264296 -0.319315 1.222365 48 1 0 5.204654 0.636788 -2.438277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545412 4.266741 6.301803 0.000000 5 N 4.998335 3.468864 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058260 4.821435 7 N 5.869586 4.597161 6.344562 2.787169 1.350844 8 N 7.094651 4.645484 5.845549 4.734477 2.188133 9 N 9.345174 12.817760 15.677451 9.422257 11.093495 10 C 3.815704 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593705 2.916657 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826796 14 C 3.952757 4.109465 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233379 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255429 9.944756 4.298643 5.639093 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884146 3.517134 5.730079 4.167354 1.340747 22 C 1.712500 6.014033 10.144194 5.040066 5.810711 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624120 11.079010 5.079911 6.604512 25 C 7.016474 5.126423 6.190825 3.986298 2.087577 26 C 4.702662 8.726614 12.394466 6.453869 7.753608 27 C 4.966884 8.028012 10.984956 4.783212 6.665890 28 C 6.077045 9.995182 13.481953 7.370159 8.774988 29 C 6.285577 9.388984 12.192214 5.954587 7.826571 30 C 6.759460 10.295364 13.392632 7.158297 8.809833 31 C 8.183991 11.681747 14.639203 8.382560 10.049971 32 H 2.797389 2.360486 6.093243 3.311205 4.052525 33 H 3.241216 3.883500 7.410340 2.566106 2.075254 34 H 3.293690 2.292898 6.379515 3.357321 2.058593 35 H 4.400848 4.958011 6.931440 2.533732 5.181286 36 H 4.822377 3.916897 5.456270 3.126042 5.120310 37 H 3.893468 4.630878 7.088349 3.855179 5.911133 38 H 5.144981 4.566560 6.340465 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331854 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781114 3.094366 5.749227 4.832963 2.128620 43 H 2.449356 6.825209 11.106872 6.073361 6.613656 44 H 7.958082 6.127100 6.627596 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959225 8.009400 46 H 4.893490 7.393829 10.047834 3.847191 5.988024 47 H 6.780615 10.862497 14.484505 8.413448 9.693092 48 H 7.109494 9.856978 12.293006 6.111564 8.124885 6 7 8 9 10 6 N 0.000000 7 N 5.117249 0.000000 8 N 6.985550 2.255300 0.000000 9 N 7.603008 10.709983 12.826131 0.000000 10 C 3.191377 2.945079 4.383165 10.308540 0.000000 11 C 2.483722 4.438947 5.825916 10.025458 1.556547 12 C 3.572421 2.419652 3.596791 10.386220 1.549796 13 C 4.631539 3.311428 4.126001 11.733794 1.531782 14 C 3.005296 5.365029 6.865301 10.069510 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298460 12.859308 2.570149 17 C 5.440899 3.591817 4.417909 12.085276 2.544956 18 C 1.375836 5.982771 7.794069 6.859193 4.382547 19 C 6.832322 5.042351 4.745351 14.146971 3.860726 20 C 6.783246 4.579111 4.853184 13.434526 3.840059 21 C 6.065899 2.199278 1.324150 12.361942 3.507352 22 C 2.314976 6.420945 7.943364 7.767969 4.753126 23 C 7.360894 5.196003 4.986913 14.384490 4.326827 24 C 2.449015 6.709753 8.678915 5.391732 5.485053 25 C 6.431140 1.323528 1.353623 11.833950 4.039403 26 C 3.734807 7.910123 9.799652 4.832235 6.781904 27 C 2.828078 6.496621 8.632878 4.832435 5.530953 28 C 4.870237 8.772302 10.743640 3.509834 7.876986 29 C 4.212188 7.516877 9.686827 3.509830 6.824568 30 C 5.063535 8.599034 10.694599 2.592084 7.898130 31 C 6.457914 9.733776 11.846710 1.163544 9.214384 32 H 3.327943 4.925373 5.933720 10.930033 2.141516 33 H 2.999963 2.717626 4.209001 9.419727 2.165626 34 H 4.023511 3.298860 3.917513 11.049597 2.202773 35 H 2.764485 5.292403 7.051505 9.268917 2.819165 36 H 4.039538 5.460258 6.747595 11.021689 2.763189 37 H 3.252033 6.374522 7.830231 10.137579 3.497063 38 H 3.752559 1.945065 4.033506 9.616002 1.929756 39 H 5.199208 3.495494 4.751160 11.358110 2.709281 40 H 7.576731 5.867555 5.275038 15.005665 4.724237 41 H 7.518902 5.168298 5.456336 13.820846 4.711611 42 H 6.403641 3.227065 2.154215 12.974355 3.908377 43 H 3.358867 7.255826 8.682851 7.738118 5.766216 44 H 7.142475 2.102567 2.149697 12.020975 4.873412 45 H 4.093909 8.330794 10.071936 5.636192 7.082132 46 H 2.452412 5.729179 7.918441 5.653347 4.739149 47 H 5.836998 9.733494 11.646475 3.491131 8.862299 48 H 4.845973 7.645794 9.865017 3.491060 7.149330 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486853 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404547 5.861330 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791952 2.440275 4.675107 6.152066 21 C 4.803879 2.523855 3.402191 5.991627 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528360 6.982786 5.318049 3.578056 25 C 5.570262 3.465740 4.006574 6.469775 6.135909 26 C 6.154006 6.680762 8.288422 6.583145 4.722122 27 C 5.200803 5.764139 6.971628 5.365775 4.115869 28 C 7.344292 7.807699 9.382833 7.655804 5.970289 29 C 6.562421 7.036348 8.237094 6.632485 5.501384 30 C 7.522430 7.965413 9.363143 7.679898 6.298551 31 C 8.895587 9.288180 10.656928 8.982960 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745510 1.088790 2.860912 4.219360 3.077380 35 H 2.164019 4.187899 3.522082 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786245 3.728874 39 H 3.746291 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635896 6.479563 41 H 5.624140 5.704419 3.426537 5.380065 7.007163 42 H 4.969632 2.862384 3.711726 6.238513 5.568646 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798622 7.183240 6.978317 45 H 6.339664 6.867382 8.570083 6.883502 4.849146 46 H 4.547177 5.149586 6.111826 4.615945 3.709170 47 H 8.285591 8.719485 10.374909 8.627785 6.868245 48 H 7.027728 7.464105 8.476816 6.967856 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751773 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440335 4.090192 6.840844 4.147679 4.709691 22 C 6.648724 7.243267 1.373378 8.011596 8.523997 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881131 7.709851 1.467735 9.232577 9.085672 25 C 4.603357 4.080348 7.279769 5.198591 4.728397 26 C 9.106825 9.076652 2.508191 10.473585 10.449517 27 C 8.053819 7.461040 2.478592 9.350847 8.835714 28 C 10.293232 10.057262 3.777470 11.649734 11.440156 29 C 9.370141 8.619758 3.758572 10.646897 9.980087 30 C 10.414486 9.856387 4.267150 11.731820 11.230967 31 C 11.754089 11.065238 5.695663 13.054482 12.426881 32 H 2.755097 3.857361 4.315327 3.989271 4.830682 33 H 4.123354 4.468656 3.613354 5.446781 5.718559 34 H 2.909061 4.160998 4.714486 4.188935 5.155748 35 H 4.550467 3.809566 4.075327 5.572136 4.968428 36 H 3.361559 2.986911 5.339842 4.148432 3.837467 37 H 4.552374 4.617142 4.323424 5.521533 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348589 4.590963 7.110543 3.981126 5.089857 43 H 7.567557 8.279113 2.219712 8.922196 9.548595 44 H 5.484118 4.605307 7.995030 5.958819 5.139719 45 H 9.245921 9.484271 2.740925 10.618172 10.833800 46 H 7.275067 6.488347 2.666107 8.525875 7.851139 47 H 11.234540 11.094395 4.655269 12.600880 12.476672 48 H 9.697481 8.689223 4.628207 10.915645 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711898 8.835276 0.000000 24 C 7.860915 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229771 8.000714 0.000000 26 C 8.956964 3.029838 11.059243 1.403627 9.169885 27 C 7.984231 3.768230 9.670131 1.403630 7.769400 28 C 10.004159 4.411477 12.148412 2.425153 10.005278 29 C 9.140197 4.951302 10.892674 2.426029 8.734016 30 C 10.089595 5.212500 12.076070 2.799649 9.809697 31 C 11.325017 6.617338 13.335416 4.228188 10.895662 32 H 4.797986 4.233725 4.857402 5.688929 5.924692 33 H 3.247192 3.775442 6.101288 4.632148 3.889984 34 H 2.645731 4.498243 5.139478 5.982702 4.132621 35 H 6.304937 4.871676 5.719037 4.864289 6.452187 36 H 5.961839 5.803171 4.322750 6.375337 6.415583 37 H 6.876248 4.697687 5.948854 5.370259 7.496909 38 H 3.670967 5.579703 5.075817 5.536909 3.128996 39 H 4.553983 7.206642 3.374994 7.310131 4.102674 40 H 4.638239 8.531012 2.164101 9.965671 5.933372 41 H 5.519545 9.390194 2.146743 9.746187 5.203545 42 H 1.080768 6.923089 4.803480 8.248589 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443521 44 H 3.135220 8.478623 5.778382 8.579176 1.081218 45 H 9.135708 2.738508 11.322701 2.164574 9.573106 46 H 7.326354 4.029116 8.748947 2.148171 7.002335 47 H 10.886908 5.076503 13.148642 3.409850 10.947490 48 H 9.442683 5.892872 11.027645 3.411086 8.807725 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512866 8.386326 33 H 5.732456 4.912475 6.826563 6.151784 7.009404 34 H 7.025620 6.429323 8.245554 7.742239 8.564296 35 H 6.188032 4.660924 7.125908 5.841574 6.979951 36 H 7.661231 6.340441 8.715632 7.574496 8.680473 37 H 6.510339 5.573569 7.606835 6.817830 7.743607 38 H 6.875140 5.164590 7.722432 6.240694 7.449128 39 H 8.704196 6.881850 9.575605 7.946618 9.241727 40 H 11.150184 10.190969 12.375731 11.515066 12.545955 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279990 8.532246 10.409096 9.746141 10.623575 43 H 2.927461 4.311192 4.259347 5.312271 5.292578 44 H 9.751024 8.197512 10.478135 9.043655 10.156600 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324326 3.300742 0.000000 34 H 9.927274 2.577937 1.778457 0.000000 35 H 8.219188 3.061659 4.289982 4.727909 0.000000 36 H 9.955378 2.501115 4.743216 4.519874 1.775655 37 H 9.049440 2.483798 4.906070 4.855774 1.774296 38 H 8.614374 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310804 4.507702 4.621125 3.491361 40 H 13.895613 4.521078 6.125969 4.662368 6.452095 41 H 12.859540 5.808993 6.569866 6.159166 5.525976 42 H 11.906807 4.727137 3.640898 2.544183 6.712127 43 H 6.626587 5.172264 4.590861 5.263722 5.934398 44 H 11.148256 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842583 5.943779 7.048328 6.647924 46 H 4.597579 5.563234 4.414546 5.917193 3.817523 47 H 2.673750 8.957178 7.721312 9.091386 8.142049 48 H 2.673390 8.041718 6.638616 8.268479 6.066454 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134732 4.672887 2.394300 0.000000 40 H 4.960388 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195807 7.016224 4.496617 5.224571 4.234968 43 H 6.849166 5.674820 6.556671 8.261325 9.376364 44 H 7.091788 8.242651 3.647721 4.459274 6.724883 45 H 7.970254 6.712408 7.409661 9.223319 11.207299 46 H 5.513787 4.974150 4.243866 5.854389 9.416671 47 H 9.700536 8.515491 8.757882 10.637968 13.290572 48 H 7.821983 7.237335 6.325790 7.910761 11.840345 41 42 43 44 45 41 H 0.000000 42 H 5.989447 0.000000 43 H 10.433084 7.587726 0.000000 44 H 5.408652 4.166922 9.274820 0.000000 45 H 11.589753 9.338257 2.281052 10.236611 0.000000 46 H 8.334831 7.936977 4.777704 7.401927 4.298911 47 H 13.105122 11.247259 4.716003 11.429509 2.459395 48 H 10.352027 10.137686 6.332126 8.997068 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353786739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811217436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3667 242. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001262 -0.000001737 -0.000001479 2 9 0.000000832 -0.000001219 0.000001033 3 9 -0.000000716 0.000000872 0.000002712 4 8 -0.000000585 0.000000759 0.000000531 5 7 0.000000219 -0.000000532 0.000002428 6 7 0.000000143 -0.000000156 -0.000001455 7 7 -0.000000148 0.000000167 0.000002701 8 7 0.000000236 -0.000000504 0.000004151 9 7 -0.000000831 0.000001240 -0.000003439 10 6 -0.000000036 -0.000000016 0.000000644 11 6 0.000000155 -0.000000176 -0.000000619 12 6 0.000000530 -0.000000715 0.000001215 13 6 -0.000000255 0.000000259 0.000001098 14 6 -0.000000372 0.000000544 -0.000001285 15 6 0.000000452 -0.000000634 -0.000001050 16 6 0.000000259 -0.000000357 0.000001315 17 6 -0.000000777 0.000001106 0.000001591 18 6 0.000000493 -0.000000717 -0.000001899 19 6 0.000000132 -0.000000191 0.000001913 20 6 -0.000000994 0.000001345 0.000002017 21 6 0.000000718 -0.000001002 0.000003189 22 6 0.000001152 -0.000001586 -0.000001842 23 6 -0.000000519 0.000000686 0.000002227 24 6 0.000000317 -0.000000271 -0.000002213 25 6 -0.000000223 0.000000245 0.000003716 26 6 0.000000627 -0.000000751 -0.000002832 27 6 -0.000000383 0.000000601 -0.000001970 28 6 0.000000298 -0.000000359 -0.000003159 29 6 -0.000000601 0.000000977 -0.000002216 30 6 -0.000000292 0.000000529 -0.000002892 31 6 -0.000000675 0.000000900 -0.000003134 32 1 0.000000563 -0.000000740 -0.000000579 33 1 0.000000551 -0.000000801 0.000000898 34 1 0.000000958 -0.000001366 0.000001086 35 1 -0.000000749 0.000001077 -0.000001310 36 1 -0.000000574 0.000000844 -0.000000892 37 1 -0.000000221 0.000000358 -0.000002096 38 1 -0.000000595 0.000000829 0.000001313 39 1 -0.000001183 0.000001617 0.000001363 40 1 0.000000457 -0.000000700 0.000002020 41 1 -0.000001492 0.000002012 0.000002286 42 1 0.000001039 -0.000001500 0.000003079 43 1 0.000001577 -0.000002113 -0.000002241 44 1 -0.000000596 0.000000740 0.000004244 45 1 0.000001075 -0.000001436 -0.000003072 46 1 -0.000000659 0.000000945 -0.000001464 47 1 0.000000591 -0.000000729 -0.000003619 48 1 -0.000001160 0.000001657 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000019 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -8.69D-11 DEPred=-3.01D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.07761153D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.325383D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632350 2.627220 2 9 0 -3.562720 -1.019408 1.751019 3 9 0 -6.953499 -0.906469 -1.481408 4 8 0 -0.769918 0.276150 -1.203107 5 7 0 -2.139470 1.986225 0.764336 6 7 0 1.556501 -1.068160 0.257565 7 7 0 -1.855736 2.696824 -0.348913 8 7 0 -3.727049 3.486195 0.631628 9 7 0 8.614141 0.926805 -1.746322 10 6 0 -1.497961 -0.215951 -0.101459 11 6 0 -0.872967 -1.582240 0.305327 12 6 0 -1.382484 0.793796 1.068560 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.536001 -0.888557 15 6 0 0.489484 -1.405520 0.914392 16 6 0 -3.934363 -0.804121 0.467454 17 6 0 -3.417748 -0.207606 -1.772132 18 6 0 2.656137 -0.963907 1.077844 19 6 0 -5.274462 -0.974729 0.158339 20 6 0 -4.752252 -0.367594 -2.134350 21 6 0 -3.261667 2.458881 1.325471 22 6 0 2.412126 -1.233166 2.402278 23 6 0 -5.660243 -0.748768 -1.156419 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836607 3.584770 -0.383109 26 6 0 5.139769 -0.644721 1.221765 27 6 0 3.983340 -0.109756 -0.833274 28 6 0 6.342747 -0.258760 0.652457 29 6 0 5.180922 0.277363 -1.414458 30 6 0 6.368272 0.205806 -0.671552 31 6 0 7.606049 0.603003 -1.263892 32 1 0 -1.530796 -2.008692 1.069478 33 1 0 -0.332072 1.063938 1.199512 34 1 0 -1.766375 0.383436 2.001135 35 1 0 -0.133943 -2.135034 -1.652028 36 1 0 -1.794037 -2.674784 -1.326895 37 1 0 -0.424277 -3.510958 -0.570054 38 1 0 -0.985782 1.225734 -1.277544 39 1 0 -2.686389 0.084292 -2.517592 40 1 0 -5.988678 -1.270807 0.917933 41 1 0 -5.088628 -0.201805 -3.152063 42 1 0 -3.687868 2.036011 2.224133 43 1 0 3.095439 -1.208785 3.239827 44 1 0 -2.900947 4.328227 -1.165519 45 1 0 5.137312 -1.016669 2.241312 46 1 0 3.057972 -0.056604 -1.396718 47 1 0 7.264295 -0.319297 1.222371 48 1 0 5.204661 0.636758 -2.438289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545408 4.266740 6.301803 0.000000 5 N 4.998331 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332842 8.687363 3.058261 4.821440 7 N 5.869581 4.597161 6.344562 2.787169 1.350844 8 N 7.094646 4.645482 5.845546 4.734476 2.188133 9 N 9.345174 12.817764 15.677452 9.422261 11.093509 10 C 3.815702 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593700 2.916657 6.358416 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826796 14 C 3.952759 4.109464 6.391001 2.829873 4.997077 15 C 1.749151 4.155644 7.834980 2.982936 4.293932 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255431 9.944756 4.298643 5.639097 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884141 3.517133 5.730077 4.167354 1.340747 22 C 1.712500 6.014034 10.144194 5.040063 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624123 11.079011 5.079912 6.604518 25 C 7.016469 5.126422 6.190824 3.986298 2.087577 26 C 4.702662 8.726615 12.394467 6.453868 7.753608 27 C 4.966885 8.028017 10.984958 4.783217 6.665906 28 C 6.077046 9.995184 13.481954 7.370159 8.774992 29 C 6.285577 9.388990 12.192215 5.954592 7.826589 30 C 6.759460 10.295368 13.392633 7.158300 8.809844 31 C 8.183991 11.681751 14.639203 8.382563 10.049983 32 H 2.797390 2.360486 6.093244 3.311205 4.052524 33 H 3.241211 3.883500 7.410339 2.566105 2.075254 34 H 3.293686 2.292898 6.379515 3.357321 2.058593 35 H 4.400850 4.958010 6.931438 2.533733 5.181286 36 H 4.822378 3.916895 5.456268 3.126044 5.120309 37 H 3.893472 4.630877 7.088348 3.855179 5.911134 38 H 5.144977 4.566560 6.340466 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044625 41 H 8.347284 5.199720 2.601035 4.762156 5.368723 42 H 5.781110 3.094364 5.749224 4.832962 2.128620 43 H 2.449356 6.825210 11.106873 6.073358 6.613654 44 H 7.958077 6.127099 6.627594 4.578431 3.128764 45 H 4.435177 8.713837 12.651423 6.959222 8.009394 46 H 4.893491 7.393835 10.047836 3.847200 5.988047 47 H 6.780615 10.862498 14.484504 8.413446 9.693092 48 H 7.109494 9.856985 12.293007 6.111571 8.124908 6 7 8 9 10 6 N 0.000000 7 N 5.117253 0.000000 8 N 6.985554 2.255301 0.000000 9 N 7.603008 10.709997 12.826149 0.000000 10 C 3.191379 2.945079 4.383165 10.308544 0.000000 11 C 2.483722 4.438947 5.825916 10.025457 1.556547 12 C 3.572426 2.419651 3.596791 10.386230 1.549796 13 C 4.631541 3.311428 4.126000 11.733797 1.531782 14 C 3.005295 5.365029 6.865300 10.069505 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298458 12.859311 2.570148 17 C 5.440899 3.591817 4.417906 12.085277 2.544956 18 C 1.375836 5.982774 7.794073 6.859193 4.382547 19 C 6.832323 5.042351 4.745349 14.146974 3.860726 20 C 6.783246 4.579111 4.853181 13.434527 3.840059 21 C 6.065903 2.199278 1.324150 12.361957 3.507351 22 C 2.314976 6.420943 7.943364 7.767970 4.753125 23 C 7.360894 5.196003 4.986910 14.384491 4.326827 24 C 2.449015 6.709759 8.678923 5.391732 5.485055 25 C 6.431144 1.323528 1.353623 11.833966 4.039403 26 C 3.734808 7.910122 9.799652 4.832235 6.781904 27 C 2.828077 6.496638 8.632897 4.832435 5.530958 28 C 4.870238 8.772305 10.743645 3.509834 7.876987 29 C 4.212187 7.516896 9.686847 3.509830 6.824573 30 C 5.063535 8.599045 10.694613 2.592084 7.898133 31 C 6.457914 9.733789 11.846725 1.163544 9.214388 32 H 3.327943 4.925373 5.933719 10.930033 2.141516 33 H 2.999969 2.717625 4.209001 9.419739 2.165626 34 H 4.023515 3.298860 3.917513 11.049607 2.202773 35 H 2.764484 5.292403 7.051504 9.268912 2.819165 36 H 4.039537 5.460259 6.747593 11.021684 2.763189 37 H 3.252030 6.374522 7.830229 10.137571 3.497063 38 H 3.752561 1.945066 4.033506 9.616009 1.929756 39 H 5.199208 3.495494 4.751158 11.358111 2.709281 40 H 7.576733 5.867555 5.275036 15.005668 4.724237 41 H 7.518902 5.168297 5.456333 13.820845 4.711611 42 H 6.403645 3.227065 2.154215 12.974370 3.908376 43 H 3.358867 7.255823 8.682850 7.738120 5.766215 44 H 7.142479 2.102567 2.149697 12.020993 4.873412 45 H 4.093911 8.330787 10.071929 5.636192 7.082131 46 H 2.452410 5.729204 7.918467 5.653347 4.739157 47 H 5.836999 9.733492 11.646475 3.491131 8.862299 48 H 4.845972 7.645820 9.865045 3.491060 7.149338 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060767 0.000000 15 C 1.502818 2.892235 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827323 4.486854 17 C 3.561091 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404550 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851224 5.829260 20 C 4.740912 4.791952 2.440275 4.675107 6.152066 21 C 4.803878 2.523854 3.402189 5.991625 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183261 6.522172 24 C 4.924596 5.528366 6.982788 5.318047 3.578056 25 C 5.570262 3.465740 4.006573 6.469775 6.135909 26 C 6.154007 6.680762 8.288422 6.583147 4.722123 27 C 5.200802 5.764152 6.971632 5.365767 4.115869 28 C 7.344292 7.807702 9.382834 7.655804 5.970290 29 C 6.562420 7.036361 8.237098 6.632478 5.501384 30 C 7.522430 7.965422 9.363146 7.679895 6.298551 31 C 8.895586 9.288190 10.656931 8.982955 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745510 1.088790 2.860912 4.219360 3.077381 35 H 2.164019 4.187899 3.522081 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635895 6.479563 41 H 5.624140 5.704418 3.426537 5.380064 7.007162 42 H 4.969631 2.862384 3.711724 6.238511 5.568647 43 H 4.949647 5.364375 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798621 7.183239 6.978317 45 H 6.339666 6.867377 8.570082 6.883508 4.849147 46 H 4.547175 5.149604 6.111831 4.615933 3.709169 47 H 8.285591 8.719485 10.374908 8.627787 6.868245 48 H 7.027726 7.464123 8.476821 6.967846 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620634 6.751773 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440333 4.090190 6.840848 4.147677 4.709689 22 C 6.648725 7.243266 1.373378 8.011597 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881132 7.709851 1.467735 9.232579 9.085672 25 C 4.603357 4.080346 7.279772 5.198590 4.728396 26 C 9.106826 9.076651 2.508191 10.473586 10.449517 27 C 8.053823 7.461042 2.478592 9.350850 8.835715 28 C 10.293233 10.057262 3.777471 11.649735 11.440155 29 C 9.370145 8.619760 3.758572 10.646900 9.980088 30 C 10.414489 9.856388 4.267150 11.731822 11.230968 31 C 11.754092 11.065239 5.695663 13.054484 12.426881 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613357 5.446781 5.718558 34 H 2.909061 4.160998 4.714489 4.188936 5.155749 35 H 4.550465 3.809564 4.075327 5.572134 4.968426 36 H 3.361557 2.986911 5.339842 4.148430 3.837466 37 H 4.552373 4.617141 4.323422 5.521532 5.573072 38 H 3.982394 2.865928 4.858596 5.029571 4.178410 39 H 3.355178 1.084343 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651738 1.083858 3.414817 41 H 3.846559 2.167045 8.857443 3.404513 1.084608 42 H 3.348586 4.590960 7.110547 3.981123 5.089854 43 H 7.567557 8.279112 2.219712 8.922197 9.548594 44 H 5.484118 4.605306 7.995033 5.958818 5.139718 45 H 9.245920 9.484270 2.740925 10.618172 10.833799 46 H 7.275072 6.488350 2.666107 8.525879 7.851141 47 H 11.234541 11.094394 4.655269 12.600881 12.476671 48 H 9.697486 8.689226 4.628207 10.915649 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711896 8.835276 0.000000 24 C 7.860922 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229769 8.000720 0.000000 26 C 8.956965 3.029838 11.059243 1.403627 9.169885 27 C 7.984248 3.768231 9.670133 1.403630 7.769418 28 C 10.004164 4.411477 12.148412 2.425153 10.005281 29 C 9.140215 4.951303 10.892676 2.426029 8.734036 30 C 10.089608 5.212501 12.076071 2.799649 9.809709 31 C 11.325032 6.617338 13.335417 4.228188 10.895677 32 H 4.797985 4.233725 4.857403 5.688928 5.924691 33 H 3.247192 3.775441 6.101288 4.632155 3.889984 34 H 2.645731 4.498242 5.139479 5.982707 4.132621 35 H 6.304936 4.871677 5.719034 4.864287 6.452186 36 H 5.961837 5.803171 4.322748 6.375335 6.415582 37 H 6.876247 4.697688 5.948854 5.370255 7.496908 38 H 3.670966 5.579700 5.075817 5.536911 3.128997 39 H 4.553981 7.206640 3.374994 7.310131 4.102673 40 H 4.638238 8.531014 2.164101 9.965673 5.933371 41 H 5.519543 9.390193 2.146743 9.746186 5.203543 42 H 1.080768 6.923090 4.803477 8.248596 3.149764 43 H 7.584809 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478621 5.778380 8.579183 1.081219 45 H 9.135703 2.738507 11.322701 2.164575 9.573098 46 H 7.326378 4.029117 8.748949 2.148171 7.002361 47 H 10.886909 5.076503 13.148642 3.409850 10.947489 48 H 9.442708 5.892873 11.027648 3.411086 8.807754 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732457 4.912491 6.826567 6.151800 7.009414 34 H 7.025621 6.429335 8.245557 7.742252 8.564304 35 H 6.188034 4.660916 7.125909 5.841566 6.979948 36 H 7.661233 6.340435 8.715633 7.574489 8.680470 37 H 6.510341 5.573558 7.606835 6.817818 7.743601 38 H 6.875138 5.164599 7.722432 6.240704 7.449134 39 H 8.704195 6.881851 9.575604 7.946620 9.241727 40 H 11.150185 10.190972 12.375733 11.515070 12.545958 41 H 11.133134 9.364074 12.047986 10.426530 11.729435 42 H 9.279991 8.532262 10.409101 9.746159 10.623587 43 H 2.927461 4.311193 4.259347 5.312273 5.292579 44 H 9.751024 8.197530 10.478138 9.043676 10.156613 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324338 3.300742 0.000000 34 H 9.927284 2.577936 1.778457 0.000000 35 H 8.219184 3.061659 4.289983 4.727909 0.000000 36 H 9.955374 2.501115 4.743217 4.519873 1.775655 37 H 9.049432 2.483798 4.906071 4.855774 1.774296 38 H 8.614380 4.033245 2.566967 3.473979 3.487209 39 H 10.381480 4.310805 4.507701 4.621126 3.491359 40 H 13.895616 4.521079 6.125970 4.662369 6.452093 41 H 12.859539 5.808995 6.569866 6.159166 5.525974 42 H 11.906822 4.727136 3.640898 2.544183 6.712125 43 H 6.626588 5.172264 4.590859 5.263721 5.934399 44 H 11.148271 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842585 5.943773 7.048324 6.647930 46 H 4.597579 5.563233 4.414569 5.917209 3.817509 47 H 2.673750 8.957179 7.721312 9.091387 8.142051 48 H 2.673390 8.041716 6.638636 8.268495 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983685 4.822041 0.000000 39 H 3.134733 4.672887 2.394300 0.000000 40 H 4.960385 6.180206 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501031 4.303223 42 H 6.195804 7.016222 4.496617 5.224569 4.234965 43 H 6.849166 5.674821 6.556668 8.261323 9.376365 44 H 7.091788 8.242651 3.647722 4.459273 6.724882 45 H 7.970260 6.712416 7.409656 9.223317 11.207300 46 H 5.513776 4.974132 4.243882 5.854391 9.416675 47 H 9.700538 8.515493 8.757880 10.637966 13.290573 48 H 7.821973 7.237319 6.325804 7.910764 11.840349 41 42 43 44 45 41 H 0.000000 42 H 5.989444 0.000000 43 H 10.433083 7.587726 0.000000 44 H 5.408650 4.166922 9.274817 0.000000 45 H 11.589752 9.338252 2.281049 10.236602 0.000000 46 H 8.334832 7.936999 4.777706 7.401954 4.298911 47 H 13.105121 11.247261 4.716002 11.429508 2.459395 48 H 10.352027 10.137710 6.332128 8.997098 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352775490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810206144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001218 -0.000001755 -0.000001514 2 9 0.000000827 -0.000001219 0.000001026 3 9 -0.000000703 0.000000874 0.000002721 4 8 -0.000000566 0.000000765 0.000000503 5 7 0.000000328 -0.000000613 0.000002381 6 7 0.000000128 -0.000000142 -0.000001395 7 7 -0.000000205 0.000000169 0.000002705 8 7 0.000000284 -0.000000408 0.000004050 9 7 -0.000000822 0.000001260 -0.000003445 10 6 0.000000006 -0.000000024 0.000000673 11 6 0.000000186 -0.000000144 -0.000000585 12 6 0.000000536 -0.000000699 0.000001204 13 6 -0.000000212 0.000000277 0.000001073 14 6 -0.000000371 0.000000521 -0.000001284 15 6 0.000000495 -0.000000632 -0.000001045 16 6 0.000000216 -0.000000389 0.000001440 17 6 -0.000000834 0.000001110 0.000001506 18 6 0.000000442 -0.000000737 -0.000001935 19 6 0.000000108 -0.000000184 0.000001895 20 6 -0.000001031 0.000001328 0.000002043 21 6 0.000000720 -0.000000983 0.000003174 22 6 0.000001187 -0.000001577 -0.000001851 23 6 -0.000000475 0.000000708 0.000002174 24 6 0.000000285 -0.000000278 -0.000002225 25 6 -0.000000299 0.000000242 0.000003781 26 6 0.000000706 -0.000000758 -0.000002818 27 6 -0.000000382 0.000000637 -0.000002033 28 6 0.000000301 -0.000000353 -0.000003225 29 6 -0.000000558 0.000000978 -0.000002148 30 6 -0.000000258 0.000000544 -0.000002912 31 6 -0.000000769 0.000000858 -0.000003085 32 1 0.000000552 -0.000000739 -0.000000579 33 1 0.000000550 -0.000000804 0.000000898 34 1 0.000000940 -0.000001385 0.000001099 35 1 -0.000000742 0.000001084 -0.000001317 36 1 -0.000000586 0.000000842 -0.000000897 37 1 -0.000000224 0.000000363 -0.000002096 38 1 -0.000000605 0.000000825 0.000001319 39 1 -0.000001168 0.000001613 0.000001366 40 1 0.000000459 -0.000000696 0.000002027 41 1 -0.000001483 0.000002006 0.000002302 42 1 0.000001012 -0.000001512 0.000003130 43 1 0.000001593 -0.000002109 -0.000002234 44 1 -0.000000592 0.000000713 0.000004268 45 1 0.000001066 -0.000001461 -0.000003061 46 1 -0.000000657 0.000000955 -0.000001448 47 1 0.000000575 -0.000000746 -0.000003619 48 1 -0.000001177 0.000001675 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000029 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 Trust test= 0.00D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.59122008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 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0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.084807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632384 2.627217 2 9 0 -3.562715 -1.019387 1.751030 3 9 0 -6.953511 -0.906458 -1.481381 4 8 0 -0.769920 0.276120 -1.203127 5 7 0 -2.139447 1.986225 0.764309 6 7 0 1.556494 -1.068166 0.257567 7 7 0 -1.855716 2.696810 -0.348950 8 7 0 -3.727006 3.486217 0.631606 9 7 0 8.614121 0.926870 -1.746298 10 6 0 -1.497959 -0.215964 -0.101468 11 6 0 -0.872972 -1.582253 0.305328 12 6 0 -1.382469 0.793793 1.068540 13 6 0 -2.971774 -0.418665 -0.466350 14 6 0 -0.802245 -2.536025 -0.888548 15 6 0 0.489479 -1.405536 0.914393 16 6 0 -3.934363 -0.804111 0.467465 17 6 0 -3.417756 -0.207625 -1.772131 18 6 0 2.656131 -0.963921 1.077845 19 6 0 -5.274465 -0.974712 0.158358 20 6 0 -4.752263 -0.367607 -2.134341 21 6 0 -3.261630 2.458903 1.325453 22 6 0 2.412124 -1.233195 2.402276 23 6 0 -5.660251 -0.748763 -1.156401 24 6 0 3.943308 -0.572075 0.491432 25 6 0 -2.836575 3.584769 -0.383143 26 6 0 5.139768 -0.644764 1.221754 27 6 0 3.983323 -0.109700 -0.833251 28 6 0 6.342743 -0.258786 0.652451 29 6 0 5.180901 0.277436 -1.414429 30 6 0 6.368258 0.205838 -0.671537 31 6 0 7.606032 0.603053 -1.263872 32 1 0 -1.530803 -2.008695 1.069482 33 1 0 -0.332054 1.063927 1.199485 34 1 0 -1.766360 0.383443 2.001120 35 1 0 -0.133947 -2.135069 -1.652020 36 1 0 -1.794046 -2.674802 -1.326888 37 1 0 -0.424295 -3.510982 -0.570035 38 1 0 -0.985778 1.225706 -1.277571 39 1 0 -2.686398 0.084259 -2.517598 40 1 0 -5.988679 -1.270776 0.917960 41 1 0 -5.088643 -0.201827 -3.152054 42 1 0 -3.687826 2.036049 2.224125 43 1 0 3.095440 -1.208818 3.239824 44 1 0 -2.900915 4.328219 -1.165560 45 1 0 5.137317 -1.016760 2.241283 46 1 0 3.057949 -0.056516 -1.396683 47 1 0 7.264296 -0.319356 1.222353 48 1 0 5.204633 0.636876 -2.438244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545425 4.266742 6.301802 0.000000 5 N 4.998351 3.468864 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687363 3.058257 4.821418 7 N 5.869604 4.597160 6.344560 2.787168 1.350844 8 N 7.094664 4.645489 5.845566 4.734482 2.188133 9 N 9.345172 12.817743 15.677449 9.422246 11.093449 10 C 3.815713 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593719 2.916657 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826797 14 C 3.952749 4.109471 6.391010 2.829870 4.997078 15 C 1.749150 4.155641 7.834980 2.982942 4.293928 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255422 9.944755 4.298646 5.639081 19 C 6.554956 2.338522 2.347892 4.869205 4.354614 20 C 7.394584 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517140 5.730092 4.167359 1.340747 22 C 1.712500 6.014028 10.144193 5.040076 5.810714 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079010 5.079910 6.604488 25 C 7.016491 5.126425 6.190832 3.986301 2.087577 26 C 4.702662 8.726607 12.394467 6.453873 7.753601 27 C 4.966883 8.027996 10.984954 4.783198 6.665839 28 C 6.077045 9.995173 13.481953 7.370160 8.774972 29 C 6.285575 9.388967 12.192212 5.954572 7.826516 30 C 6.759459 10.295350 13.392631 7.158290 8.809795 31 C 8.183989 11.681731 14.639201 8.382550 10.049928 32 H 2.797387 2.360487 6.093241 3.311205 4.052525 33 H 3.241235 3.883499 7.410340 2.566108 2.075254 34 H 3.293702 2.292896 6.379513 3.357321 2.058593 35 H 4.400839 4.958017 6.931453 2.533732 5.181287 36 H 4.822371 3.916907 5.456279 3.126035 5.120311 37 H 3.893455 4.630881 7.088353 3.855179 5.911134 38 H 5.144996 4.566560 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832433 40 H 6.973150 2.577305 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368727 42 H 5.781123 3.094376 5.749245 4.832968 2.128620 43 H 2.449357 6.825204 11.106872 6.073373 6.613661 44 H 7.958099 6.127101 6.627602 4.578434 3.128764 45 H 4.435178 8.713834 12.651423 6.959235 8.009411 46 H 4.893489 7.393809 10.047831 3.847167 5.987955 47 H 6.780615 10.862491 14.484505 8.413452 9.693085 48 H 7.109492 9.856958 12.293003 6.111542 8.124814 6 7 8 9 10 6 N 0.000000 7 N 5.117234 0.000000 8 N 6.985533 2.255300 0.000000 9 N 7.603008 10.709937 12.826071 0.000000 10 C 3.191370 2.945079 4.383171 10.308525 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572404 2.419652 3.596792 10.386184 1.549796 13 C 4.631536 3.311427 4.126013 11.733785 1.531782 14 C 3.005303 5.365028 6.865310 10.069525 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501209 4.152560 4.298471 12.859296 2.570149 17 C 5.440898 3.591818 4.417924 12.085272 2.544956 18 C 1.375835 5.982763 7.794055 6.859192 4.382543 19 C 6.832319 5.042349 4.745364 14.146963 3.860726 20 C 6.783246 4.579111 4.853202 13.434525 3.840060 21 C 6.065881 2.199277 1.324150 12.361886 3.507357 22 C 2.314976 6.420953 7.943364 7.767967 4.753130 23 C 7.360893 5.196002 4.986929 14.384486 4.326827 24 C 2.449016 6.709734 8.678888 5.391731 5.485046 25 C 6.431125 1.323528 1.353623 11.833894 4.039407 26 C 3.734806 7.910121 9.799640 4.832235 6.781903 27 C 2.828080 6.496569 8.632820 4.832434 5.530936 28 C 4.870236 8.772290 10.743617 3.509834 7.876981 29 C 4.212190 7.516821 9.686761 3.509829 6.824550 30 C 5.063536 8.598997 10.694551 2.592083 7.898118 31 C 6.457914 9.733734 11.846654 1.163544 9.214371 32 H 3.327943 4.925372 5.933725 10.930034 2.141515 33 H 2.999941 2.717628 4.208998 9.419685 2.165626 34 H 4.023494 3.298860 3.917513 11.049562 2.202772 35 H 2.764489 5.292403 7.051515 9.268930 2.819167 36 H 4.039542 5.460255 6.747606 11.021701 2.763188 37 H 3.252046 6.374521 7.830238 10.137607 3.497063 38 H 3.752551 1.945065 4.033510 9.615979 1.929756 39 H 5.199208 3.495495 4.751175 11.358108 2.709281 40 H 7.576728 5.867553 5.275049 15.005655 4.724238 41 H 7.518904 5.168298 5.456355 13.820849 4.711612 42 H 6.403624 3.227065 2.154214 12.974299 3.908384 43 H 3.358867 7.255837 8.682852 7.738114 5.766221 44 H 7.142461 2.102567 2.149697 12.020918 4.873415 45 H 4.093906 8.330811 10.071945 5.636192 7.082136 46 H 2.452417 5.729105 7.918366 5.653346 4.739125 47 H 5.836996 9.733492 11.646462 3.491131 8.862297 48 H 4.845976 7.645718 9.864932 3.491059 7.149308 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404535 5.861328 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740912 4.791953 2.440275 4.675112 6.152068 21 C 4.803882 2.523855 3.402201 5.991634 5.401266 22 C 3.912913 4.504050 6.154579 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183269 6.522172 24 C 4.924596 5.528340 6.982782 5.318056 3.578056 25 C 5.570265 3.465741 4.006580 6.469780 6.135909 26 C 6.154004 6.680755 8.288421 6.583142 4.722121 27 C 5.200805 5.764098 6.971618 5.365797 4.115871 28 C 7.344290 7.807685 9.382830 7.655805 5.970288 29 C 6.562423 7.036305 8.237083 6.632508 5.501386 30 C 7.522430 7.965383 9.363136 7.679911 6.298551 31 C 8.895587 9.288147 10.656920 8.982973 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745507 1.088790 2.860910 4.219359 3.077374 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615207 4.907570 40 H 5.161665 5.049979 3.426969 5.635904 6.479561 41 H 5.624140 5.704420 3.426537 5.380069 7.007165 42 H 4.969637 2.862386 3.711739 6.238523 5.568643 43 H 4.949648 5.364381 7.153401 5.830685 3.498193 44 H 6.419481 4.448489 4.798627 7.183244 6.978318 45 H 6.339659 6.867389 8.570085 6.883488 4.849142 46 H 4.547182 5.149530 6.111811 4.615980 3.709173 47 H 8.285588 8.719478 10.374908 8.627781 6.868243 48 H 7.027732 7.464052 8.476802 6.967887 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751774 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440345 4.090205 6.840828 4.147690 4.709705 22 C 6.648722 7.243271 1.373378 8.011594 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881124 7.709851 1.467735 9.232572 9.085672 25 C 4.603362 4.080357 7.279759 5.198596 4.728407 26 C 9.106822 9.076654 2.508191 10.473582 10.449520 27 C 8.053808 7.461035 2.478592 9.350838 8.835712 28 C 10.293226 10.057263 3.777470 11.649730 11.440157 29 C 9.370129 8.619753 3.758572 10.646888 9.980086 30 C 10.414477 9.856385 4.267149 11.731813 11.230967 31 C 11.754078 11.065235 5.695662 13.054474 12.426880 32 H 2.755095 3.857358 4.315326 3.989270 4.830679 33 H 4.123354 4.468658 3.613339 5.446781 5.718560 34 H 2.909058 4.160997 4.714472 4.188933 5.155747 35 H 4.550475 3.809575 4.075326 5.572147 4.968440 36 H 3.361569 2.986911 5.339844 4.148443 3.837470 37 H 4.552377 4.617142 4.323431 5.521537 5.573074 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348603 4.590978 7.110526 3.981143 5.089874 43 H 7.567555 8.279118 2.219712 8.922194 9.548598 44 H 5.484122 4.605316 7.995022 5.958823 5.139728 45 H 9.245920 9.484275 2.740924 10.618171 10.833803 46 H 7.275052 6.488340 2.666108 8.525865 7.851136 47 H 11.234537 11.094397 4.655269 12.600877 12.476675 48 H 9.697466 8.689216 4.628207 10.915634 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711911 8.835276 0.000000 24 C 7.860887 2.536322 9.745508 0.000000 25 C 2.089868 7.649848 5.229778 8.000690 0.000000 26 C 8.956951 3.029839 11.059243 1.403628 9.169879 27 C 7.984176 3.768228 9.670127 1.403630 7.769344 28 C 10.004136 4.411476 12.148411 2.425153 10.005261 29 C 9.140136 4.951300 10.892670 2.426028 8.733953 30 C 10.089550 5.212499 12.076067 2.799648 9.809654 31 C 11.324966 6.617335 13.335413 4.228187 10.895612 32 H 4.797991 4.233724 4.857399 5.688929 5.924694 33 H 3.247189 3.775446 6.101289 4.632123 3.889984 34 H 2.645731 4.498241 5.139476 5.982681 4.132621 35 H 6.304944 4.871671 5.719049 4.864293 6.452193 36 H 5.961849 5.803168 4.322758 6.375342 6.415587 37 H 6.876254 4.697683 5.948858 5.370274 7.496913 38 H 3.670969 5.579714 5.075817 5.536901 3.128999 39 H 4.553995 7.206648 3.374994 7.310132 4.102685 40 H 4.638249 8.531008 2.164101 9.965664 5.933375 41 H 5.519559 9.390198 2.146743 9.746190 5.203556 42 H 1.080768 6.923084 4.803498 8.248560 3.149764 43 H 7.584809 1.081203 9.808189 2.945841 8.443528 44 H 3.135220 8.478630 5.778388 8.579154 1.081219 45 H 9.135715 2.738510 11.322701 2.164574 9.573121 46 H 7.326284 4.029114 8.748941 2.148172 7.002259 47 H 10.886894 5.076504 13.148642 3.409850 10.947484 48 H 9.442606 5.892869 11.027639 3.411086 8.807641 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134506 8.076436 7.512868 8.386327 33 H 5.732448 4.912423 6.826546 6.151731 7.009368 34 H 7.025611 6.429284 8.245539 7.742199 8.564266 35 H 6.188025 4.660946 7.125906 5.841596 6.979962 36 H 7.661228 6.340459 8.715633 7.574515 8.680483 37 H 6.510339 5.573607 7.606843 6.817869 7.743632 38 H 6.875143 5.164560 7.722429 6.240663 7.449111 39 H 8.704200 6.881847 9.575608 7.946616 9.241727 40 H 11.150180 10.190959 12.375725 11.515056 12.545947 41 H 11.133139 9.364075 12.047991 10.426533 11.729439 42 H 9.279974 8.532193 10.409070 9.746082 10.623529 43 H 2.927463 4.311187 4.259347 5.312266 5.292574 44 H 9.751020 8.197455 10.478119 9.043590 10.156557 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324287 3.300743 0.000000 34 H 9.927242 2.577937 1.778457 0.000000 35 H 8.219200 3.061658 4.289977 4.727907 0.000000 36 H 9.955389 2.501117 4.743214 4.519874 1.775655 37 H 9.049467 2.483796 4.906068 4.855772 1.774296 38 H 8.614353 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310800 4.507703 4.621124 3.491367 40 H 13.895603 4.521077 6.125969 4.662366 6.452106 41 H 12.859543 5.808990 6.569868 6.159165 5.525987 42 H 11.906756 4.727145 3.640894 2.544184 6.712137 43 H 6.626582 5.172264 4.590868 5.263723 5.934393 44 H 11.148204 6.857776 4.779967 5.184239 7.047471 45 H 4.583062 6.842579 5.943789 7.048333 6.647906 46 H 4.597578 5.563239 4.414477 5.917143 3.817563 47 H 2.673750 8.957176 7.721304 9.091377 8.142041 48 H 2.673390 8.041722 6.638551 8.268429 6.066487 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134725 4.672886 2.394301 0.000000 40 H 4.960400 6.180212 6.006813 4.954214 0.000000 41 H 4.505686 6.274828 4.731283 2.501032 4.303223 42 H 6.195822 7.016232 4.496621 5.224584 4.234983 43 H 6.849163 5.674815 6.556684 8.261332 9.376359 44 H 7.091791 8.242655 3.647723 4.459284 6.724885 45 H 7.970241 6.712391 7.409674 9.223324 11.207296 46 H 5.513815 4.974204 4.243820 5.854382 9.416660 47 H 9.700532 8.515490 8.757885 10.637972 13.290568 48 H 7.822010 7.237386 6.325746 7.910756 11.840332 41 42 43 44 45 41 H 0.000000 42 H 5.989464 0.000000 43 H 10.433089 7.587721 0.000000 44 H 5.408663 4.166922 9.274829 0.000000 45 H 11.589757 9.338259 2.281059 10.236628 0.000000 46 H 8.334831 7.936912 4.777699 7.401849 4.298912 47 H 13.105127 11.247242 4.716004 11.429505 2.459396 48 H 10.352028 10.137613 6.332120 8.996980 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355778121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813209222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2531 2066. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001353 -0.000001722 -0.000001248 2 9 0.000000914 -0.000001208 0.000001058 3 9 -0.000000629 0.000000894 0.000002720 4 8 -0.000000610 0.000000830 0.000000727 5 7 0.000000391 -0.000000445 0.000002289 6 7 0.000000089 -0.000000243 -0.000001432 7 7 -0.000000217 0.000000201 0.000002751 8 7 0.000000165 -0.000000532 0.000004183 9 7 -0.000000777 0.000001255 -0.000003443 10 6 -0.000000087 0.000000168 0.000000429 11 6 0.000000199 -0.000000398 -0.000000565 12 6 0.000000386 -0.000000778 0.000001199 13 6 -0.000000214 0.000000207 0.000001378 14 6 -0.000000381 0.000000679 -0.000001256 15 6 0.000000452 -0.000000560 -0.000001369 16 6 0.000000328 -0.000000325 0.000001173 17 6 -0.000000812 0.000001124 0.000001533 18 6 0.000000687 -0.000000595 -0.000001789 19 6 0.000000088 -0.000000189 0.000001871 20 6 -0.000000899 0.000001367 0.000001986 21 6 0.000000495 -0.000000883 0.000003228 22 6 0.000001133 -0.000001579 -0.000002044 23 6 -0.000000680 0.000000619 0.000002284 24 6 0.000000142 -0.000000319 -0.000002231 25 6 -0.000000002 0.000000125 0.000003618 26 6 0.000000465 -0.000000776 -0.000002812 27 6 -0.000000377 0.000000519 -0.000001777 28 6 0.000000420 -0.000000324 -0.000003194 29 6 -0.000000723 0.000001009 -0.000002337 30 6 -0.000000334 0.000000467 -0.000002749 31 6 -0.000000517 0.000000947 -0.000003234 32 1 0.000000509 -0.000000753 -0.000000590 33 1 0.000000587 -0.000000844 0.000000865 34 1 0.000000997 -0.000001311 0.000001157 35 1 -0.000000765 0.000001050 -0.000001324 36 1 -0.000000594 0.000000837 -0.000000902 37 1 -0.000000200 0.000000334 -0.000002093 38 1 -0.000000598 0.000000767 0.000001286 39 1 -0.000001214 0.000001629 0.000001318 40 1 0.000000454 -0.000000695 0.000002002 41 1 -0.000001473 0.000002008 0.000002317 42 1 0.000001069 -0.000001595 0.000003135 43 1 0.000001512 -0.000002147 -0.000002227 44 1 -0.000000610 0.000000727 0.000004283 45 1 0.000001094 -0.000001409 -0.000003093 46 1 -0.000000669 0.000000937 -0.000001451 47 1 0.000000582 -0.000000721 -0.000003637 48 1 -0.000001127 0.000001647 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004283 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000042 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.18D-11 DEPred=-1.08D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.44748796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 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-0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85326 -0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 -0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01152 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0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.394682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632343 2.627221 2 9 0 -3.562721 -1.019409 1.751018 3 9 0 -6.953497 -0.906472 -1.481414 4 8 0 -0.769917 0.276154 -1.203103 5 7 0 -2.139474 1.986225 0.764340 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855738 2.696827 -0.348906 8 7 0 -3.727058 3.486190 0.631629 9 7 0 8.614144 0.926794 -1.746327 10 6 0 -1.497961 -0.215948 -0.101456 11 6 0 -0.872966 -1.582238 0.305328 12 6 0 -1.382487 0.793797 1.068564 13 6 0 -2.971772 -0.418656 -0.466350 14 6 0 -0.802235 -2.535998 -0.888557 15 6 0 0.489485 -1.405517 0.914393 16 6 0 -3.934363 -0.804121 0.467453 17 6 0 -3.417746 -0.207604 -1.772132 18 6 0 2.656138 -0.963905 1.077844 19 6 0 -5.274462 -0.974731 0.158336 20 6 0 -4.752249 -0.367593 -2.134352 21 6 0 -3.261675 2.458877 1.325471 22 6 0 2.412126 -1.233160 2.402279 23 6 0 -5.660241 -0.748770 -1.156423 24 6 0 3.943317 -0.572075 0.491428 25 6 0 -2.836612 3.584770 -0.383105 26 6 0 5.139770 -0.644719 1.221765 27 6 0 3.983342 -0.109761 -0.833277 28 6 0 6.342749 -0.258760 0.652455 29 6 0 5.180924 0.277356 -1.414461 30 6 0 6.368274 0.205800 -0.671555 31 6 0 7.606052 0.602995 -1.263896 32 1 0 -1.530795 -2.008691 1.069478 33 1 0 -0.332076 1.063940 1.199517 34 1 0 -1.766378 0.383435 2.001138 35 1 0 -0.133943 -2.135029 -1.652028 36 1 0 -1.794036 -2.674781 -1.326895 37 1 0 -0.424274 -3.510954 -0.570055 38 1 0 -0.985781 1.225739 -1.277539 39 1 0 -2.686387 0.084296 -2.517590 40 1 0 -5.988678 -1.270811 0.917929 41 1 0 -5.088624 -0.201804 -3.152065 42 1 0 -3.687878 2.036003 2.224131 43 1 0 3.095440 -1.208777 3.239828 44 1 0 -2.900952 4.328228 -1.165514 45 1 0 5.137313 -1.016664 2.241313 46 1 0 3.057974 -0.056610 -1.396720 47 1 0 7.264296 -0.319296 1.222370 48 1 0 5.204663 0.636747 -2.438293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545405 4.266740 6.301803 0.000000 5 N 4.998327 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332844 8.687363 3.058261 4.821444 7 N 5.869576 4.597161 6.344563 2.787169 1.350844 8 N 7.094644 4.645478 5.845540 4.734474 2.188133 9 N 9.345175 12.817768 15.677451 9.422262 11.093518 10 C 3.815699 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593697 2.916656 6.358416 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826795 14 C 3.952761 4.109463 6.390998 2.829873 4.997077 15 C 1.749151 4.155646 7.834980 2.982935 4.293932 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233377 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255433 9.944756 4.298641 5.639100 19 C 6.554958 2.338523 2.347892 4.869205 4.354612 20 C 7.394580 4.115331 2.358433 4.140122 4.557354 21 C 5.884139 3.517128 5.730072 4.167352 1.340747 22 C 1.712500 6.014036 10.144195 5.040060 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624125 11.079011 5.079912 6.604524 25 C 7.016465 5.126420 6.190822 3.986296 2.087577 26 C 4.702662 8.726618 12.394466 6.453867 7.753612 27 C 4.966885 8.028020 10.984957 4.783218 6.665915 28 C 6.077046 9.995187 13.481953 7.370159 8.774998 29 C 6.285577 9.388993 12.192214 5.954593 7.826598 30 C 6.759460 10.295371 13.392632 7.158301 8.809852 31 C 8.183992 11.681755 14.639203 8.382564 10.049992 32 H 2.797391 2.360487 6.093245 3.311205 4.052524 33 H 3.241207 3.883500 7.410339 2.566104 2.075254 34 H 3.293684 2.292898 6.379517 3.357321 2.058593 35 H 4.400852 4.958009 6.931434 2.533733 5.181286 36 H 4.822380 3.916893 5.456265 3.126046 5.120309 37 H 3.893476 4.630877 7.088346 3.855179 5.911133 38 H 5.144972 4.566560 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832429 40 H 6.973155 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368723 42 H 5.781108 3.094357 5.749217 4.832959 2.128620 43 H 2.449356 6.825212 11.106873 6.073355 6.613653 44 H 7.958073 6.127097 6.627593 4.578430 3.128764 45 H 4.435178 8.713839 12.651423 6.959220 8.009396 46 H 4.893490 7.393838 10.047835 3.847203 5.988057 47 H 6.780615 10.862501 14.484504 8.413445 9.693097 48 H 7.109494 9.856988 12.293006 6.111574 8.124919 6 7 8 9 10 6 N 0.000000 7 N 5.117256 0.000000 8 N 6.985558 2.255301 0.000000 9 N 7.603008 10.710006 12.826162 0.000000 10 C 3.191380 2.945080 4.383162 10.308547 0.000000 11 C 2.483722 4.438948 5.825914 10.025457 1.556547 12 C 3.572430 2.419651 3.596791 10.386237 1.549796 13 C 4.631541 3.311428 4.125995 11.733798 1.531782 14 C 3.005293 5.365030 6.865297 10.069503 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501216 4.152561 4.298453 12.859313 2.570148 17 C 5.440898 3.591818 4.417901 12.085276 2.544956 18 C 1.375836 5.982775 7.794077 6.859193 4.382548 19 C 6.832323 5.042351 4.745343 14.146975 3.860725 20 C 6.783245 4.579112 4.853176 13.434525 3.840059 21 C 6.065908 2.199278 1.324150 12.361970 3.507349 22 C 2.314976 6.420940 7.943365 7.767970 4.753124 23 C 7.360894 5.196005 4.986904 14.384491 4.326827 24 C 2.449015 6.709763 8.678930 5.391732 5.485057 25 C 6.431147 1.323528 1.353623 11.833977 4.039402 26 C 3.734808 7.910125 9.799659 4.832235 6.781905 27 C 2.828077 6.496646 8.632907 4.832435 5.530961 28 C 4.870238 8.772309 10.743653 3.509834 7.876988 29 C 4.212187 7.516905 9.686859 3.509830 6.824576 30 C 5.063535 8.599052 10.694623 2.592084 7.898136 31 C 6.457914 9.733797 11.846738 1.163544 9.214390 32 H 3.327943 4.925373 5.933717 10.930033 2.141516 33 H 2.999974 2.717624 4.209002 9.419748 2.165626 34 H 4.023519 3.298860 3.917513 11.049614 2.202774 35 H 2.764483 5.292404 7.051501 9.268910 2.819165 36 H 4.039536 5.460260 6.747588 11.021682 2.763189 37 H 3.252027 6.374522 7.830226 10.137565 3.497063 38 H 3.752562 1.945067 4.033504 9.616013 1.929756 39 H 5.199207 3.495495 4.751153 11.358109 2.709282 40 H 7.576733 5.867556 5.275031 15.005670 4.724237 41 H 7.518900 5.168299 5.456327 13.820843 4.711611 42 H 6.403649 3.227065 2.154215 12.974383 3.908373 43 H 3.358867 7.255819 8.682850 7.738120 5.766214 44 H 7.142482 2.102567 2.149697 12.021004 4.873411 45 H 4.093911 8.330787 10.071933 5.636191 7.082131 46 H 2.452409 5.729214 7.918477 5.653347 4.739160 47 H 5.836999 9.733495 11.646483 3.491130 8.862300 48 H 4.845972 7.645831 9.865059 3.491061 7.149341 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827321 4.486855 17 C 3.561090 3.635194 1.395888 3.611512 4.890691 18 C 3.665200 4.404553 5.861330 4.277680 2.217233 19 C 4.445654 4.370775 2.449864 4.851222 5.829261 20 C 4.740911 4.791952 2.440275 4.675104 6.152065 21 C 4.803876 2.523854 3.402185 5.991622 5.401270 22 C 3.912913 4.504046 6.154576 4.781120 2.437224 23 C 5.074386 5.062535 2.795182 5.183258 6.522172 24 C 4.924596 5.528370 6.982788 5.318046 3.578056 25 C 5.570261 3.465740 4.006571 6.469773 6.135909 26 C 6.154007 6.680766 8.288423 6.583147 4.722123 27 C 5.200802 5.764159 6.971633 5.365764 4.115869 28 C 7.344292 7.807707 9.382834 7.655803 5.970290 29 C 6.562420 7.036369 8.237099 6.632475 5.501384 30 C 7.522429 7.965428 9.363147 7.679892 6.298551 31 C 8.895586 9.288197 10.656932 8.982952 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745511 1.088790 2.860913 4.219360 3.077382 35 H 2.164019 4.187900 3.522079 1.090998 2.739957 36 H 2.169371 4.235401 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728871 39 H 3.746291 3.881243 2.131195 3.615206 4.907567 40 H 5.161664 5.049980 3.426969 5.635892 6.479564 41 H 5.624139 5.704419 3.426537 5.380062 7.007161 42 H 4.969628 2.862384 3.711718 6.238506 5.568647 43 H 4.949647 5.364374 7.153398 5.830690 3.498193 44 H 6.419479 4.448488 4.798620 7.183238 6.978317 45 H 6.339666 6.867379 8.570082 6.883508 4.849147 46 H 4.547175 5.149612 6.111833 4.615929 3.709168 47 H 8.285592 8.719489 10.374909 8.627786 6.868246 48 H 7.027726 7.464131 8.476823 6.967841 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440329 4.090186 6.840852 4.147671 4.709684 22 C 6.648726 7.243264 1.373378 8.011598 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709850 1.467735 9.232580 9.085671 25 C 4.603355 4.080344 7.279774 5.198588 4.728394 26 C 9.106827 9.076650 2.508191 10.473587 10.449516 27 C 8.053825 7.461041 2.478592 9.350851 8.835714 28 C 10.293234 10.057261 3.777471 11.649736 11.440154 29 C 9.370147 8.619759 3.758572 10.646901 9.980087 30 C 10.414491 9.856387 4.267150 11.731823 11.230966 31 C 11.754094 11.065238 5.695663 13.054486 12.426880 32 H 2.755098 3.857363 4.315327 3.989273 4.830684 33 H 4.123354 4.468655 3.613361 5.446781 5.718558 34 H 2.909062 4.160999 4.714493 4.188937 5.155750 35 H 4.550463 3.809561 4.075327 5.572131 4.968422 36 H 3.361555 2.986910 5.339841 4.148427 3.837464 37 H 4.552372 4.617140 4.323421 5.521530 5.573070 38 H 3.982394 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348579 4.590954 7.110552 3.981115 5.089847 43 H 7.567558 8.279111 2.219712 8.922198 9.548593 44 H 5.484116 4.605304 7.995034 5.958817 5.139716 45 H 9.245921 9.484269 2.740926 10.618173 10.833798 46 H 7.275074 6.488350 2.666107 8.525880 7.851140 47 H 11.234542 11.094392 4.655270 12.600882 12.476670 48 H 9.697488 8.689226 4.628206 10.915650 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711891 8.835276 0.000000 24 C 7.860929 2.536322 9.745510 0.000000 25 C 2.089868 7.649840 5.229767 8.000725 0.000000 26 C 8.956972 3.029838 11.059243 1.403628 9.169888 27 C 7.984257 3.768231 9.670132 1.403630 7.769426 28 C 10.004172 4.411477 12.148412 2.425153 10.005287 29 C 9.140226 4.951303 10.892676 2.426029 8.734046 30 C 10.089618 5.212501 12.076071 2.799649 9.809718 31 C 11.325043 6.617338 13.335417 4.228188 10.895687 32 H 4.797982 4.233725 4.857403 5.688928 5.924690 33 H 3.247193 3.775440 6.101288 4.632161 3.889984 34 H 2.645732 4.498243 5.139480 5.982712 4.132621 35 H 6.304933 4.871678 5.719031 4.864286 6.452184 36 H 5.961832 5.803172 4.322745 6.375334 6.415580 37 H 6.876245 4.697689 5.948852 5.370252 7.496907 38 H 3.670965 5.579697 5.075818 5.536912 3.128996 39 H 4.553978 7.206638 3.374994 7.310129 4.102671 40 H 4.638233 8.531015 2.164101 9.965674 5.933369 41 H 5.519538 9.390191 2.146743 9.746184 5.203541 42 H 1.080768 6.923093 4.803470 8.248604 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443516 44 H 3.135220 8.478619 5.778379 8.579187 1.081219 45 H 9.135707 2.738507 11.322701 2.164575 9.573100 46 H 7.326388 4.029117 8.748949 2.148171 7.002371 47 H 10.886916 5.076503 13.148642 3.409850 10.947494 48 H 9.442720 5.892873 11.027647 3.411086 8.807766 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732461 4.912500 6.826572 6.151809 7.009422 34 H 7.025625 6.429342 8.245562 7.742259 8.564310 35 H 6.188034 4.660913 7.125908 5.841563 6.979946 36 H 7.661232 6.340432 8.715632 7.574486 8.680468 37 H 6.510339 5.573552 7.606832 6.817812 7.743596 38 H 6.875138 5.164602 7.722433 6.240708 7.449136 39 H 8.704193 6.881850 9.575602 7.946618 9.241726 40 H 11.150187 10.190974 12.375734 11.515071 12.545960 41 H 11.133132 9.364071 12.047983 10.426528 11.729433 42 H 9.279999 8.532272 10.409110 9.746171 10.623598 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751027 8.197538 10.478143 9.043686 10.156621 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324346 3.300742 0.000000 34 H 9.927290 2.577936 1.778456 0.000000 35 H 8.219181 3.061659 4.289985 4.727910 0.000000 36 H 9.955372 2.501115 4.743218 4.519873 1.775655 37 H 9.049427 2.483798 4.906072 4.855775 1.774296 38 H 8.614383 4.033245 2.566966 3.473979 3.487209 39 H 10.381478 4.310806 4.507701 4.621127 3.491357 40 H 13.895617 4.521079 6.125970 4.662370 6.452090 41 H 12.859537 5.808995 6.569865 6.159167 5.525969 42 H 11.906834 4.727132 3.640900 2.544183 6.712121 43 H 6.626588 5.172265 4.590858 5.263721 5.934401 44 H 11.148281 6.857773 4.779966 5.184239 7.047462 45 H 4.583062 6.842585 5.943775 7.048327 6.647931 46 H 4.597579 5.563232 4.414579 5.917217 3.817505 47 H 2.673750 8.957179 7.721317 9.091391 8.142051 48 H 2.673390 8.041716 6.638647 8.268503 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134733 4.672886 2.394301 0.000000 40 H 4.960382 6.180204 6.006814 4.954214 0.000000 41 H 4.505683 6.274823 4.731284 2.501031 4.303223 42 H 6.195797 7.016218 4.496615 5.224564 4.234957 43 H 6.849167 5.674823 6.556663 8.261321 9.376367 44 H 7.091786 8.242650 3.647721 4.459272 6.724880 45 H 7.970260 6.712416 7.409654 9.223315 11.207302 46 H 5.513773 4.974125 4.243887 5.854390 9.416676 47 H 9.700538 8.515491 8.757880 10.637964 13.290575 48 H 7.821970 7.237311 6.325810 7.910762 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989438 0.000000 43 H 10.433082 7.587729 0.000000 44 H 5.408649 4.166922 9.274814 0.000000 45 H 11.589750 9.338258 2.281050 10.236603 0.000000 46 H 8.334829 7.937009 4.777706 7.401963 4.298911 47 H 13.105119 11.247270 4.716002 11.429512 2.459395 48 H 10.352024 10.137722 6.332128 8.997110 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353548621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810979056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001125 -0.000001779 -0.000001681 2 9 0.000000808 -0.000001228 0.000001024 3 9 -0.000000654 0.000000874 0.000002755 4 8 -0.000000547 0.000000713 0.000000427 5 7 0.000000588 -0.000000677 0.000002183 6 7 0.000000048 -0.000000123 -0.000001295 7 7 -0.000000304 0.000000249 0.000002649 8 7 0.000000392 -0.000000238 0.000003842 9 7 -0.000000917 0.000001245 -0.000003410 10 6 0.000000164 -0.000000089 0.000000763 11 6 0.000000302 -0.000000041 -0.000000514 12 6 0.000000606 -0.000000720 0.000001220 13 6 -0.000000040 0.000000357 0.000000915 14 6 -0.000000365 0.000000450 -0.000001278 15 6 0.000000453 -0.000000656 -0.000000955 16 6 0.000000082 -0.000000490 0.000001804 17 6 -0.000001026 0.000001121 0.000001248 18 6 0.000000469 -0.000000782 -0.000001972 19 6 -0.000000016 -0.000000175 0.000001790 20 6 -0.000001132 0.000001283 0.000002181 21 6 0.000000580 -0.000000961 0.000003270 22 6 0.000001243 -0.000001555 -0.000001847 23 6 -0.000000331 0.000000780 0.000002016 24 6 0.000000298 -0.000000269 -0.000002218 25 6 -0.000000388 0.000000124 0.000003981 26 6 0.000000748 -0.000000750 -0.000002858 27 6 -0.000000392 0.000000656 -0.000002068 28 6 0.000000219 -0.000000450 -0.000003021 29 6 -0.000000719 0.000000974 -0.000002179 30 6 -0.000000368 0.000000522 -0.000002882 31 6 -0.000000464 0.000000948 -0.000003219 32 1 0.000000544 -0.000000729 -0.000000586 33 1 0.000000518 -0.000000783 0.000000906 34 1 0.000000887 -0.000001429 0.000001113 35 1 -0.000000726 0.000001105 -0.000001333 36 1 -0.000000609 0.000000840 -0.000000904 37 1 -0.000000237 0.000000383 -0.000002103 38 1 -0.000000633 0.000000871 0.000001339 39 1 -0.000001127 0.000001605 0.000001407 40 1 0.000000475 -0.000000697 0.000002057 41 1 -0.000001458 0.000002002 0.000002337 42 1 0.000000963 -0.000001524 0.000003222 43 1 0.000001628 -0.000002097 -0.000002217 44 1 -0.000000584 0.000000689 0.000004282 45 1 0.000001073 -0.000001474 -0.000003065 46 1 -0.000000624 0.000000970 -0.000001455 47 1 0.000000613 -0.000000752 -0.000003619 48 1 -0.000001165 0.000001707 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004282 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000067 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 5.23D-11 DEPred=-1.39D-11 R=-3.75D+00 Trust test=-3.75D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.61727452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34695 0.65305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.50110 -0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61884 0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.791480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632370 2.627219 2 9 0 -3.562717 -1.019395 1.751026 3 9 0 -6.953505 -0.906462 -1.481393 4 8 0 -0.769918 0.276132 -1.203118 5 7 0 -2.139456 1.986225 0.764320 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855722 2.696815 -0.348935 8 7 0 -3.727023 3.486207 0.631612 9 7 0 8.614128 0.926846 -1.746308 10 6 0 -1.497960 -0.215959 -0.101464 11 6 0 -0.872970 -1.582248 0.305329 12 6 0 -1.382475 0.793794 1.068549 13 6 0 -2.971773 -0.418662 -0.466349 14 6 0 -0.802242 -2.536016 -0.888551 15 6 0 0.489481 -1.405530 0.914393 16 6 0 -3.934363 -0.804114 0.467461 17 6 0 -3.417752 -0.207618 -1.772131 18 6 0 2.656133 -0.963916 1.077845 19 6 0 -5.274464 -0.974718 0.158350 20 6 0 -4.752258 -0.367602 -2.134345 21 6 0 -3.261646 2.458894 1.325459 22 6 0 2.412125 -1.233183 2.402277 23 6 0 -5.660248 -0.748765 -1.156409 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836586 3.584769 -0.383131 26 6 0 5.139769 -0.644749 1.221758 27 6 0 3.983329 -0.109720 -0.833260 28 6 0 6.342745 -0.258777 0.652452 29 6 0 5.180908 0.277410 -1.414440 30 6 0 6.368263 0.205826 -0.671544 31 6 0 7.606038 0.603034 -1.263881 32 1 0 -1.530801 -2.008694 1.069482 33 1 0 -0.332062 1.063931 1.199497 34 1 0 -1.766366 0.383441 2.001127 35 1 0 -0.133947 -2.135056 -1.652022 36 1 0 -1.794043 -2.674795 -1.326889 37 1 0 -0.424289 -3.510973 -0.570042 38 1 0 -0.985778 1.225717 -1.277559 39 1 0 -2.686393 0.084272 -2.517595 40 1 0 -5.988679 -1.270787 0.917949 41 1 0 -5.088636 -0.201819 -3.152058 42 1 0 -3.687845 2.036033 2.224126 43 1 0 3.095440 -1.208804 3.239825 44 1 0 -2.900926 4.328221 -1.165545 45 1 0 5.137316 -1.016728 2.241293 46 1 0 3.057957 -0.056547 -1.396695 47 1 0 7.264296 -0.319336 1.222358 48 1 0 5.204642 0.636833 -2.438261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545418 4.266741 6.301802 0.000000 5 N 4.998343 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687362 3.058258 4.821427 7 N 5.869594 4.597161 6.344562 2.787168 1.350844 8 N 7.094658 4.645485 5.845555 4.734479 2.188134 9 N 9.345173 12.817752 15.677449 9.422251 11.093471 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593711 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109468 6.391005 2.829871 4.997077 15 C 1.749150 4.155643 7.834980 2.982939 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639087 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884152 3.517135 5.730084 4.167356 1.340747 22 C 1.712500 6.014031 10.144194 5.040070 5.810712 23 C 7.506174 3.595282 1.342758 4.996790 4.854414 24 C 3.975696 7.624115 11.079009 5.079909 6.604500 25 C 7.016482 5.126423 6.190828 3.986298 2.087577 26 C 4.702662 8.726611 12.394466 6.453870 7.753604 27 C 4.966884 8.028004 10.984954 4.783203 6.665864 28 C 6.077045 9.995178 13.481953 7.370159 8.774980 29 C 6.285576 9.388975 12.192212 5.954578 7.826543 30 C 6.759459 10.295357 13.392630 7.158292 8.809813 31 C 8.183990 11.681739 14.639201 8.382553 10.049948 32 H 2.797388 2.360487 6.093242 3.311205 4.052525 33 H 3.241225 3.883499 7.410340 2.566107 2.075254 34 H 3.293696 2.292897 6.379514 3.357321 2.058593 35 H 4.400844 4.958014 6.931446 2.533732 5.181287 36 H 4.822374 3.916902 5.456274 3.126039 5.120310 37 H 3.893462 4.630880 7.088350 3.855179 5.911133 38 H 5.144988 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762156 5.368725 42 H 5.781119 3.094368 5.749233 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073366 6.613658 44 H 7.958090 6.127100 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959229 8.009406 46 H 4.893489 7.393818 10.047831 3.847178 5.987988 47 H 6.780615 10.862495 14.484504 8.413448 9.693088 48 H 7.109493 9.856967 12.293002 6.111551 8.124848 6 7 8 9 10 6 N 0.000000 7 N 5.117241 0.000000 8 N 6.985542 2.255300 0.000000 9 N 7.603008 10.709958 12.826100 0.000000 10 C 3.191373 2.945079 4.383167 10.308532 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572413 2.419651 3.596792 10.386202 1.549796 13 C 4.631537 3.311428 4.126005 11.733788 1.531782 14 C 3.005299 5.365028 6.865305 10.069518 2.546801 15 C 1.297597 4.891340 6.464361 8.861670 2.529222 16 C 5.501211 4.152561 4.298464 12.859301 2.570149 17 C 5.440897 3.591818 4.417915 12.085272 2.544956 18 C 1.375836 5.982766 7.794062 6.859192 4.382545 19 C 6.832320 5.042350 4.745356 14.146966 3.860726 20 C 6.783245 4.579111 4.853191 13.434524 3.840059 21 C 6.065890 2.199277 1.324150 12.361914 3.507354 22 C 2.314976 6.420948 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986919 14.384486 4.326827 24 C 2.449016 6.709742 8.678901 5.391732 5.485049 25 C 6.431132 1.323528 1.353623 11.833920 4.039405 26 C 3.734807 7.910121 9.799646 4.832235 6.781903 27 C 2.828079 6.496593 8.632848 4.832435 5.530943 28 C 4.870237 8.772295 10.743629 3.509834 7.876983 29 C 4.212189 7.516847 9.686793 3.509829 6.824558 30 C 5.063536 8.599014 10.694575 2.592083 7.898123 31 C 6.457914 9.733753 11.846681 1.163544 9.214377 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999953 2.717626 4.209000 9.419706 2.165626 34 H 4.023503 3.298860 3.917513 11.049580 2.202773 35 H 2.764487 5.292403 7.051509 9.268923 2.819166 36 H 4.039540 5.460256 6.747599 11.021695 2.763188 37 H 3.252039 6.374521 7.830233 10.137594 3.497063 38 H 3.752554 1.945065 4.033507 9.615989 1.929756 39 H 5.199207 3.495495 4.751166 11.358107 2.709281 40 H 7.576730 5.867554 5.275042 15.005660 4.724238 41 H 7.518902 5.168299 5.456343 13.820845 4.711611 42 H 6.403633 3.227065 2.154215 12.974328 3.908379 43 H 3.358867 7.255830 8.682851 7.738116 5.766218 44 H 7.142468 2.102567 2.149697 12.020945 4.873413 45 H 4.093908 8.330802 10.071941 5.636192 7.082134 46 H 2.452414 5.729140 7.918402 5.653347 4.739136 47 H 5.836997 9.733491 11.646469 3.491131 8.862297 48 H 4.845975 7.645754 9.864973 3.491060 7.149318 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404541 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528350 6.982783 5.318053 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680759 8.288421 6.583144 4.722122 27 C 5.200804 5.764118 6.971622 5.365786 4.115870 28 C 7.344291 7.807692 9.382831 7.655804 5.970289 29 C 6.562422 7.036326 8.237087 6.632497 5.501385 30 C 7.522430 7.965398 9.363139 7.679905 6.298551 31 C 8.895587 9.288163 10.656923 8.982967 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618101 34 H 2.745509 1.088790 2.860911 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746290 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711730 6.238516 5.568645 43 H 4.949647 5.364379 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867386 8.570084 6.883495 4.849144 46 H 4.547179 5.149557 6.111818 4.615963 3.709171 47 H 8.285590 8.719482 10.374908 8.627783 6.868244 48 H 7.027730 7.464078 8.476808 6.967872 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751772 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090197 6.840837 4.147682 4.709696 22 C 6.648724 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080352 7.279763 5.198593 4.728402 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053813 7.461036 2.478592 9.350842 8.835711 28 C 10.293229 10.057262 3.777470 11.649731 11.440155 29 C 9.370134 8.619753 3.758572 10.646892 9.980085 30 C 10.414481 9.856385 4.267149 11.731816 11.230966 31 C 11.754083 11.065235 5.695662 13.054477 12.426879 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613346 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188934 5.155748 35 H 4.550471 3.809570 4.075327 5.572141 4.968433 36 H 3.361564 2.986911 5.339843 4.148437 3.837468 37 H 4.552375 4.617141 4.323428 5.521534 5.573073 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590968 7.110535 3.981131 5.089862 43 H 7.567557 8.279115 2.219712 8.922196 9.548596 44 H 5.484120 4.605311 7.995025 5.958821 5.139723 45 H 9.245921 9.484272 2.740925 10.618172 10.833801 46 H 7.275058 6.488342 2.666108 8.525869 7.851136 47 H 11.234538 11.094395 4.655269 12.600879 12.476672 48 H 9.697472 8.689218 4.628207 10.915638 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860901 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229774 8.000701 0.000000 26 C 8.956959 3.029839 11.059242 1.403628 9.169881 27 C 7.984203 3.768229 9.670128 1.403630 7.769370 28 C 10.004148 4.411477 12.148411 2.425153 10.005268 29 C 9.140166 4.951301 10.892671 2.426028 8.733982 30 C 10.089573 5.212500 12.076067 2.799649 9.809674 31 C 11.324992 6.617337 13.335413 4.228188 10.895635 32 H 4.797987 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632136 3.889984 34 H 2.645731 4.498242 5.139478 5.982692 4.132621 35 H 6.304940 4.871673 5.719042 4.864291 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697686 5.948856 5.370267 7.496910 38 H 3.670967 5.579707 5.075817 5.536903 3.128997 39 H 4.553988 7.206644 3.374994 7.310130 4.102679 40 H 4.638242 8.531011 2.164101 9.965668 5.933373 41 H 5.519551 9.390195 2.146743 9.746187 5.203550 42 H 1.080768 6.923087 4.803486 8.248576 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478625 5.778384 8.579164 1.081218 45 H 9.135713 2.738510 11.322701 2.164574 9.573113 46 H 7.326318 4.029115 8.748942 2.148171 7.002295 47 H 10.886902 5.076504 13.148641 3.409850 10.947486 48 H 9.442644 5.892871 11.027641 3.411086 8.807681 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732452 4.912448 6.826555 6.151757 7.009386 34 H 7.025616 6.429304 8.245547 7.742219 8.564281 35 H 6.188029 4.660935 7.125907 5.841585 6.979957 36 H 7.661229 6.340450 8.715633 7.574505 8.680478 37 H 6.510339 5.573589 7.606839 6.817850 7.743620 38 H 6.875140 5.164573 7.722429 6.240676 7.449118 39 H 8.704197 6.881847 9.575605 7.946615 9.241725 40 H 11.150182 10.190964 12.375728 11.515061 12.545951 41 H 11.133135 9.364072 12.047987 10.426529 11.729435 42 H 9.279983 8.532219 10.409084 9.746112 10.623553 43 H 2.927462 4.311189 4.259347 5.312268 5.292576 44 H 9.751021 8.197481 10.478125 9.043620 10.156577 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324306 3.300743 0.000000 34 H 9.927258 2.577937 1.778457 0.000000 35 H 8.219194 3.061658 4.289980 4.727908 0.000000 36 H 9.955384 2.501116 4.743215 4.519874 1.775655 37 H 9.049454 2.483797 4.906069 4.855773 1.774296 38 H 8.614362 4.033245 2.566968 3.473979 3.487209 39 H 10.381477 4.310802 4.507702 4.621125 3.491363 40 H 13.895608 4.521078 6.125969 4.662367 6.452100 41 H 12.859539 5.808992 6.569867 6.159165 5.525980 42 H 11.906782 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590864 5.263722 5.934396 44 H 11.148228 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842581 5.943784 7.048331 6.647915 46 H 4.597579 5.563236 4.414511 5.917168 3.817543 47 H 2.673750 8.957177 7.721308 9.091382 8.142045 48 H 2.673390 8.041720 6.638583 8.268454 6.066471 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195812 7.016227 4.496618 5.224576 4.234972 43 H 6.849165 5.674818 6.556676 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459279 6.724884 45 H 7.970248 6.712400 7.409666 9.223320 11.207299 46 H 5.513801 4.974178 4.243841 5.854383 9.416665 47 H 9.700534 8.515491 8.757882 10.637968 13.290571 48 H 7.821996 7.237361 6.325766 7.910756 11.840338 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433086 7.587725 0.000000 44 H 5.408657 4.166922 9.274823 0.000000 45 H 11.589754 9.338260 2.281056 10.236618 0.000000 46 H 8.334829 7.936944 4.777701 7.401886 4.298911 47 H 13.105123 11.247253 4.716004 11.429506 2.459396 48 H 10.352025 10.137649 6.332123 8.997021 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355924202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813354999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2266 83. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001310 -0.000001738 -0.000001340 2 9 0.000000845 -0.000001216 0.000001021 3 9 -0.000000718 0.000000875 0.000002702 4 8 -0.000000554 0.000000783 0.000000602 5 7 0.000000227 -0.000000502 0.000002456 6 7 0.000000214 -0.000000152 -0.000001459 7 7 -0.000000124 0.000000163 0.000002687 8 7 0.000000263 -0.000000584 0.000004188 9 7 -0.000000853 0.000001238 -0.000003424 10 6 -0.000000116 0.000000040 0.000000556 11 6 0.000000116 -0.000000260 -0.000000652 12 6 0.000000498 -0.000000744 0.000001203 13 6 -0.000000290 0.000000228 0.000001196 14 6 -0.000000391 0.000000573 -0.000001271 15 6 0.000000471 -0.000000612 -0.000001134 16 6 0.000000281 -0.000000341 0.000001225 17 6 -0.000000728 0.000001111 0.000001628 18 6 0.000000517 -0.000000692 -0.000001857 19 6 0.000000162 -0.000000186 0.000001919 20 6 -0.000000976 0.000001356 0.000001987 21 6 0.000000634 -0.000000943 0.000003174 22 6 0.000001141 -0.000001576 -0.000001941 23 6 -0.000000555 0.000000654 0.000002291 24 6 0.000000260 -0.000000289 -0.000002212 25 6 -0.000000224 0.000000272 0.000003686 26 6 0.000000545 -0.000000758 -0.000002836 27 6 -0.000000386 0.000000566 -0.000001894 28 6 0.000000322 -0.000000379 -0.000003101 29 6 -0.000000705 0.000000988 -0.000002280 30 6 -0.000000357 0.000000492 -0.000002835 31 6 -0.000000484 0.000000955 -0.000003227 32 1 0.000000555 -0.000000744 -0.000000576 33 1 0.000000582 -0.000000810 0.000000892 34 1 0.000000967 -0.000001349 0.000001113 35 1 -0.000000745 0.000001076 -0.000001321 36 1 -0.000000570 0.000000844 -0.000000885 37 1 -0.000000212 0.000000355 -0.000002095 38 1 -0.000000605 0.000000814 0.000001296 39 1 -0.000001199 0.000001622 0.000001346 40 1 0.000000456 -0.000000699 0.000002011 41 1 -0.000001492 0.000002014 0.000002280 42 1 0.000001069 -0.000001512 0.000003063 43 1 0.000001537 -0.000002127 -0.000002250 44 1 -0.000000595 0.000000735 0.000004256 45 1 0.000001091 -0.000001418 -0.000003084 46 1 -0.000000648 0.000000942 -0.000001462 47 1 0.000000607 -0.000000723 -0.000003620 48 1 -0.000001141 0.000001657 -0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004256 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000025 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -5.68D-11 DEPred=-2.79D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.22307006D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 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3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.409019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632346 2.627220 2 9 0 -3.562720 -1.019409 1.751018 3 9 0 -6.953498 -0.906471 -1.481411 4 8 0 -0.769918 0.276153 -1.203105 5 7 0 -2.139473 1.986225 0.764338 6 7 0 1.556502 -1.068159 0.257565 7 7 0 -1.855737 2.696826 -0.348909 8 7 0 -3.727054 3.486192 0.631629 9 7 0 8.614143 0.926798 -1.746324 10 6 0 -1.497961 -0.215949 -0.101458 11 6 0 -0.872966 -1.582239 0.305327 12 6 0 -1.382485 0.793797 1.068562 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802235 -2.535999 -0.888558 15 6 0 0.489484 -1.405518 0.914392 16 6 0 -3.934363 -0.804121 0.467454 17 6 0 -3.417747 -0.207605 -1.772132 18 6 0 2.656137 -0.963906 1.077844 19 6 0 -5.274462 -0.974731 0.158337 20 6 0 -4.752251 -0.367593 -2.134351 21 6 0 -3.261672 2.458878 1.325472 22 6 0 2.412126 -1.233162 2.402278 23 6 0 -5.660242 -0.748769 -1.156421 24 6 0 3.943317 -0.572075 0.491428 25 6 0 -2.836610 3.584770 -0.383106 26 6 0 5.139770 -0.644719 1.221766 27 6 0 3.983342 -0.109760 -0.833276 28 6 0 6.342748 -0.258759 0.652456 29 6 0 5.180924 0.277358 -1.414460 30 6 0 6.368274 0.205802 -0.671554 31 6 0 7.606051 0.602998 -1.263894 32 1 0 -1.530795 -2.008691 1.069478 33 1 0 -0.332074 1.063939 1.199514 34 1 0 -1.766376 0.383435 2.001137 35 1 0 -0.133943 -2.135031 -1.652029 36 1 0 -1.794036 -2.674781 -1.326895 37 1 0 -0.424275 -3.510955 -0.570056 38 1 0 -0.985782 1.225737 -1.277541 39 1 0 -2.686388 0.084295 -2.517591 40 1 0 -5.988678 -1.270809 0.917931 41 1 0 -5.088626 -0.201804 -3.152064 42 1 0 -3.687874 2.036006 2.224132 43 1 0 3.095439 -1.208780 3.239828 44 1 0 -2.900951 4.328228 -1.165516 45 1 0 5.137312 -1.016664 2.241313 46 1 0 3.057974 -0.056609 -1.396720 47 1 0 7.264295 -0.319295 1.222371 48 1 0 5.204663 0.636749 -2.438292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545406 4.266740 6.301803 0.000000 5 N 4.998328 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332843 8.687363 3.058261 4.821443 7 N 5.869578 4.597161 6.344563 2.787169 1.350844 8 N 7.094644 4.645480 5.845543 4.734475 2.188133 9 N 9.345175 12.817766 15.677452 9.422262 11.093515 10 C 3.815700 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593698 2.916656 6.358416 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423578 2.826795 14 C 3.952760 4.109463 6.390999 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982935 4.293932 16 C 5.235166 1.353516 3.594958 3.737843 3.331037 17 C 6.233377 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255432 9.944756 4.298642 5.639098 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115330 2.358433 4.140122 4.557354 21 C 5.884139 3.517130 5.730074 4.167353 1.340747 22 C 1.712500 6.014035 10.144194 5.040061 5.810710 23 C 7.506174 3.595281 1.342758 4.996791 4.854413 24 C 3.975696 7.624124 11.079011 5.079912 6.604522 25 C 7.016467 5.126421 6.190823 3.986297 2.087577 26 C 4.702662 8.726616 12.394467 6.453867 7.753610 27 C 4.966885 8.028019 10.984958 4.783218 6.665912 28 C 6.077046 9.995185 13.481954 7.370159 8.774995 29 C 6.285577 9.388992 12.192215 5.954593 7.826595 30 C 6.759460 10.295370 13.392633 7.158301 8.809849 31 C 8.183992 11.681753 14.639204 8.382564 10.049989 32 H 2.797390 2.360487 6.093245 3.311205 4.052524 33 H 3.241208 3.883500 7.410339 2.566105 2.075254 34 H 3.293684 2.292898 6.379516 3.357321 2.058593 35 H 4.400851 4.958009 6.931436 2.533733 5.181286 36 H 4.822379 3.916894 5.456267 3.126045 5.120309 37 H 3.893475 4.630877 7.088347 3.855179 5.911134 38 H 5.144974 4.566560 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368723 42 H 5.781108 3.094360 5.749220 4.832960 2.128620 43 H 2.449356 6.825211 11.106873 6.073356 6.613653 44 H 7.958074 6.127098 6.627594 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959221 8.009394 46 H 4.893490 7.393837 10.047836 3.847203 5.988054 47 H 6.780615 10.862500 14.484504 8.413446 9.693094 48 H 7.109494 9.856987 12.293007 6.111574 8.124916 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985557 2.255301 0.000000 9 N 7.603008 10.710003 12.826157 0.000000 10 C 3.191380 2.945080 4.383163 10.308546 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572428 2.419651 3.596791 10.386234 1.549796 13 C 4.631541 3.311428 4.125997 11.733798 1.531782 14 C 3.005294 5.365030 6.865298 10.069504 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298456 12.859312 2.570148 17 C 5.440899 3.591818 4.417903 12.085277 2.544956 18 C 1.375836 5.982774 7.794075 6.859193 4.382548 19 C 6.832323 5.042351 4.745346 14.146975 3.860725 20 C 6.783245 4.579111 4.853178 13.434527 3.840059 21 C 6.065906 2.199278 1.324150 12.361965 3.507350 22 C 2.314976 6.420941 7.943364 7.767970 4.753125 23 C 7.360894 5.196004 4.986907 14.384492 4.326827 24 C 2.449015 6.709762 8.678927 5.391732 5.485056 25 C 6.431146 1.323528 1.353623 11.833973 4.039402 26 C 3.734808 7.910124 9.799656 4.832235 6.781905 27 C 2.828077 6.496644 8.632904 4.832435 5.530960 28 C 4.870238 8.772307 10.743649 3.509834 7.876988 29 C 4.212187 7.516902 9.686855 3.509830 6.824575 30 C 5.063535 8.599050 10.694619 2.592084 7.898135 31 C 6.457914 9.733794 11.846733 1.163544 9.214390 32 H 3.327943 4.925373 5.933718 10.930033 2.141516 33 H 2.999972 2.717624 4.209001 9.419744 2.165626 34 H 4.023517 3.298860 3.917513 11.049611 2.202774 35 H 2.764483 5.292403 7.051502 9.268911 2.819165 36 H 4.039536 5.460259 6.747590 11.021683 2.763189 37 H 3.252028 6.374522 7.830228 10.137568 3.497063 38 H 3.752562 1.945066 4.033505 9.616012 1.929756 39 H 5.199208 3.495494 4.751155 11.358111 2.709281 40 H 7.576733 5.867556 5.275033 15.005670 4.724237 41 H 7.518901 5.168299 5.456330 13.820845 4.711611 42 H 6.403648 3.227065 2.154215 12.974378 3.908374 43 H 3.358867 7.255821 8.682849 7.738120 5.766214 44 H 7.142481 2.102567 2.149698 12.021000 4.873412 45 H 4.093911 8.330786 10.071931 5.636192 7.082130 46 H 2.452409 5.729212 7.918475 5.653347 4.739160 47 H 5.836999 9.733494 11.646479 3.491130 8.862299 48 H 4.845972 7.645828 9.865055 3.491061 7.149340 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486854 17 C 3.561090 3.635194 1.395888 3.611513 4.890692 18 C 3.665200 4.404552 5.861331 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851223 5.829260 20 C 4.740912 4.791952 2.440275 4.675105 6.152066 21 C 4.803877 2.523854 3.402187 5.991624 5.401270 22 C 3.912913 4.504046 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528368 6.982788 5.318046 3.578056 25 C 5.570262 3.465740 4.006572 6.469774 6.135909 26 C 6.154007 6.680764 8.288423 6.583147 4.722123 27 C 5.200802 5.764157 6.971633 5.365765 4.115869 28 C 7.344292 7.807704 9.382834 7.655803 5.970290 29 C 6.562420 7.036366 8.237099 6.632476 5.501384 30 C 7.522429 7.965426 9.363146 7.679893 6.298551 31 C 8.895586 9.288194 10.656932 8.982954 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745510 1.088790 2.860913 4.219360 3.077382 35 H 2.164019 4.187899 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615207 4.907567 40 H 5.161664 5.049980 3.426969 5.635893 6.479563 41 H 5.624140 5.704418 3.426537 5.380063 7.007162 42 H 4.969629 2.862384 3.711720 6.238508 5.568647 43 H 4.949647 5.364375 7.153398 5.830690 3.498193 44 H 6.419479 4.448488 4.798620 7.183239 6.978317 45 H 6.339666 6.867378 8.570082 6.883509 4.849147 46 H 4.547175 5.149610 6.111833 4.615930 3.709169 47 H 8.285592 8.719487 10.374909 8.627787 6.868246 48 H 7.027726 7.464129 8.476823 6.967843 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440331 4.090188 6.840850 4.147674 4.709686 22 C 6.648725 7.243265 1.373378 8.011597 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709851 1.467735 9.232579 9.085671 25 C 4.603355 4.080345 7.279773 5.198589 4.728395 26 C 9.106826 9.076651 2.508191 10.473586 10.449516 27 C 8.053825 7.461042 2.478592 9.350850 8.835715 28 C 10.293234 10.057262 3.777471 11.649735 11.440155 29 C 9.370147 8.619760 3.758572 10.646901 9.980088 30 C 10.414491 9.856388 4.267150 11.731823 11.230967 31 C 11.754094 11.065239 5.695663 13.054485 12.426881 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468655 3.613359 5.446781 5.718558 34 H 2.909062 4.160999 4.714491 4.188936 5.155750 35 H 4.550464 3.809563 4.075327 5.572132 4.968424 36 H 3.361556 2.986911 5.339842 4.148428 3.837465 37 H 4.552372 4.617141 4.323422 5.521531 5.573071 38 H 3.982394 2.865928 4.858596 5.029571 4.178410 39 H 3.355177 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348582 4.590957 7.110550 3.981119 5.089850 43 H 7.567558 8.279111 2.219712 8.922197 9.548593 44 H 5.484117 4.605305 7.995034 5.958818 5.139717 45 H 9.245921 9.484269 2.740926 10.618172 10.833798 46 H 7.275073 6.488351 2.666107 8.525880 7.851141 47 H 11.234541 11.094393 4.655270 12.600881 12.476670 48 H 9.697488 8.689227 4.628207 10.915650 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711893 8.835276 0.000000 24 C 7.860926 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229768 8.000723 0.000000 26 C 8.956969 3.029838 11.059243 1.403628 9.169887 27 C 7.984254 3.768231 9.670133 1.403630 7.769424 28 C 10.004168 4.411477 12.148412 2.425153 10.005284 29 C 9.140223 4.951303 10.892676 2.426029 8.734043 30 C 10.089614 5.212501 12.076071 2.799649 9.809715 31 C 11.325039 6.617338 13.335418 4.228188 10.895684 32 H 4.797983 4.233725 4.857403 5.688928 5.924691 33 H 3.247193 3.775440 6.101288 4.632159 3.889984 34 H 2.645731 4.498242 5.139480 5.982710 4.132621 35 H 6.304934 4.871677 5.719032 4.864287 6.452185 36 H 5.961834 5.803172 4.322746 6.375334 6.415581 37 H 6.876246 4.697689 5.948853 5.370254 7.496908 38 H 3.670966 5.579698 5.075818 5.536912 3.128996 39 H 4.553979 7.206639 3.374994 7.310130 4.102672 40 H 4.638235 8.531014 2.164101 9.965673 5.933370 41 H 5.519540 9.390192 2.146743 9.746186 5.203542 42 H 1.080768 6.923091 4.803473 8.248601 3.149764 43 H 7.584809 1.081203 9.808189 2.945843 8.443517 44 H 3.135220 8.478619 5.778380 8.579185 1.081219 45 H 9.135704 2.738507 11.322701 2.164575 9.573098 46 H 7.326385 4.029117 8.748950 2.148171 7.002369 47 H 10.886912 5.076503 13.148642 3.409850 10.947492 48 H 9.442717 5.892873 11.027648 3.411086 8.807763 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732459 4.912497 6.826570 6.151806 7.009419 34 H 7.025623 6.429339 8.245559 7.742256 8.564307 35 H 6.188034 4.660913 7.125908 5.841563 6.979946 36 H 7.661233 6.340433 8.715632 7.574487 8.680468 37 H 6.510340 5.573554 7.606833 6.817814 7.743598 38 H 6.875138 5.164602 7.722433 6.240707 7.449136 39 H 8.704194 6.881851 9.575604 7.946620 9.241727 40 H 11.150186 10.190973 12.375733 11.515071 12.545959 41 H 11.133133 9.364073 12.047985 10.426530 11.729435 42 H 9.279995 8.532269 10.409106 9.746167 10.623594 43 H 2.927461 4.311194 4.259348 5.312273 5.292579 44 H 9.751025 8.197536 10.478141 9.043684 10.156619 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324343 3.300742 0.000000 34 H 9.927288 2.577937 1.778456 0.000000 35 H 8.219182 3.061659 4.289984 4.727910 0.000000 36 H 9.955373 2.501115 4.743217 4.519873 1.775655 37 H 9.049429 2.483798 4.906072 4.855774 1.774296 38 H 8.614382 4.033245 2.566967 3.473979 3.487209 39 H 10.381480 4.310806 4.507701 4.621126 3.491358 40 H 13.895617 4.521079 6.125970 4.662369 6.452092 41 H 12.859539 5.808995 6.569865 6.159167 5.525971 42 H 11.906829 4.727134 3.640899 2.544183 6.712123 43 H 6.626588 5.172264 4.590858 5.263721 5.934400 44 H 11.148278 6.857774 4.779966 5.184239 7.047463 45 H 4.583062 6.842585 5.943773 7.048325 6.647931 46 H 4.597579 5.563232 4.414576 5.917214 3.817506 47 H 2.673750 8.957179 7.721314 9.091388 8.142052 48 H 2.673390 8.041716 6.638643 8.268500 6.066440 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672887 2.394301 0.000000 40 H 4.960383 6.180205 6.006814 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501031 4.303223 42 H 6.195800 7.016220 4.496616 5.224566 4.234961 43 H 6.849167 5.674822 6.556665 8.261322 9.376366 44 H 7.091787 8.242650 3.647721 4.459273 6.724881 45 H 7.970260 6.712416 7.409655 9.223316 11.207300 46 H 5.513773 4.974127 4.243887 5.854391 9.416676 47 H 9.700538 8.515492 8.757880 10.637965 13.290574 48 H 7.821971 7.237313 6.325809 7.910764 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989440 0.000000 43 H 10.433082 7.587727 0.000000 44 H 5.408650 4.166922 9.274815 0.000000 45 H 11.589751 9.338254 2.281049 10.236602 0.000000 46 H 8.334831 7.937006 4.777706 7.401961 4.298911 47 H 13.105120 11.247265 4.716002 11.429510 2.459395 48 H 10.352026 10.137718 6.332128 8.997108 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353086534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810517071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2483 1003. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001181 -0.000001771 -0.000001575 2 9 0.000000810 -0.000001226 0.000001020 3 9 -0.000000693 0.000000871 0.000002733 4 8 -0.000000544 0.000000731 0.000000452 5 7 0.000000469 -0.000000671 0.000002271 6 7 0.000000170 -0.000000124 -0.000001342 7 7 -0.000000254 0.000000198 0.000002712 8 7 0.000000331 -0.000000294 0.000003909 9 7 -0.000000844 0.000001258 -0.000003442 10 6 0.000000065 -0.000000053 0.000000739 11 6 0.000000197 -0.000000075 -0.000000583 12 6 0.000000572 -0.000000677 0.000001212 13 6 -0.000000127 0.000000314 0.000000969 14 6 -0.000000368 0.000000470 -0.000001286 15 6 0.000000457 -0.000000651 -0.000000989 16 6 0.000000169 -0.000000440 0.000001643 17 6 -0.000000922 0.000001116 0.000001389 18 6 0.000000416 -0.000000767 -0.000001933 19 6 0.000000050 -0.000000185 0.000001862 20 6 -0.000001082 0.000001307 0.000002103 21 6 0.000000695 -0.000000996 0.000003207 22 6 0.000001229 -0.000001557 -0.000001884 23 6 -0.000000392 0.000000751 0.000002074 24 6 0.000000290 -0.000000276 -0.000002211 25 6 -0.000000374 0.000000197 0.000003897 26 6 0.000000726 -0.000000746 -0.000002852 27 6 -0.000000386 0.000000646 -0.000002050 28 6 0.000000261 -0.000000393 -0.000003130 29 6 -0.000000619 0.000000970 -0.000002155 30 6 -0.000000276 0.000000542 -0.000002915 31 6 -0.000000704 0.000000879 -0.000003109 32 1 0.000000550 -0.000000735 -0.000000570 33 1 0.000000535 -0.000000800 0.000000905 34 1 0.000000910 -0.000001412 0.000001103 35 1 -0.000000729 0.000001101 -0.000001327 36 1 -0.000000595 0.000000843 -0.000000897 37 1 -0.000000229 0.000000375 -0.000002097 38 1 -0.000000621 0.000000852 0.000001328 39 1 -0.000001151 0.000001611 0.000001389 40 1 0.000000463 -0.000000700 0.000002045 41 1 -0.000001473 0.000002005 0.000002322 42 1 0.000000972 -0.000001520 0.000003189 43 1 0.000001601 -0.000002100 -0.000002237 44 1 -0.000000586 0.000000698 0.000004276 45 1 0.000001072 -0.000001461 -0.000003060 46 1 -0.000000633 0.000000958 -0.000001456 47 1 0.000000588 -0.000000744 -0.000003620 48 1 -0.000001172 0.000001683 -0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000042 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.77D-11 DEPred=-5.41D-12 R=-6.98D+00 Trust test=-6.98D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.54210103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00001 0.00001 3.00623 D9 0.01309 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 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0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96803 0.00000 0.00000 0.00003 0.00003 -2.96800 D90 0.17558 0.00000 0.00000 0.00003 0.00003 0.17561 D91 0.18807 0.00000 0.00000 0.00004 0.00004 0.18811 D92 -2.95150 0.00000 0.00000 0.00004 0.00004 -2.95146 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.486519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632390 2.627216 2 9 0 -3.562714 -1.019387 1.751031 3 9 0 -6.953512 -0.906455 -1.481378 4 8 0 -0.769920 0.276117 -1.203128 5 7 0 -2.139444 1.986225 0.764306 6 7 0 1.556493 -1.068167 0.257568 7 7 0 -1.855712 2.696808 -0.348954 8 7 0 -3.726999 3.486220 0.631603 9 7 0 8.614118 0.926879 -1.746295 10 6 0 -1.497959 -0.215966 -0.101469 11 6 0 -0.872973 -1.582255 0.305329 12 6 0 -1.382467 0.793792 1.068538 13 6 0 -2.971775 -0.418666 -0.466350 14 6 0 -0.802247 -2.536028 -0.888547 15 6 0 0.489479 -1.405538 0.914393 16 6 0 -3.934363 -0.804110 0.467466 17 6 0 -3.417756 -0.207626 -1.772131 18 6 0 2.656130 -0.963923 1.077845 19 6 0 -5.274466 -0.974710 0.158360 20 6 0 -4.752264 -0.367607 -2.134340 21 6 0 -3.261625 2.458906 1.325451 22 6 0 2.412124 -1.233199 2.402276 23 6 0 -5.660252 -0.748761 -1.156399 24 6 0 3.943307 -0.572075 0.491433 25 6 0 -2.836569 3.584769 -0.383147 26 6 0 5.139767 -0.644765 1.221754 27 6 0 3.983320 -0.109696 -0.833250 28 6 0 6.342741 -0.258785 0.652451 29 6 0 5.180899 0.277442 -1.414427 30 6 0 6.368256 0.205842 -0.671536 31 6 0 7.606029 0.603060 -1.263870 32 1 0 -1.530805 -2.008696 1.069483 33 1 0 -0.332053 1.063925 1.199484 34 1 0 -1.766359 0.383443 2.001118 35 1 0 -0.133949 -2.135073 -1.652019 36 1 0 -1.794048 -2.674805 -1.326887 37 1 0 -0.424298 -3.510985 -0.570034 38 1 0 -0.985776 1.225702 -1.277573 39 1 0 -2.686399 0.084257 -2.517598 40 1 0 -5.988679 -1.270773 0.917962 41 1 0 -5.088645 -0.201827 -3.152053 42 1 0 -3.687822 2.036054 2.224124 43 1 0 3.095440 -1.208823 3.239823 44 1 0 -2.900908 4.328218 -1.165565 45 1 0 5.137317 -1.016764 2.241282 46 1 0 3.057947 -0.056511 -1.396681 47 1 0 7.264295 -0.319356 1.222353 48 1 0 5.204630 0.636885 -2.438241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545426 4.266742 6.301802 0.000000 5 N 4.998353 3.468865 6.048632 2.944633 0.000000 6 N 2.562168 5.332832 8.687363 3.058256 4.821415 7 N 5.869606 4.597162 6.344561 2.787168 1.350844 8 N 7.094667 4.645493 5.845569 4.734482 2.188134 9 N 9.345172 12.817741 15.677448 9.422244 11.093440 10 C 3.815714 2.887985 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593721 2.916657 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109471 6.391010 2.829870 4.997078 15 C 1.749150 4.155640 7.834980 2.982942 4.293928 16 C 5.235167 1.353516 3.594958 3.737844 3.331039 17 C 6.233384 3.618375 3.615863 2.751147 3.588952 18 C 2.536710 6.255420 9.944755 4.298646 5.639079 19 C 6.554956 2.338522 2.347892 4.869205 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557357 21 C 5.884160 3.517143 5.730094 4.167359 1.340747 22 C 1.712500 6.014028 10.144193 5.040077 5.810714 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624108 11.079009 5.079908 6.604484 25 C 7.016493 5.126427 6.190834 3.986300 2.087577 26 C 4.702662 8.726606 12.394466 6.453873 7.753597 27 C 4.966883 8.027994 10.984953 4.783195 6.665831 28 C 6.077045 9.995171 13.481953 7.370159 8.774967 29 C 6.285575 9.388964 12.192211 5.954569 7.826508 30 C 6.759459 10.295348 13.392630 7.158287 8.809787 31 C 8.183989 11.681729 14.639200 8.382547 10.049920 32 H 2.797387 2.360487 6.093241 3.311205 4.052526 33 H 3.241237 3.883499 7.410340 2.566109 2.075254 34 H 3.293704 2.292895 6.379512 3.357322 2.058593 35 H 4.400838 4.958017 6.931455 2.533732 5.181287 36 H 4.822370 3.916907 5.456280 3.126035 5.120311 37 H 3.893453 4.630881 7.088354 3.855178 5.911134 38 H 5.144998 4.566561 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832432 40 H 6.973150 2.577306 2.611601 5.841861 5.044627 41 H 8.347288 5.199720 2.601035 4.762155 5.368727 42 H 5.781126 3.094380 5.749247 4.832969 2.128620 43 H 2.449357 6.825204 11.106872 6.073374 6.613661 44 H 7.958101 6.127104 6.627604 4.578433 3.128764 45 H 4.435178 8.713834 12.651423 6.959234 8.009409 46 H 4.893489 7.393806 10.047829 3.847163 5.987946 47 H 6.780615 10.862489 14.484504 8.413450 9.693080 48 H 7.109492 9.856955 12.293001 6.111538 8.124804 6 7 8 9 10 6 N 0.000000 7 N 5.117230 0.000000 8 N 6.985531 2.255300 0.000000 9 N 7.603008 10.709927 12.826059 0.000000 10 C 3.191369 2.945078 4.383172 10.308523 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572402 2.419652 3.596792 10.386179 1.549796 13 C 4.631535 3.311427 4.126015 11.733782 1.531782 14 C 3.005304 5.365027 6.865311 10.069527 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152560 4.298474 12.859294 2.570149 17 C 5.440898 3.591817 4.417926 12.085270 2.544956 18 C 1.375835 5.982760 7.794052 6.859192 4.382543 19 C 6.832318 5.042350 4.745368 14.146961 3.860726 20 C 6.783246 4.579111 4.853204 13.434524 3.840060 21 C 6.065879 2.199277 1.324150 12.361876 3.507358 22 C 2.314976 6.420953 7.943364 7.767967 4.753130 23 C 7.360892 5.196002 4.986932 14.384484 4.326827 24 C 2.449016 6.709729 8.678882 5.391731 5.485045 25 C 6.431122 1.323528 1.353623 11.833883 4.039407 26 C 3.734806 7.910117 9.799635 4.832235 6.781902 27 C 2.828080 6.496561 8.632811 4.832434 5.530933 28 C 4.870236 8.772284 10.743611 3.509834 7.876980 29 C 4.212190 7.516811 9.686750 3.509829 6.824547 30 C 5.063536 8.598989 10.694542 2.592083 7.898116 31 C 6.457914 9.733724 11.846643 1.163544 9.214368 32 H 3.327944 4.925372 5.933727 10.930034 2.141515 33 H 2.999938 2.717628 4.208998 9.419679 2.165626 34 H 4.023492 3.298860 3.917513 11.049558 2.202772 35 H 2.764490 5.292402 7.051516 9.268932 2.819167 36 H 4.039543 5.460254 6.747608 11.021703 2.763187 37 H 3.252048 6.374520 7.830239 10.137612 3.497063 38 H 3.752550 1.945064 4.033509 9.615974 1.929756 39 H 5.199207 3.495494 4.751175 11.358107 2.709281 40 H 7.576727 5.867554 5.275053 15.005653 4.724238 41 H 7.518904 5.168298 5.456356 13.820847 4.711612 42 H 6.403622 3.227065 2.154214 12.974290 3.908385 43 H 3.358867 7.255837 8.682852 7.738114 5.766222 44 H 7.142458 2.102567 2.149697 12.020905 4.873415 45 H 4.093905 8.330809 10.071942 5.636192 7.082136 46 H 2.452417 5.729096 7.918357 5.653346 4.739122 47 H 5.836996 9.733487 11.646456 3.491131 8.862296 48 H 4.845976 7.645706 9.864920 3.491059 7.149304 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561091 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740913 4.791952 2.440275 4.675113 6.152068 21 C 4.803883 2.523855 3.402202 5.991635 5.401266 22 C 3.912913 4.504050 6.154579 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183269 6.522172 24 C 4.924596 5.528337 6.982781 5.318057 3.578056 25 C 5.570265 3.465741 4.006581 6.469780 6.135909 26 C 6.154004 6.680753 8.288421 6.583143 4.722121 27 C 5.200805 5.764093 6.971616 5.365799 4.115871 28 C 7.344290 7.807682 9.382829 7.655806 5.970288 29 C 6.562423 7.036299 8.237081 6.632510 5.501386 30 C 7.522430 7.965378 9.363134 7.679913 6.298551 31 C 8.895587 9.288142 10.656918 8.982976 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618098 34 H 2.745507 1.088790 2.860910 4.219359 3.077374 35 H 2.164018 4.187897 3.522091 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746290 3.881243 2.131195 3.615208 4.907571 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624140 5.704419 3.426537 5.380070 7.007165 42 H 4.969639 2.862386 3.711741 6.238525 5.568643 43 H 4.949648 5.364382 7.153402 5.830684 3.498193 44 H 6.419481 4.448489 4.798628 7.183244 6.978317 45 H 6.339659 6.867388 8.570085 6.883488 4.849142 46 H 4.547182 5.149524 6.111809 4.615983 3.709173 47 H 8.285588 8.719475 10.374907 8.627782 6.868243 48 H 7.027732 7.464045 8.476799 6.967890 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440347 4.090206 6.840826 4.147692 4.709706 22 C 6.648722 7.243271 1.373378 8.011594 8.524001 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881123 7.709850 1.467735 9.232571 9.085672 25 C 4.603364 4.080358 7.279756 5.198598 4.728408 26 C 9.106820 9.076653 2.508191 10.473581 10.449519 27 C 8.053806 7.461034 2.478592 9.350836 8.835711 28 C 10.293225 10.057263 3.777470 11.649728 11.440157 29 C 9.370127 8.619751 3.758572 10.646886 9.980084 30 C 10.414475 9.856384 4.267149 11.731811 11.230966 31 C 11.754076 11.065233 5.695662 13.054472 12.426879 32 H 2.755095 3.857358 4.315326 3.989269 4.830679 33 H 4.123354 4.468658 3.613336 5.446780 5.718560 34 H 2.909058 4.160996 4.714471 4.188932 5.155746 35 H 4.550476 3.809576 4.075327 5.572148 4.968441 36 H 3.361570 2.986912 5.339844 4.148444 3.837471 37 H 4.552377 4.617143 4.323432 5.521537 5.573075 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348606 4.590979 7.110523 3.981146 5.089875 43 H 7.567555 8.279119 2.219712 8.922194 9.548598 44 H 5.484124 4.605316 7.995018 5.958826 5.139729 45 H 9.245919 9.484274 2.740924 10.618170 10.833802 46 H 7.275050 6.488338 2.666108 8.525863 7.851134 47 H 11.234535 11.094397 4.655269 12.600876 12.476674 48 H 9.697463 8.689214 4.628207 10.915632 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711913 8.835276 0.000000 24 C 7.860882 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229779 8.000685 0.000000 26 C 8.956947 3.029839 11.059242 1.403628 9.169875 27 C 7.984168 3.768228 9.670125 1.403630 7.769335 28 C 10.004130 4.411476 12.148410 2.425153 10.005254 29 C 9.140127 4.951300 10.892668 2.426028 8.733942 30 C 10.089542 5.212499 12.076066 2.799648 9.809644 31 C 11.324957 6.617335 13.335411 4.228187 10.895601 32 H 4.797992 4.233724 4.857399 5.688929 5.924695 33 H 3.247189 3.775446 6.101289 4.632119 3.889984 34 H 2.645731 4.498242 5.139475 5.982679 4.132621 35 H 6.304945 4.871670 5.719050 4.864294 6.452193 36 H 5.961851 5.803168 4.322759 6.375342 6.415588 37 H 6.876255 4.697683 5.948859 5.370276 7.496913 38 H 3.670969 5.579714 5.075817 5.536898 3.128998 39 H 4.553995 7.206648 3.374994 7.310132 4.102684 40 H 4.638252 8.531008 2.164101 9.965663 5.933378 41 H 5.519560 9.390198 2.146743 9.746189 5.203556 42 H 1.080768 6.923083 4.803500 8.248556 3.149764 43 H 7.584809 1.081203 9.808189 2.945841 8.443528 44 H 3.135220 8.478629 5.778390 8.579148 1.081218 45 H 9.135713 2.738510 11.322701 2.164574 9.573118 46 H 7.326276 4.029114 8.748939 2.148172 7.002249 47 H 10.886889 5.076504 13.148641 3.409850 10.947478 48 H 9.442595 5.892869 11.027638 3.411086 8.807628 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134506 8.076437 7.512869 8.386327 33 H 5.732445 4.912416 6.826542 6.151724 7.009362 34 H 7.025610 6.429280 8.245536 7.742194 8.564262 35 H 6.188026 4.660948 7.125907 5.841599 6.979964 36 H 7.661228 6.340461 8.715634 7.574517 8.680485 37 H 6.510340 5.573611 7.606845 6.817874 7.743636 38 H 6.875141 5.164556 7.722426 6.240658 7.449106 39 H 8.704200 6.881846 9.575608 7.946614 9.241726 40 H 11.150179 10.190958 12.375724 11.515054 12.545945 41 H 11.133139 9.364074 12.047991 10.426532 11.729438 42 H 9.279970 8.532186 10.409065 9.746074 10.623522 43 H 2.927463 4.311187 4.259347 5.312266 5.292574 44 H 9.751015 8.197446 10.478112 9.043579 10.156547 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324281 3.300743 0.000000 34 H 9.927237 2.577937 1.778457 0.000000 35 H 8.219202 3.061658 4.289977 4.727907 0.000000 36 H 9.955391 2.501117 4.743214 4.519875 1.775655 37 H 9.049471 2.483796 4.906067 4.855772 1.774296 38 H 8.614348 4.033244 2.566970 3.473979 3.487209 39 H 10.381477 4.310800 4.507703 4.621124 3.491369 40 H 13.895601 4.521077 6.125969 4.662365 6.452107 41 H 12.859542 5.808990 6.569868 6.159164 5.525989 42 H 11.906748 4.727147 3.640894 2.544184 6.712138 43 H 6.626582 5.172264 4.590868 5.263724 5.934392 44 H 11.148192 6.857777 4.779967 5.184239 7.047470 45 H 4.583063 6.842579 5.943787 7.048333 6.647905 46 H 4.597578 5.563239 4.414470 5.917138 3.817566 47 H 2.673750 8.957176 7.721301 9.091376 8.142042 48 H 2.673390 8.041722 6.638543 8.268424 6.066491 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134726 4.672887 2.394300 0.000000 40 H 4.960401 6.180212 6.006813 4.954214 0.000000 41 H 4.505687 6.274829 4.731283 2.501032 4.303223 42 H 6.195825 7.016234 4.496621 5.224584 4.234987 43 H 6.849163 5.674814 6.556684 8.261332 9.376358 44 H 7.091791 8.242655 3.647723 4.459284 6.724888 45 H 7.970241 6.712391 7.409674 9.223324 11.207296 46 H 5.513818 4.974209 4.243814 5.854381 9.416658 47 H 9.700533 8.515492 8.757883 10.637972 13.290567 48 H 7.822013 7.237392 6.325740 7.910754 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989465 0.000000 43 H 10.433090 7.587721 0.000000 44 H 5.408664 4.166922 9.274829 0.000000 45 H 11.589757 9.338258 2.281060 10.236625 0.000000 46 H 8.334830 7.936904 4.777698 7.401839 4.298912 47 H 13.105127 11.247238 4.716004 11.429499 2.459396 48 H 10.352027 10.137604 6.332119 8.996965 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356382378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813813546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001376 -0.000001707 -0.000001222 2 9 0.000000918 -0.000001213 0.000001092 3 9 -0.000000623 0.000000895 0.000002718 4 8 -0.000000610 0.000000815 0.000000742 5 7 0.000000268 -0.000000369 0.000002368 6 7 0.000000054 -0.000000245 -0.000001481 7 7 -0.000000158 0.000000203 0.000002689 8 7 0.000000145 -0.000000669 0.000004317 9 7 -0.000000798 0.000001241 -0.000003433 10 6 -0.000000105 0.000000168 0.000000398 11 6 0.000000196 -0.000000440 -0.000000602 12 6 0.000000412 -0.000000818 0.000001215 13 6 -0.000000244 0.000000198 0.000001394 14 6 -0.000000386 0.000000699 -0.000001253 15 6 0.000000457 -0.000000555 -0.000001368 16 6 0.000000311 -0.000000301 0.000001052 17 6 -0.000000768 0.000001122 0.000001583 18 6 0.000000713 -0.000000582 -0.000001799 19 6 0.000000107 -0.000000186 0.000001868 20 6 -0.000000885 0.000001373 0.000001978 21 6 0.000000454 -0.000000858 0.000003237 22 6 0.000001089 -0.000001601 -0.000001990 23 6 -0.000000712 0.000000598 0.000002349 24 6 0.000000190 -0.000000310 -0.000002230 25 6 0.000000060 0.000000155 0.000003558 26 6 0.000000422 -0.000000777 -0.000002810 27 6 -0.000000376 0.000000506 -0.000001760 28 6 0.000000415 -0.000000325 -0.000003181 29 6 -0.000000719 0.000001015 -0.000002359 30 6 -0.000000353 0.000000465 -0.000002755 31 6 -0.000000473 0.000000966 -0.000003254 32 1 0.000000521 -0.000000752 -0.000000589 33 1 0.000000592 -0.000000837 0.000000867 34 1 0.000001005 -0.000001297 0.000001146 35 1 -0.000000773 0.000001044 -0.000001314 36 1 -0.000000583 0.000000838 -0.000000897 37 1 -0.000000201 0.000000335 -0.000002095 38 1 -0.000000597 0.000000774 0.000001284 39 1 -0.000001218 0.000001628 0.000001316 40 1 0.000000460 -0.000000693 0.000001997 41 1 -0.000001480 0.000002012 0.000002298 42 1 0.000001107 -0.000001569 0.000003069 43 1 0.000001513 -0.000002151 -0.000002225 44 1 -0.000000616 0.000000751 0.000004259 45 1 0.000001100 -0.000001407 -0.000003100 46 1 -0.000000677 0.000000940 -0.000001459 47 1 0.000000595 -0.000000722 -0.000003633 48 1 -0.000001124 0.000001644 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004317 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000050 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -4.09D-11 DEPred=-1.49D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.44017743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.953576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632337 2.627222 2 9 0 -3.562722 -1.019412 1.751017 3 9 0 -6.953495 -0.906474 -1.481419 4 8 0 -0.769917 0.276159 -1.203100 5 7 0 -2.139478 1.986225 0.764344 6 7 0 1.556503 -1.068158 0.257566 7 7 0 -1.855741 2.696829 -0.348901 8 7 0 -3.727065 3.486186 0.631631 9 7 0 8.614147 0.926784 -1.746331 10 6 0 -1.497961 -0.215946 -0.101455 11 6 0 -0.872965 -1.582236 0.305328 12 6 0 -1.382489 0.793798 1.068567 13 6 0 -2.971771 -0.418655 -0.466350 14 6 0 -0.802233 -2.535994 -0.888558 15 6 0 0.489486 -1.405514 0.914393 16 6 0 -3.934363 -0.804123 0.467451 17 6 0 -3.417745 -0.207601 -1.772132 18 6 0 2.656139 -0.963903 1.077844 19 6 0 -5.274461 -0.974734 0.158333 20 6 0 -4.752247 -0.367592 -2.134354 21 6 0 -3.261682 2.458873 1.325474 22 6 0 2.412127 -1.233155 2.402279 23 6 0 -5.660240 -0.748771 -1.156426 24 6 0 3.943318 -0.572075 0.491427 25 6 0 -2.836617 3.584770 -0.383100 26 6 0 5.139771 -0.644715 1.221766 27 6 0 3.983345 -0.109767 -0.833279 28 6 0 6.342750 -0.258759 0.652455 29 6 0 5.180927 0.277347 -1.414465 30 6 0 6.368277 0.205795 -0.671558 31 6 0 7.606055 0.602987 -1.263900 32 1 0 -1.530793 -2.008690 1.069478 33 1 0 -0.332079 1.063942 1.199521 34 1 0 -1.766380 0.383435 2.001141 35 1 0 -0.133942 -2.135024 -1.652029 36 1 0 -1.794034 -2.674778 -1.326895 37 1 0 -0.424271 -3.510950 -0.570057 38 1 0 -0.985782 1.225743 -1.277535 39 1 0 -2.686385 0.084300 -2.517590 40 1 0 -5.988678 -1.270815 0.917925 41 1 0 -5.088622 -0.201802 -3.152067 42 1 0 -3.687885 2.035997 2.224132 43 1 0 3.095440 -1.208771 3.239829 44 1 0 -2.900958 4.328229 -1.165508 45 1 0 5.137313 -1.016654 2.241315 46 1 0 3.057977 -0.056619 -1.396724 47 1 0 7.264297 -0.319292 1.222371 48 1 0 5.204667 0.636733 -2.438299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545402 4.266740 6.301803 0.000000 5 N 4.998324 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332845 8.687363 3.058261 4.821448 7 N 5.869573 4.597161 6.344563 2.787170 1.350844 8 N 7.094641 4.645476 5.845536 4.734474 2.188133 9 N 9.345175 12.817772 15.677452 9.422265 11.093528 10 C 3.815698 2.887983 5.669565 1.409198 2.451675 11 C 2.840250 3.105089 6.373536 2.395747 3.814271 12 C 3.593694 2.916656 6.358416 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826795 14 C 3.952762 4.109462 6.390997 2.829874 4.997077 15 C 1.749151 4.155647 7.834980 2.982934 4.293933 16 C 5.235167 1.353516 3.594958 3.737843 3.331036 17 C 6.233376 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255435 9.944756 4.298641 5.639103 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394579 4.115330 2.358433 4.140122 4.557353 21 C 5.884137 3.517127 5.730069 4.167351 1.340747 22 C 1.712500 6.014038 10.144195 5.040058 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624128 11.079011 5.079912 6.604529 25 C 7.016462 5.126419 6.190820 3.986296 2.087577 26 C 4.702662 8.726620 12.394467 6.453866 7.753615 27 C 4.966885 8.028024 10.984957 4.783221 6.665924 28 C 6.077046 9.995189 13.481953 7.370159 8.775002 29 C 6.285577 9.388996 12.192215 5.954596 7.826609 30 C 6.759461 10.295374 13.392633 7.158302 8.809860 31 C 8.183992 11.681758 14.639203 8.382566 10.050002 32 H 2.797391 2.360487 6.093246 3.311205 4.052524 33 H 3.241203 3.883500 7.410339 2.566104 2.075254 34 H 3.293682 2.292899 6.379517 3.357321 2.058593 35 H 4.400853 4.958007 6.931431 2.533733 5.181286 36 H 4.822381 3.916891 5.456263 3.126047 5.120309 37 H 3.893478 4.630877 7.088345 3.855179 5.911133 38 H 5.144969 4.566560 6.340466 0.976652 2.465485 39 H 6.427108 4.495236 4.501501 2.331854 3.832429 40 H 6.973155 2.577306 2.611602 5.841861 5.044624 41 H 8.347282 5.199720 2.601035 4.762156 5.368723 42 H 5.781107 3.094354 5.749213 4.832958 2.128620 43 H 2.449355 6.825213 11.106874 6.073352 6.613652 44 H 7.958069 6.127097 6.627592 4.578430 3.128764 45 H 4.435178 8.713840 12.651424 6.959219 8.009396 46 H 4.893490 7.393842 10.047835 3.847207 5.988069 47 H 6.780615 10.862503 14.484504 8.413445 9.693100 48 H 7.109495 9.856992 12.293006 6.111578 8.124932 6 7 8 9 10 6 N 0.000000 7 N 5.117259 0.000000 8 N 6.985562 2.255301 0.000000 9 N 7.603008 10.710016 12.826175 0.000000 10 C 3.191381 2.945080 4.383161 10.308550 0.000000 11 C 2.483722 4.438948 5.825913 10.025457 1.556548 12 C 3.572433 2.419651 3.596791 10.386245 1.549796 13 C 4.631542 3.311429 4.125993 11.733800 1.531782 14 C 3.005292 5.365030 6.865295 10.069500 2.546800 15 C 1.297597 4.891342 6.464363 8.861670 2.529222 16 C 5.501217 4.152562 4.298451 12.859316 2.570148 17 C 5.440898 3.591818 4.417898 12.085277 2.544956 18 C 1.375836 5.982777 7.794080 6.859193 4.382549 19 C 6.832324 5.042352 4.745341 14.146977 3.860725 20 C 6.783245 4.579112 4.853172 13.434526 3.840059 21 C 6.065911 2.199278 1.324149 12.361982 3.507348 22 C 2.314976 6.420939 7.943365 7.767970 4.753124 23 C 7.360894 5.196005 4.986901 14.384492 4.326827 24 C 2.449015 6.709767 8.678936 5.391733 5.485058 25 C 6.431151 1.323528 1.353623 11.833989 4.039402 26 C 3.734808 7.910127 9.799663 4.832235 6.781906 27 C 2.828076 6.496655 8.632918 4.832436 5.530964 28 C 4.870238 8.772313 10.743659 3.509834 7.876990 29 C 4.212187 7.516915 9.686871 3.509830 6.824579 30 C 5.063535 8.599060 10.694634 2.592084 7.898138 31 C 6.457914 9.733806 11.846750 1.163544 9.214393 32 H 3.327943 4.925373 5.933716 10.930032 2.141516 33 H 2.999979 2.717623 4.209002 9.419756 2.165626 34 H 4.023522 3.298860 3.917513 11.049621 2.202774 35 H 2.764482 5.292404 7.051499 9.268907 2.819164 36 H 4.039535 5.460260 6.747586 11.021679 2.763189 37 H 3.252024 6.374523 7.830225 10.137560 3.497063 38 H 3.752563 1.945067 4.033504 9.616017 1.929756 39 H 5.199206 3.495495 4.751151 11.358109 2.709282 40 H 7.576734 5.867556 5.275028 15.005672 4.724237 41 H 7.518900 5.168299 5.456323 13.820842 4.711611 42 H 6.403653 3.227065 2.154215 12.974395 3.908371 43 H 3.358867 7.255818 8.682851 7.738121 5.766213 44 H 7.142485 2.102567 2.149698 12.021016 4.873411 45 H 4.093912 8.330786 10.071934 5.636191 7.082130 46 H 2.452409 5.729227 7.918490 5.653348 4.739165 47 H 5.836999 9.733498 11.646488 3.491130 8.862300 48 H 4.845971 7.645845 9.865074 3.491061 7.149345 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060765 0.000000 15 C 1.502818 2.892237 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827320 4.486855 17 C 3.561090 3.635194 1.395888 3.611512 4.890691 18 C 3.665200 4.404556 5.861331 4.277680 2.217233 19 C 4.445654 4.370776 2.449864 4.851220 5.829261 20 C 4.740911 4.791952 2.440275 4.675103 6.152065 21 C 4.803876 2.523854 3.402183 5.991621 5.401271 22 C 3.912913 4.504046 6.154576 4.781120 2.437224 23 C 5.074386 5.062535 2.795182 5.183257 6.522172 24 C 4.924596 5.528375 6.982789 5.318044 3.578056 25 C 5.570261 3.465740 4.006571 6.469773 6.135909 26 C 6.154007 6.680768 8.288423 6.583146 4.722123 27 C 5.200802 5.764167 6.971635 5.365761 4.115868 28 C 7.344292 7.807710 9.382835 7.655802 5.970290 29 C 6.562419 7.036377 8.237101 6.632471 5.501384 30 C 7.522429 7.965435 9.363148 7.679890 6.298551 31 C 8.895586 9.288204 10.656934 8.982950 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618106 34 H 2.745511 1.088790 2.860913 4.219361 3.077384 35 H 2.164019 4.187900 3.522077 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728871 39 H 3.746292 3.881243 2.131195 3.615206 4.907566 40 H 5.161664 5.049980 3.426969 5.635891 6.479565 41 H 5.624139 5.704418 3.426537 5.380061 7.007161 42 H 4.969627 2.862384 3.711715 6.238504 5.568648 43 H 4.949647 5.364374 7.153397 5.830690 3.498193 44 H 6.419479 4.448488 4.798619 7.183238 6.978317 45 H 6.339666 6.867379 8.570082 6.883510 4.849148 46 H 4.547174 5.149622 6.111835 4.615924 3.709168 47 H 8.285592 8.719492 10.374909 8.627786 6.868246 48 H 7.027726 7.464141 8.476826 6.967836 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440326 4.090184 6.840856 4.147669 4.709681 22 C 6.648727 7.243264 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709850 1.467735 9.232581 9.085670 25 C 4.603354 4.080343 7.279777 5.198587 4.728392 26 C 9.106828 9.076650 2.508191 10.473588 10.449515 27 C 8.053827 7.461042 2.478592 9.350852 8.835714 28 C 10.293236 10.057261 3.777471 11.649737 11.440154 29 C 9.370150 8.619759 3.758572 10.646903 9.980087 30 C 10.414493 9.856387 4.267150 11.731825 11.230966 31 C 11.754097 11.065239 5.695663 13.054487 12.426880 32 H 2.755098 3.857363 4.315327 3.989273 4.830684 33 H 4.123354 4.468655 3.613364 5.446781 5.718558 34 H 2.909063 4.160999 4.714496 4.188937 5.155750 35 H 4.550461 3.809559 4.075326 5.572129 4.968420 36 H 3.361553 2.986910 5.339841 4.148424 3.837463 37 H 4.552371 4.617140 4.323420 5.521530 5.573069 38 H 3.982394 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348576 4.590951 7.110556 3.981112 5.089843 43 H 7.567559 8.279110 2.219712 8.922199 9.548592 44 H 5.484115 4.605303 7.995036 5.958816 5.139715 45 H 9.245922 9.484268 2.740926 10.618174 10.833798 46 H 7.275076 6.488351 2.666107 8.525882 7.851140 47 H 11.234543 11.094392 4.655270 12.600883 12.476669 48 H 9.697491 8.689227 4.628206 10.915652 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711888 8.835277 0.000000 24 C 7.860935 2.536322 9.745511 0.000000 25 C 2.089868 7.649840 5.229766 8.000730 0.000000 26 C 8.956976 3.029838 11.059243 1.403627 9.169891 27 C 7.984268 3.768231 9.670133 1.403630 7.769437 28 C 10.004178 4.411477 12.148412 2.425153 10.005292 29 C 9.140238 4.951303 10.892676 2.426029 8.734058 30 C 10.089628 5.212501 12.076072 2.799649 9.809727 31 C 11.325054 6.617339 13.335418 4.228189 10.895698 32 H 4.797981 4.233725 4.857404 5.688928 5.924690 33 H 3.247194 3.775440 6.101288 4.632167 3.889984 34 H 2.645732 4.498244 5.139480 5.982716 4.132621 35 H 6.304932 4.871678 5.719028 4.864285 6.452183 36 H 5.961830 5.803172 4.322743 6.375333 6.415580 37 H 6.876243 4.697690 5.948851 5.370249 7.496907 38 H 3.670965 5.579695 5.075818 5.536913 3.128995 39 H 4.553976 7.206637 3.374994 7.310128 4.102670 40 H 4.638230 8.531017 2.164101 9.965676 5.933368 41 H 5.519535 9.390190 2.146743 9.746184 5.203540 42 H 1.080768 6.923094 4.803466 8.248611 3.149764 43 H 7.584811 1.081203 9.808190 2.945843 8.443515 44 H 3.135220 8.478618 5.778378 8.579192 1.081219 45 H 9.135708 2.738507 11.322701 2.164575 9.573099 46 H 7.326401 4.029117 8.748950 2.148171 7.002384 47 H 10.886921 5.076503 13.148642 3.409850 10.947498 48 H 9.442735 5.892874 11.027648 3.411087 8.807781 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134502 8.076438 7.512864 8.386325 33 H 5.732464 4.912510 6.826577 6.151819 7.009430 34 H 7.025628 6.429349 8.245566 7.742267 8.564316 35 H 6.188035 4.660909 7.125908 5.841558 6.979943 36 H 7.661232 6.340429 8.715631 7.574483 8.680466 37 H 6.510338 5.573546 7.606830 6.817805 7.743591 38 H 6.875138 5.164608 7.722434 6.240713 7.449140 39 H 8.704192 6.881850 9.575602 7.946619 9.241726 40 H 11.150188 10.190976 12.375736 11.515073 12.545962 41 H 11.133131 9.364071 12.047983 10.426527 11.729432 42 H 9.280004 8.532282 10.409117 9.746182 10.623608 43 H 2.927461 4.311194 4.259348 5.312274 5.292580 44 H 9.751029 8.197549 10.478148 9.043699 10.156631 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324355 3.300742 0.000000 34 H 9.927297 2.577936 1.778456 0.000000 35 H 8.219179 3.061659 4.289986 4.727910 0.000000 36 H 9.955369 2.501115 4.743218 4.519873 1.775655 37 H 9.049422 2.483798 4.906073 4.855775 1.774296 38 H 8.614387 4.033245 2.566966 3.473979 3.487209 39 H 10.381478 4.310807 4.507701 4.621127 3.491355 40 H 13.895620 4.521080 6.125970 4.662370 6.452088 41 H 12.859536 5.808996 6.569865 6.159167 5.525967 42 H 11.906845 4.727130 3.640900 2.544183 6.712119 43 H 6.626589 5.172265 4.590857 5.263722 5.934402 44 H 11.148292 6.857773 4.779965 5.184239 7.047462 45 H 4.583062 6.842586 5.943775 7.048327 6.647933 46 H 4.597579 5.563231 4.414592 5.917225 3.817498 47 H 2.673750 8.957179 7.721320 9.091394 8.142052 48 H 2.673390 8.041716 6.638659 8.268512 6.066433 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822041 0.000000 39 H 3.134734 4.672886 2.394301 0.000000 40 H 4.960379 6.180204 6.006814 4.954214 0.000000 41 H 4.505682 6.274823 4.731284 2.501031 4.303223 42 H 6.195794 7.016216 4.496615 5.224562 4.234954 43 H 6.849167 5.674824 6.556661 8.261319 9.376368 44 H 7.091786 8.242649 3.647721 4.459271 6.724880 45 H 7.970262 6.712417 7.409652 9.223314 11.207303 46 H 5.513768 4.974116 4.243895 5.854391 9.416678 47 H 9.700538 8.515490 8.757880 10.637963 13.290577 48 H 7.821965 7.237303 6.325817 7.910763 11.840352 41 42 43 44 45 41 H 0.000000 42 H 5.989434 0.000000 43 H 10.433081 7.587731 0.000000 44 H 5.408647 4.166922 9.274813 0.000000 45 H 11.589750 9.338260 2.281049 10.236602 0.000000 46 H 8.334829 7.937021 4.777706 7.401977 4.298911 47 H 13.105118 11.247276 4.716003 11.429515 2.459395 48 H 10.352024 10.137736 6.332129 8.997127 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352750620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810180983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1538 434. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001167 -0.000001795 -0.000001619 2 9 0.000000777 -0.000001217 0.000000952 3 9 -0.000000759 0.000000862 0.000002720 4 8 -0.000000518 0.000000744 0.000000404 5 7 0.000000457 -0.000000750 0.000002327 6 7 0.000000271 -0.000000064 -0.000001344 7 7 -0.000000234 0.000000165 0.000002716 8 7 0.000000417 -0.000000250 0.000003848 9 7 -0.000000864 0.000001266 -0.000003438 10 6 0.000000030 -0.000000118 0.000000798 11 6 0.000000142 0.000000020 -0.000000599 12 6 0.000000588 -0.000000652 0.000001194 13 6 -0.000000186 0.000000320 0.000000910 14 6 -0.000000372 0.000000409 -0.000001296 15 6 0.000000465 -0.000000684 -0.000000875 16 6 0.000000183 -0.000000456 0.000001703 17 6 -0.000000881 0.000001108 0.000001446 18 6 0.000000322 -0.000000832 -0.000001935 19 6 0.000000102 -0.000000181 0.000001903 20 6 -0.000001116 0.000001304 0.000002090 21 6 0.000000781 -0.000001015 0.000003160 22 6 0.000001253 -0.000001534 -0.000001887 23 6 -0.000000325 0.000000770 0.000002060 24 6 0.000000303 -0.000000273 -0.000002204 25 6 -0.000000547 0.000000254 0.000003953 26 6 0.000000787 -0.000000743 -0.000002860 27 6 -0.000000392 0.000000676 -0.000002108 28 6 0.000000222 -0.000000420 -0.000003099 29 6 -0.000000618 0.000000961 -0.000002122 30 6 -0.000000276 0.000000553 -0.000002942 31 6 -0.000000706 0.000000867 -0.000003100 32 1 0.000000563 -0.000000732 -0.000000568 33 1 0.000000539 -0.000000782 0.000000915 34 1 0.000000898 -0.000001436 0.000001092 35 1 -0.000000713 0.000001115 -0.000001334 36 1 -0.000000587 0.000000846 -0.000000891 37 1 -0.000000231 0.000000379 -0.000002095 38 1 -0.000000619 0.000000864 0.000001327 39 1 -0.000001145 0.000001608 0.000001397 40 1 0.000000457 -0.000000701 0.000002049 41 1 -0.000001481 0.000002005 0.000002308 42 1 0.000000964 -0.000001496 0.000003183 43 1 0.000001601 -0.000002089 -0.000002254 44 1 -0.000000572 0.000000683 0.000004284 45 1 0.000001066 -0.000001466 -0.000003055 46 1 -0.000000620 0.000000960 -0.000001453 47 1 0.000000590 -0.000000746 -0.000003615 48 1 -0.000001180 0.000001692 -0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004284 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000057 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 2.86D-11 DEPred=-1.95D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.19542174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96804 0.00000 0.00000 0.00005 0.00005 -2.96799 D90 0.17558 0.00000 0.00000 0.00005 0.00005 0.17563 D91 0.18806 0.00000 0.00000 0.00005 0.00005 0.18812 D92 -2.95151 0.00000 0.00000 0.00006 0.00006 -2.95145 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.253093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632407 2.627214 2 9 0 -3.562711 -1.019378 1.751035 3 9 0 -6.953518 -0.906449 -1.481364 4 8 0 -0.769921 0.276104 -1.203138 5 7 0 -2.139432 1.986224 0.764295 6 7 0 1.556490 -1.068171 0.257568 7 7 0 -1.855702 2.696801 -0.348970 8 7 0 -3.726978 3.486230 0.631595 9 7 0 8.614109 0.926910 -1.746283 10 6 0 -1.497958 -0.215972 -0.101474 11 6 0 -0.872976 -1.582261 0.305328 12 6 0 -1.382459 0.793789 1.068529 13 6 0 -2.971776 -0.418669 -0.466349 14 6 0 -0.802252 -2.536038 -0.888545 15 6 0 0.489476 -1.405547 0.914392 16 6 0 -3.934363 -0.804106 0.467471 17 6 0 -3.417761 -0.207634 -1.772130 18 6 0 2.656127 -0.963930 1.077845 19 6 0 -5.274467 -0.974702 0.158370 20 6 0 -4.752270 -0.367611 -2.134335 21 6 0 -3.261606 2.458916 1.325445 22 6 0 2.412122 -1.233213 2.402275 23 6 0 -5.660256 -0.748758 -1.156389 24 6 0 3.943303 -0.572076 0.491434 25 6 0 -2.836554 3.584769 -0.383161 26 6 0 5.139765 -0.644780 1.221751 27 6 0 3.983313 -0.109676 -0.833241 28 6 0 6.342738 -0.258792 0.652451 29 6 0 5.180890 0.277471 -1.414415 30 6 0 6.368249 0.205857 -0.671529 31 6 0 7.606021 0.603084 -1.263860 32 1 0 -1.530808 -2.008698 1.069483 33 1 0 -0.332043 1.063919 1.199471 34 1 0 -1.766351 0.383446 2.001111 35 1 0 -0.133950 -2.135088 -1.652017 36 1 0 -1.794052 -2.674813 -1.326886 37 1 0 -0.424307 -3.510996 -0.570028 38 1 0 -0.985775 1.225690 -1.277586 39 1 0 -2.686404 0.084243 -2.517601 40 1 0 -5.988679 -1.270759 0.917975 41 1 0 -5.088653 -0.201836 -3.152047 42 1 0 -3.687800 2.036071 2.224122 43 1 0 3.095439 -1.208839 3.239822 44 1 0 -2.900893 4.328214 -1.165582 45 1 0 5.137317 -1.016796 2.241273 46 1 0 3.057938 -0.056480 -1.396669 47 1 0 7.264294 -0.319374 1.222349 48 1 0 5.204619 0.636930 -2.438224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545434 4.266742 6.301802 0.000000 5 N 4.998361 3.468866 6.048633 2.944633 0.000000 6 N 2.562168 5.332827 8.687363 3.058255 4.821405 7 N 5.869615 4.597161 6.344560 2.787167 1.350844 8 N 7.094674 4.645497 5.845578 4.734484 2.188134 9 N 9.345172 12.817730 15.677448 9.422238 11.093412 10 C 3.815718 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105090 6.373538 2.395748 3.814270 12 C 3.593729 2.916657 6.358416 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826799 14 C 3.952743 4.109474 6.391015 2.829869 4.997078 15 C 1.749150 4.155637 7.834980 2.982945 4.293926 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233387 3.618375 3.615863 2.751147 3.588954 18 C 2.536709 6.255415 9.944754 4.298648 5.639070 19 C 6.554954 2.338522 2.347892 4.869204 4.354615 20 C 7.394585 4.115331 2.358433 4.140121 4.557358 21 C 5.884166 3.517147 5.730101 4.167361 1.340747 22 C 1.712500 6.014023 10.144192 5.040083 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624101 11.079009 5.079907 6.604469 25 C 7.016502 5.126428 6.190838 3.986301 2.087577 26 C 4.702662 8.726600 12.394466 6.453875 7.753590 27 C 4.966883 8.027984 10.984952 4.783188 6.665803 28 C 6.077045 9.995164 13.481953 7.370159 8.774954 29 C 6.285575 9.388954 12.192211 5.954561 7.826476 30 C 6.759458 10.295339 13.392630 7.158283 8.809764 31 C 8.183989 11.681719 14.639200 8.382542 10.049893 32 H 2.797385 2.360486 6.093238 3.311205 4.052527 33 H 3.241247 3.883499 7.410340 2.566109 2.075254 34 H 3.293710 2.292894 6.379511 3.357322 2.058593 35 H 4.400834 4.958021 6.931463 2.533732 5.181287 36 H 4.822367 3.916914 5.456286 3.126031 5.120311 37 H 3.893446 4.630883 7.088356 3.855178 5.911134 38 H 5.145007 4.566561 6.340465 0.976652 2.465484 39 H 6.427123 4.495236 4.501501 2.331851 3.832433 40 H 6.973146 2.577305 2.611601 5.841861 5.044627 41 H 8.347289 5.199720 2.601035 4.762155 5.368728 42 H 5.781131 3.094387 5.749257 4.832972 2.128620 43 H 2.449358 6.825199 11.106870 6.073381 6.613663 44 H 7.958111 6.127104 6.627608 4.578433 3.128764 45 H 4.435177 8.713830 12.651422 6.959239 8.009412 46 H 4.893488 7.393795 10.047829 3.847151 5.987909 47 H 6.780615 10.862483 14.484505 8.413452 9.693072 48 H 7.109491 9.856943 12.293001 6.111526 8.124765 6 7 8 9 10 6 N 0.000000 7 N 5.117221 0.000000 8 N 6.985521 2.255300 0.000000 9 N 7.603009 10.709899 12.826022 0.000000 10 C 3.191365 2.945078 4.383175 10.308514 0.000000 11 C 2.483722 4.438945 5.825924 10.025458 1.556547 12 C 3.572391 2.419652 3.596792 10.386157 1.549796 13 C 4.631533 3.311427 4.126021 11.733777 1.531782 14 C 3.005307 5.365026 6.865316 10.069536 2.546801 15 C 1.297598 4.891339 6.464359 8.861670 2.529223 16 C 5.501205 4.152560 4.298480 12.859287 2.570149 17 C 5.440898 3.591817 4.417934 12.085269 2.544956 18 C 1.375835 5.982755 7.794043 6.859192 4.382541 19 C 6.832317 5.042348 4.745375 14.146956 3.860726 20 C 6.783247 4.579110 4.853214 13.434524 3.840060 21 C 6.065868 2.199277 1.324150 12.361843 3.507361 22 C 2.314976 6.420956 7.943362 7.767966 4.753132 23 C 7.360892 5.196002 4.986941 14.384482 4.326827 24 C 2.449016 6.709716 8.678865 5.391731 5.485041 25 C 6.431113 1.323528 1.353622 11.833849 4.039408 26 C 3.734805 7.910113 9.799625 4.832235 6.781900 27 C 2.828082 6.496532 8.632779 4.832434 5.530924 28 C 4.870236 8.772275 10.743594 3.509834 7.876977 29 C 4.212191 7.516779 9.686713 3.509828 6.824538 30 C 5.063536 8.598967 10.694512 2.592083 7.898109 31 C 6.457915 9.733699 11.846610 1.163544 9.214360 32 H 3.327944 4.925372 5.933730 10.930035 2.141515 33 H 2.999924 2.717629 4.208997 9.419653 2.165626 34 H 4.023482 3.298860 3.917513 11.049536 2.202772 35 H 2.764492 5.292401 7.051521 9.268940 2.819168 36 H 4.039545 5.460252 6.747614 11.021711 2.763187 37 H 3.252056 6.374519 7.830243 10.137630 3.497063 38 H 3.752546 1.945063 4.033511 9.615961 1.929756 39 H 5.199208 3.495494 4.751183 11.358107 2.709280 40 H 7.576725 5.867553 5.275060 15.005647 4.724238 41 H 7.518905 5.168298 5.456366 13.820851 4.711612 42 H 6.403611 3.227065 2.154214 12.974256 3.908389 43 H 3.358867 7.255842 8.682851 7.738112 5.766224 44 H 7.142450 2.102567 2.149697 12.020871 4.873416 45 H 4.093903 8.330815 10.071943 5.636193 7.082137 46 H 2.452419 5.729056 7.918316 5.653346 4.739109 47 H 5.836996 9.733482 11.646444 3.491131 8.862294 48 H 4.845978 7.645664 9.864873 3.491059 7.149292 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827335 4.486850 17 C 3.561090 3.635195 1.395888 3.611520 4.890695 18 C 3.665199 4.404526 5.861326 4.277686 2.217232 19 C 4.445655 4.370775 2.449864 4.851238 5.829257 20 C 4.740913 4.791953 2.440275 4.675116 6.152069 21 C 4.803885 2.523855 3.402208 5.991639 5.401264 22 C 3.912913 4.504050 6.154579 4.781114 2.437224 23 C 5.074387 5.062535 2.795182 5.183273 6.522171 24 C 4.924596 5.528324 6.982778 5.318061 3.578056 25 C 5.570266 3.465741 4.006584 6.469782 6.135908 26 C 6.154003 6.680746 8.288420 6.583143 4.722120 27 C 5.200806 5.764069 6.971610 5.365811 4.115871 28 C 7.344290 7.807671 9.382827 7.655808 5.970288 29 C 6.562424 7.036274 8.237075 6.632523 5.501386 30 C 7.522430 7.965360 9.363130 7.679920 6.298551 31 C 8.895587 9.288121 10.656913 8.982984 7.708735 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618095 34 H 2.745506 1.088790 2.860909 4.219359 3.077370 35 H 2.164018 4.187896 3.522096 1.090998 2.739954 36 H 2.169371 4.235401 2.686586 1.093192 3.442218 37 H 2.165079 4.704689 4.007847 1.093086 2.733390 38 H 3.225357 2.418295 2.703002 3.786242 3.728879 39 H 3.746290 3.881244 2.131194 3.615208 4.907572 40 H 5.161666 5.049979 3.426969 5.635910 6.479559 41 H 5.624140 5.704420 3.426538 5.380073 7.007166 42 H 4.969642 2.862386 3.711748 6.238531 5.568641 43 H 4.949648 5.364383 7.153402 5.830683 3.498193 44 H 6.419482 4.448489 4.798630 7.183245 6.978317 45 H 6.339657 6.867389 8.570085 6.883482 4.849140 46 H 4.547184 5.149494 6.111802 4.616000 3.709175 47 H 8.285588 8.719468 10.374906 8.627782 6.868243 48 H 7.027733 7.464015 8.476792 6.967906 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620624 6.751774 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440353 4.090213 6.840815 4.147699 4.709714 22 C 6.648720 7.243273 1.373378 8.011591 8.524002 23 C 2.370378 2.387622 8.613962 1.388696 1.387836 24 C 7.881119 7.709851 1.467735 9.232568 9.085673 25 C 4.603366 4.080362 7.279749 5.198601 4.728412 26 C 9.106817 9.076655 2.508191 10.473579 10.449521 27 C 8.053799 7.461032 2.478592 9.350832 8.835711 28 C 10.293221 10.057264 3.777470 11.649725 11.440158 29 C 9.370120 8.619750 3.758572 10.646881 9.980084 30 C 10.414469 9.856383 4.267149 11.731807 11.230967 31 C 11.754070 11.065233 5.695662 13.054467 12.426880 32 H 2.755093 3.857356 4.315326 3.989268 4.830676 33 H 4.123354 4.468658 3.613327 5.446780 5.718561 34 H 2.909057 4.160995 4.714462 4.188931 5.155746 35 H 4.550481 3.809583 4.075327 5.572154 4.968449 36 H 3.361576 2.986912 5.339845 4.148451 3.837474 37 H 4.552379 4.617144 4.323436 5.521540 5.573077 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651727 1.083858 3.414817 41 H 3.846560 2.167045 8.857449 3.404513 1.084608 42 H 3.348615 4.590987 7.110512 3.981155 5.089885 43 H 7.567553 8.279121 2.219712 8.922191 9.548600 44 H 5.484125 4.605320 7.995013 5.958828 5.139733 45 H 9.245918 9.484277 2.740923 10.618168 10.833804 46 H 7.275042 6.488335 2.666108 8.525857 7.851134 47 H 11.234532 11.094398 4.655269 12.600874 12.476676 48 H 9.697455 8.689211 4.628207 10.915626 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854383 0.000000 23 C 4.711920 8.835275 0.000000 24 C 7.860865 2.536321 9.745506 0.000000 25 C 2.089868 7.649850 5.229783 8.000671 0.000000 26 C 8.956937 3.029839 11.059242 1.403628 9.169868 27 C 7.984137 3.768227 9.670123 1.403630 7.769304 28 C 10.004114 4.411476 12.148410 2.425152 10.005242 29 C 9.140092 4.951299 10.892667 2.426028 8.733906 30 C 10.089514 5.212498 12.076065 2.799648 9.809618 31 C 11.324926 6.617334 13.335410 4.228187 10.895571 32 H 4.797995 4.233723 4.857397 5.688929 5.924696 33 H 3.247187 3.775447 6.101289 4.632103 3.889985 34 H 2.645731 4.498239 5.139475 5.982665 4.132621 35 H 6.304949 4.871668 5.719058 4.864297 6.452195 36 H 5.961857 5.803167 4.322764 6.375346 6.415589 37 H 6.876258 4.697681 5.948861 5.370285 7.496915 38 H 3.670970 5.579720 5.075816 5.536894 3.128999 39 H 4.554001 7.206652 3.374994 7.310134 4.102689 40 H 4.638258 8.531004 2.164101 9.965659 5.933380 41 H 5.519568 9.390200 2.146743 9.746192 5.203561 42 H 1.080768 6.923078 4.803510 8.248537 3.149763 43 H 7.584807 1.081203 9.808188 2.945840 8.443531 44 H 3.135220 8.478632 5.778393 8.579135 1.081218 45 H 9.135712 2.738511 11.322700 2.164574 9.573122 46 H 7.326237 4.029113 8.748937 2.148172 7.002209 47 H 10.886877 5.076504 13.148641 3.409850 10.947471 48 H 9.442552 5.892868 11.027635 3.411086 8.807582 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512870 8.386328 33 H 5.732437 4.912387 6.826530 6.151694 7.009339 34 H 7.025602 6.429258 8.245525 7.742171 8.564243 35 H 6.188024 4.660960 7.125907 5.841611 6.979970 36 H 7.661227 6.340471 8.715635 7.574527 8.680491 37 H 6.510343 5.573632 7.606851 6.817895 7.743650 38 H 6.875142 5.164540 7.722424 6.240641 7.449096 39 H 8.704203 6.881846 9.575610 7.946614 9.241727 40 H 11.150175 10.190952 12.375720 11.515048 12.545940 41 H 11.133142 9.364076 12.047994 10.426534 11.729442 42 H 9.279958 8.532155 10.409047 9.746040 10.623494 43 H 2.927463 4.311185 4.259346 5.312263 5.292572 44 H 9.751010 8.197415 10.478100 9.043542 10.156521 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324256 3.300744 0.000000 34 H 9.927217 2.577938 1.778457 0.000000 35 H 8.219210 3.061658 4.289973 4.727906 0.000000 36 H 9.955399 2.501118 4.743212 4.519876 1.775655 37 H 9.049487 2.483795 4.906066 4.855771 1.774297 38 H 8.614336 4.033244 2.566971 3.473979 3.487210 39 H 10.381478 4.310798 4.507704 4.621123 3.491373 40 H 13.895596 4.521075 6.125969 4.662364 6.452114 41 H 12.859545 5.808987 6.569869 6.159163 5.525996 42 H 11.906716 4.727152 3.640892 2.544184 6.712144 43 H 6.626580 5.172263 4.590871 5.263722 5.934389 44 H 11.148161 6.857777 4.779967 5.184239 7.047473 45 H 4.583063 6.842577 5.943789 7.048332 6.647898 46 H 4.597578 5.563241 4.414432 5.917111 3.817586 47 H 2.673750 8.957176 7.721293 9.091367 8.142040 48 H 2.673389 8.041724 6.638506 8.268395 6.066508 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983674 4.822040 0.000000 39 H 3.134723 4.672886 2.394301 0.000000 40 H 4.960409 6.180215 6.006812 4.954214 0.000000 41 H 4.505688 6.274830 4.731284 2.501033 4.303223 42 H 6.195834 7.016239 4.496623 5.224592 4.234996 43 H 6.849162 5.674812 6.556691 8.261336 9.376354 44 H 7.091791 8.242656 3.647723 4.459288 6.724890 45 H 7.970236 6.712384 7.409680 9.223328 11.207293 46 H 5.513832 4.974238 4.243790 5.854379 9.416652 47 H 9.700532 8.515494 8.757883 10.637975 13.290563 48 H 7.822027 7.237420 6.325716 7.910752 11.840324 41 42 43 44 45 41 H 0.000000 42 H 5.989475 0.000000 43 H 10.433092 7.587715 0.000000 44 H 5.408668 4.166922 9.274833 0.000000 45 H 11.589759 9.338254 2.281063 10.236631 0.000000 46 H 8.334832 7.936868 4.777696 7.401798 4.298912 47 H 13.105130 11.247223 4.716004 11.429493 2.459397 48 H 10.352029 10.137563 6.332117 8.996917 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358262783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815694156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2451 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001414 -0.000001678 -0.000001125 2 9 0.000000950 -0.000001222 0.000001156 3 9 -0.000000571 0.000000905 0.000002722 4 8 -0.000000618 0.000000801 0.000000810 5 7 0.000000240 -0.000000280 0.000002368 6 7 -0.000000021 -0.000000306 -0.000001494 7 7 -0.000000155 0.000000228 0.000002670 8 7 0.000000068 -0.000000769 0.000004410 9 7 -0.000000789 0.000001228 -0.000003432 10 6 -0.000000122 0.000000250 0.000000322 11 6 0.000000224 -0.000000572 -0.000000616 12 6 0.000000393 -0.000000854 0.000001227 13 6 -0.000000212 0.000000173 0.000001482 14 6 -0.000000392 0.000000776 -0.000001234 15 6 0.000000450 -0.000000516 -0.000001504 16 6 0.000000322 -0.000000265 0.000000929 17 6 -0.000000765 0.000001130 0.000001573 18 6 0.000000819 -0.000000501 -0.000001772 19 6 0.000000073 -0.000000191 0.000001842 20 6 -0.000000837 0.000001385 0.000001966 21 6 0.000000357 -0.000000820 0.000003262 22 6 0.000001053 -0.000001631 -0.000002015 23 6 -0.000000793 0.000000562 0.000002403 24 6 0.000000165 -0.000000317 -0.000002237 25 6 0.000000228 0.000000137 0.000003481 26 6 0.000000331 -0.000000781 -0.000002804 27 6 -0.000000372 0.000000464 -0.000001678 28 6 0.000000458 -0.000000305 -0.000003193 29 6 -0.000000751 0.000001027 -0.000002411 30 6 -0.000000372 0.000000444 -0.000002713 31 6 -0.000000408 0.000000997 -0.000003291 32 1 0.000000511 -0.000000756 -0.000000589 33 1 0.000000600 -0.000000860 0.000000857 34 1 0.000001023 -0.000001260 0.000001157 35 1 -0.000000787 0.000001030 -0.000001311 36 1 -0.000000584 0.000000836 -0.000000898 37 1 -0.000000195 0.000000330 -0.000002097 38 1 -0.000000605 0.000000759 0.000001278 39 1 -0.000001234 0.000001634 0.000001301 40 1 0.000000465 -0.000000692 0.000001989 41 1 -0.000001476 0.000002013 0.000002303 42 1 0.000001130 -0.000001590 0.000003058 43 1 0.000001499 -0.000002168 -0.000002216 44 1 -0.000000630 0.000000769 0.000004251 45 1 0.000001112 -0.000001395 -0.000003110 46 1 -0.000000687 0.000000937 -0.000001463 47 1 0.000000601 -0.000000718 -0.000003637 48 1 -0.000001111 0.000001634 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004410 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000074 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.18D-11 DEPred=-3.25D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.21706236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44901 0.55099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59531 0.00000 -0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 0.00000 -0.00000 1.79112 A8 1.79067 0.00000 -0.00000 0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 -0.00000 0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 -0.00000 0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 0.00000 1.88250 A24 1.89995 0.00000 -0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 -0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 -0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 -0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 -0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 -0.00000 0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 -0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 0.00000 2.09973 A71 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 0.00000 2.08931 A76 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 -0.00000 0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 -0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 -0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D5 -2.85325 -0.00000 -0.00000 -0.00000 -0.00000 -2.85326 D6 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-0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.438386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632367 2.627219 2 9 0 -3.562717 -1.019397 1.751025 3 9 0 -6.953505 -0.906463 -1.481395 4 8 0 -0.769919 0.276134 -1.203116 5 7 0 -2.139458 1.986225 0.764322 6 7 0 1.556498 -1.068163 0.257567 7 7 0 -1.855724 2.696817 -0.348932 8 7 0 -3.727027 3.486206 0.631614 9 7 0 8.614130 0.926839 -1.746310 10 6 0 -1.497960 -0.215958 -0.101463 11 6 0 -0.872970 -1.582247 0.305329 12 6 0 -1.382476 0.793794 1.068550 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536014 -0.888552 15 6 0 0.489482 -1.405528 0.914393 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417752 -0.207616 -1.772131 18 6 0 2.656134 -0.963915 1.077845 19 6 0 -5.274464 -0.974720 0.158349 20 6 0 -4.752257 -0.367601 -2.134346 21 6 0 -3.261649 2.458892 1.325460 22 6 0 2.412125 -1.233180 2.402277 23 6 0 -5.660247 -0.748766 -1.156410 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836589 3.584769 -0.383128 26 6 0 5.139769 -0.644745 1.221759 27 6 0 3.983331 -0.109725 -0.833262 28 6 0 6.342745 -0.258775 0.652453 29 6 0 5.180910 0.277403 -1.414442 30 6 0 6.368265 0.205822 -0.671545 31 6 0 7.606040 0.603030 -1.263882 32 1 0 -1.530800 -2.008693 1.069481 33 1 0 -0.332063 1.063932 1.199499 34 1 0 -1.766368 0.383440 2.001128 35 1 0 -0.133946 -2.135052 -1.652023 36 1 0 -1.794042 -2.674793 -1.326890 37 1 0 -0.424287 -3.510970 -0.570044 38 1 0 -0.985779 1.225719 -1.277557 39 1 0 -2.686393 0.084275 -2.517594 40 1 0 -5.988679 -1.270791 0.917947 41 1 0 -5.088635 -0.201817 -3.152059 42 1 0 -3.687848 2.036030 2.224127 43 1 0 3.095440 -1.208801 3.239826 44 1 0 -2.900929 4.328223 -1.165541 45 1 0 5.137315 -1.016720 2.241296 46 1 0 3.057959 -0.056555 -1.396699 47 1 0 7.264296 -0.319331 1.222360 48 1 0 5.204645 0.636822 -2.438265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998341 3.468864 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058258 4.821429 7 N 5.869592 4.597161 6.344562 2.787169 1.350844 8 N 7.094656 4.645485 5.845554 4.734478 2.188133 9 N 9.345173 12.817754 15.677450 9.422253 11.093477 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593710 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109467 6.391004 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639089 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884150 3.517136 5.730083 4.167355 1.340747 22 C 1.712500 6.014031 10.144194 5.040069 5.810712 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624116 11.079010 5.079910 6.604503 25 C 7.016480 5.126423 6.190828 3.986298 2.087577 26 C 4.702662 8.726612 12.394466 6.453870 7.753605 27 C 4.966884 8.028006 10.984955 4.783206 6.665870 28 C 6.077045 9.995179 13.481953 7.370159 8.774982 29 C 6.285576 9.388978 12.192213 5.954580 7.826550 30 C 6.759459 10.295359 13.392631 7.158294 8.809818 31 C 8.183991 11.681741 14.639202 8.382555 10.049954 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241223 3.883500 7.410340 2.566106 2.075254 34 H 3.293694 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958013 6.931445 2.533732 5.181286 36 H 4.822375 3.916901 5.456273 3.126040 5.120310 37 H 3.893464 4.630879 7.088350 3.855179 5.911134 38 H 5.144986 4.566560 6.340466 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781118 3.094368 5.749232 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073365 6.613657 44 H 7.958088 6.127100 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959228 8.009404 46 H 4.893489 7.393821 10.047832 3.847181 5.987997 47 H 6.780615 10.862495 14.484504 8.413449 9.693089 48 H 7.109493 9.856970 12.293004 6.111555 8.124857 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709964 12.826108 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572415 2.419651 3.596792 10.386206 1.549796 13 C 4.631538 3.311428 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069516 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152561 4.298464 12.859303 2.570149 17 C 5.440898 3.591818 4.417914 12.085274 2.544956 18 C 1.375836 5.982767 7.794064 6.859193 4.382545 19 C 6.832321 5.042350 4.745356 14.146968 3.860726 20 C 6.783245 4.579112 4.853190 13.434525 3.840059 21 C 6.065892 2.199277 1.324150 12.361921 3.507353 22 C 2.314976 6.420947 7.943364 7.767968 4.753128 23 C 7.360893 5.196004 4.986918 14.384488 4.326827 24 C 2.449016 6.709745 8.678905 5.391732 5.485051 25 C 6.431134 1.323528 1.353623 11.833928 4.039405 26 C 3.734807 7.910121 9.799647 4.832235 6.781904 27 C 2.828079 6.496600 8.632856 4.832435 5.530946 28 C 4.870237 8.772297 10.743632 3.509834 7.876984 29 C 4.212188 7.516855 9.686801 3.509829 6.824561 30 C 5.063535 8.599019 10.694580 2.592084 7.898125 31 C 6.457914 9.733759 11.846688 1.163544 9.214379 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999955 2.717626 4.209000 9.419711 2.165626 34 H 4.023505 3.298860 3.917513 11.049584 2.202773 35 H 2.764486 5.292403 7.051509 9.268922 2.819166 36 H 4.039540 5.460257 6.747598 11.021693 2.763188 37 H 3.252038 6.374521 7.830233 10.137590 3.497063 38 H 3.752556 1.945065 4.033507 9.615993 1.929756 39 H 5.199207 3.495495 4.751165 11.358108 2.709281 40 H 7.576730 5.867555 5.275042 15.005661 4.724238 41 H 7.518902 5.168299 5.456342 13.820846 4.711611 42 H 6.403635 3.227065 2.154215 12.974334 3.908379 43 H 3.358867 7.255829 8.682851 7.738117 5.766218 44 H 7.142469 2.102567 2.149697 12.020952 4.873413 45 H 4.093908 8.330800 10.071940 5.636192 7.082134 46 H 2.452414 5.729150 7.918412 5.653347 4.739140 47 H 5.836998 9.733492 11.646470 3.491131 8.862298 48 H 4.845974 7.645764 9.864984 3.491060 7.149321 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404543 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528353 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680759 8.288422 6.583144 4.722122 27 C 5.200804 5.764124 6.971624 5.365783 4.115870 28 C 7.344291 7.807694 9.382832 7.655804 5.970289 29 C 6.562421 7.036331 8.237089 6.632494 5.501385 30 C 7.522430 7.965402 9.363140 7.679903 6.298551 31 C 8.895587 9.288168 10.656925 8.982965 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860911 4.219360 3.077378 35 H 2.164018 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635899 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711729 6.238516 5.568645 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867385 8.570084 6.883497 4.849144 46 H 4.547179 5.149565 6.111820 4.615958 3.709171 47 H 8.285590 8.719482 10.374908 8.627784 6.868244 48 H 7.027729 7.464085 8.476810 6.967868 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090196 6.840838 4.147682 4.709696 22 C 6.648724 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080351 7.279765 5.198593 4.728401 26 C 9.106824 9.076652 2.508191 10.473584 10.449518 27 C 8.053815 7.461037 2.478592 9.350843 8.835712 28 C 10.293230 10.057262 3.777470 11.649732 11.440156 29 C 9.370136 8.619755 3.758572 10.646893 9.980086 30 C 10.414483 9.856386 4.267149 11.731817 11.230966 31 C 11.754085 11.065236 5.695662 13.054479 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468657 3.613348 5.446781 5.718559 34 H 2.909060 4.160997 4.714481 4.188934 5.155748 35 H 4.550470 3.809569 4.075327 5.572140 4.968432 36 H 3.361563 2.986911 5.339843 4.148436 3.837468 37 H 4.552375 4.617141 4.323427 5.521534 5.573073 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590967 7.110537 3.981131 5.089861 43 H 7.567557 8.279115 2.219712 8.922196 9.548596 44 H 5.484120 4.605311 7.995026 5.958821 5.139723 45 H 9.245921 9.484272 2.740925 10.618172 10.833800 46 H 7.275061 6.488343 2.666107 8.525871 7.851137 47 H 11.234539 11.094395 4.655269 12.600879 12.476672 48 H 9.697475 8.689220 4.628207 10.915640 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860905 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229774 8.000704 0.000000 26 C 8.956960 3.029838 11.059243 1.403628 9.169882 27 C 7.984210 3.768229 9.670129 1.403630 7.769377 28 C 10.004151 4.411477 12.148411 2.425153 10.005271 29 C 9.140173 4.951301 10.892672 2.426028 8.733990 30 C 10.089578 5.212500 12.076068 2.799649 9.809679 31 C 11.324998 6.617337 13.335414 4.228188 10.895642 32 H 4.797987 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632139 3.889984 34 H 2.645731 4.498242 5.139478 5.982694 4.132621 35 H 6.304939 4.871674 5.719041 4.864290 6.452189 36 H 5.961842 5.803170 4.322752 6.375338 6.415584 37 H 6.876250 4.697686 5.948855 5.370265 7.496910 38 H 3.670967 5.579706 5.075817 5.536905 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102678 40 H 4.638242 8.531011 2.164101 9.965668 5.933374 41 H 5.519550 9.390195 2.146743 9.746187 5.203549 42 H 1.080768 6.923088 4.803485 8.248579 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478624 5.778385 8.579167 1.081218 45 H 9.135712 2.738509 11.322701 2.164574 9.573111 46 H 7.326327 4.029115 8.748944 2.148171 7.002305 47 H 10.886903 5.076504 13.148642 3.409850 10.947487 48 H 9.442653 5.892871 11.027642 3.411086 8.807692 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134504 8.076437 7.512867 8.386326 33 H 5.732453 4.912455 6.826557 6.151764 7.009390 34 H 7.025617 6.429308 8.245549 7.742224 8.564285 35 H 6.188029 4.660932 7.125907 5.841582 6.979955 36 H 7.661230 6.340448 8.715632 7.574503 8.680477 37 H 6.510339 5.573584 7.606838 6.817845 7.743617 38 H 6.875140 5.164577 7.722430 6.240681 7.449121 39 H 8.704197 6.881848 9.575605 7.946616 9.241726 40 H 11.150183 10.190965 12.375729 11.515062 12.545952 41 H 11.133136 9.364073 12.047987 10.426530 11.729436 42 H 9.279985 8.532226 10.409087 9.746119 10.623558 43 H 2.927462 4.311190 4.259347 5.312269 5.292576 44 H 9.751022 8.197489 10.478128 9.043629 10.156582 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324312 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955382 2.501116 4.743215 4.519874 1.775655 37 H 9.049450 2.483797 4.906070 4.855773 1.774296 38 H 8.614365 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621125 3.491363 40 H 13.895609 4.521078 6.125969 4.662367 6.452099 41 H 12.859540 5.808992 6.569867 6.159165 5.525979 42 H 11.906789 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590863 5.263722 5.934396 44 H 11.148235 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842581 5.943783 7.048331 6.647917 46 H 4.597579 5.563236 4.414520 5.917174 3.817538 47 H 2.673750 8.957178 7.721309 9.091383 8.142046 48 H 2.673390 8.041720 6.638591 8.268460 6.066467 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134729 4.672886 2.394301 0.000000 40 H 4.960392 6.180208 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195811 7.016226 4.496618 5.224575 4.234972 43 H 6.849165 5.674818 6.556675 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459279 6.724884 45 H 7.970249 6.712401 7.409665 9.223320 11.207299 46 H 5.513797 4.974171 4.243847 5.854385 9.416666 47 H 9.700535 8.515491 8.757882 10.637968 13.290571 48 H 7.821993 7.237355 6.325772 7.910758 11.840340 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587725 0.000000 44 H 5.408657 4.166922 9.274822 0.000000 45 H 11.589754 9.338259 2.281055 10.236616 0.000000 46 H 8.334830 7.936952 4.777702 7.401896 4.298911 47 H 13.105123 11.247254 4.716003 11.429507 2.459396 48 H 10.352026 10.137659 6.332123 8.997033 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355079627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812510430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001269 -0.000001755 -0.000001414 2 9 0.000000845 -0.000001210 0.000000997 3 9 -0.000000696 0.000000879 0.000002718 4 8 -0.000000567 0.000000785 0.000000585 5 7 0.000000428 -0.000000567 0.000002293 6 7 0.000000151 -0.000000157 -0.000001391 7 7 -0.000000243 0.000000175 0.000002731 8 7 0.000000290 -0.000000406 0.000004030 9 7 -0.000000805 0.000001268 -0.000003445 10 6 -0.000000039 0.000000043 0.000000589 11 6 0.000000185 -0.000000215 -0.000000579 12 6 0.000000484 -0.000000724 0.000001200 13 6 -0.000000205 0.000000255 0.000001159 14 6 -0.000000381 0.000000557 -0.000001271 15 6 0.000000457 -0.000000619 -0.000001153 16 6 0.000000272 -0.000000386 0.000001428 17 6 -0.000000839 0.000001114 0.000001496 18 6 0.000000527 -0.000000705 -0.000001846 19 6 0.000000092 -0.000000183 0.000001885 20 6 -0.000000997 0.000001338 0.000002033 21 6 0.000000611 -0.000000946 0.000003215 22 6 0.000001183 -0.000001564 -0.000001974 23 6 -0.000000512 0.000000690 0.000002185 24 6 0.000000214 -0.000000300 -0.000002220 25 6 -0.000000239 0.000000187 0.000003774 26 6 0.000000625 -0.000000762 -0.000002837 27 6 -0.000000371 0.000000598 -0.000001940 28 6 0.000000334 -0.000000357 -0.000003193 29 6 -0.000000640 0.000000995 -0.000002221 30 6 -0.000000285 0.000000513 -0.000002844 31 6 -0.000000680 0.000000884 -0.000003137 32 1 0.000000537 -0.000000742 -0.000000582 33 1 0.000000564 -0.000000816 0.000000890 34 1 0.000000951 -0.000001366 0.000001127 35 1 -0.000000740 0.000001081 -0.000001329 36 1 -0.000000591 0.000000842 -0.000000897 37 1 -0.000000215 0.000000355 -0.000002096 38 1 -0.000000609 0.000000812 0.000001304 39 1 -0.000001183 0.000001616 0.000001354 40 1 0.000000455 -0.000000696 0.000002026 41 1 -0.000001477 0.000002006 0.000002311 42 1 0.000001026 -0.000001547 0.000003157 43 1 0.000001555 -0.000002123 -0.000002235 44 1 -0.000000595 0.000000709 0.000004280 45 1 0.000001083 -0.000001444 -0.000003076 46 1 -0.000000651 0.000000955 -0.000001453 47 1 0.000000579 -0.000000741 -0.000003628 48 1 -0.000001157 0.000001672 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.14D-11 DEPred=-3.44D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.51592024D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 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D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.457800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632391 2.627216 2 9 0 -3.562713 -1.019383 1.751032 3 9 0 -6.953513 -0.906455 -1.481375 4 8 0 -0.769920 0.276115 -1.203130 5 7 0 -2.139441 1.986225 0.764304 6 7 0 1.556493 -1.068168 0.257567 7 7 0 -1.855710 2.696807 -0.348957 8 7 0 -3.726997 3.486220 0.631600 9 7 0 8.614116 0.926885 -1.746292 10 6 0 -1.497959 -0.215967 -0.101470 11 6 0 -0.872974 -1.582256 0.305329 12 6 0 -1.382465 0.793792 1.068536 13 6 0 -2.971775 -0.418666 -0.466349 14 6 0 -0.802248 -2.536029 -0.888547 15 6 0 0.489478 -1.405540 0.914393 16 6 0 -3.934363 -0.804108 0.467467 17 6 0 -3.417757 -0.207628 -1.772131 18 6 0 2.656130 -0.963924 1.077845 19 6 0 -5.274466 -0.974708 0.158363 20 6 0 -4.752265 -0.367609 -2.134339 21 6 0 -3.261622 2.458907 1.325449 22 6 0 2.412123 -1.233201 2.402276 23 6 0 -5.660253 -0.748761 -1.156396 24 6 0 3.943306 -0.572076 0.491433 25 6 0 -2.836567 3.584768 -0.383150 26 6 0 5.139767 -0.644771 1.221752 27 6 0 3.983319 -0.109690 -0.833247 28 6 0 6.342741 -0.258790 0.652450 29 6 0 5.180897 0.277450 -1.414423 30 6 0 6.368255 0.205845 -0.671534 31 6 0 7.606028 0.603064 -1.263868 32 1 0 -1.530805 -2.008696 1.069483 33 1 0 -0.332050 1.063925 1.199480 34 1 0 -1.766356 0.383445 2.001118 35 1 0 -0.133949 -2.135076 -1.652019 36 1 0 -1.794049 -2.674806 -1.326887 37 1 0 -0.424300 -3.510986 -0.570033 38 1 0 -0.985776 1.225700 -1.277576 39 1 0 -2.686400 0.084253 -2.517599 40 1 0 -5.988679 -1.270769 0.917965 41 1 0 -5.088646 -0.201831 -3.152051 42 1 0 -3.687819 2.036055 2.224122 43 1 0 3.095439 -1.208825 3.239823 44 1 0 -2.900906 4.328217 -1.165569 45 1 0 5.137318 -1.016776 2.241278 46 1 0 3.057945 -0.056500 -1.396677 47 1 0 7.264296 -0.319365 1.222350 48 1 0 5.204627 0.636898 -2.438236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545428 4.266742 6.301802 0.000000 5 N 4.998354 3.468864 6.048632 2.944633 0.000000 6 N 2.562168 5.332831 8.687362 3.058256 4.821414 7 N 5.869607 4.597160 6.344561 2.787168 1.350844 8 N 7.094668 4.645490 5.845568 4.734482 2.188134 9 N 9.345172 12.817738 15.677449 9.422243 11.093435 10 C 3.815714 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593722 2.916657 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952747 4.109472 6.391010 2.829870 4.997078 15 C 1.749150 4.155639 7.834979 2.982943 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255419 9.944754 4.298646 5.639077 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884161 3.517140 5.730093 4.167358 1.340747 22 C 1.712500 6.014026 10.144193 5.040078 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079908 6.604481 25 C 7.016494 5.126425 6.190834 3.986300 2.087577 26 C 4.702662 8.726605 12.394466 6.453874 7.753597 27 C 4.966883 8.027991 10.984953 4.783193 6.665825 28 C 6.077045 9.995170 13.481953 7.370160 8.774966 29 C 6.285575 9.388962 12.192211 5.954567 7.826501 30 C 6.759458 10.295346 13.392630 7.158287 8.809783 31 C 8.183989 11.681727 14.639200 8.382547 10.049915 32 H 2.797387 2.360487 6.093239 3.311205 4.052526 33 H 3.241239 3.883499 7.410340 2.566108 2.075254 34 H 3.293704 2.292895 6.379513 3.357321 2.058593 35 H 4.400838 4.958019 6.931456 2.533732 5.181287 36 H 4.822370 3.916910 5.456281 3.126034 5.120311 37 H 3.893453 4.630882 7.088353 3.855178 5.911134 38 H 5.144999 4.566560 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331852 3.832433 40 H 6.973148 2.577306 2.611601 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781126 3.094377 5.749246 4.832968 2.128620 43 H 2.449357 6.825202 11.106870 6.073375 6.613661 44 H 7.958102 6.127101 6.627604 4.578433 3.128764 45 H 4.435178 8.713833 12.651423 6.959236 8.009412 46 H 4.893488 7.393803 10.047829 3.847160 5.987937 47 H 6.780615 10.862488 14.484505 8.413452 9.693081 48 H 7.109492 9.856952 12.293002 6.111535 8.124794 6 7 8 9 10 6 N 0.000000 7 N 5.117229 0.000000 8 N 6.985529 2.255300 0.000000 9 N 7.603009 10.709922 12.826053 0.000000 10 C 3.191368 2.945078 4.383171 10.308521 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572400 2.419652 3.596792 10.386174 1.549796 13 C 4.631535 3.311427 4.126014 11.733782 1.531782 14 C 3.005304 5.365027 6.865311 10.069529 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152560 4.298472 12.859293 2.570149 17 C 5.440898 3.591818 4.417926 12.085271 2.544956 18 C 1.375835 5.982760 7.794051 6.859192 4.382542 19 C 6.832318 5.042349 4.745366 14.146960 3.860726 20 C 6.783246 4.579112 4.853204 13.434524 3.840060 21 C 6.065877 2.199277 1.324150 12.361871 3.507357 22 C 2.314976 6.420953 7.943363 7.767967 4.753131 23 C 7.360892 5.196003 4.986931 14.384484 4.326827 24 C 2.449016 6.709727 8.678880 5.391731 5.485044 25 C 6.431121 1.323528 1.353623 11.833877 4.039407 26 C 3.734805 7.910118 9.799636 4.832235 6.781902 27 C 2.828081 6.496554 8.632804 4.832435 5.530931 28 C 4.870236 8.772284 10.743610 3.509834 7.876980 29 C 4.212190 7.516804 9.686743 3.509829 6.824545 30 C 5.063536 8.598985 10.694537 2.592083 7.898115 31 C 6.457914 9.733720 11.846638 1.163544 9.214367 32 H 3.327944 4.925372 5.933726 10.930035 2.141515 33 H 2.999936 2.717627 4.208998 9.419674 2.165626 34 H 4.023490 3.298860 3.917513 11.049552 2.202772 35 H 2.764490 5.292402 7.051516 9.268934 2.819167 36 H 4.039543 5.460254 6.747607 11.021705 2.763187 37 H 3.252049 6.374520 7.830238 10.137616 3.497063 38 H 3.752550 1.945064 4.033509 9.615972 1.929756 39 H 5.199208 3.495496 4.751176 11.358108 2.709281 40 H 7.576727 5.867553 5.275051 15.005652 4.724238 41 H 7.518904 5.168300 5.456357 13.820849 4.711611 42 H 6.403620 3.227065 2.154215 12.974284 3.908384 43 H 3.358867 7.255837 8.682851 7.738113 5.766222 44 H 7.142457 2.102567 2.149697 12.020900 4.873415 45 H 4.093905 8.330813 10.071947 5.636192 7.082137 46 H 2.452418 5.729085 7.918346 5.653346 4.739119 47 H 5.836996 9.733489 11.646458 3.491131 8.862296 48 H 4.845977 7.645696 9.864909 3.491059 7.149301 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827332 4.486851 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404532 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851234 5.829258 20 C 4.740912 4.791953 2.440275 4.675113 6.152067 21 C 4.803882 2.523855 3.402202 5.991635 5.401266 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062535 2.795182 5.183269 6.522171 24 C 4.924596 5.528334 6.982780 5.318058 3.578056 25 C 5.570264 3.465741 4.006581 6.469779 6.135908 26 C 6.154003 6.680752 8.288421 6.583142 4.722121 27 C 5.200806 5.764087 6.971614 5.365802 4.115871 28 C 7.344290 7.807680 9.382829 7.655806 5.970288 29 C 6.562423 7.036293 8.237079 6.632514 5.501386 30 C 7.522430 7.965374 9.363133 7.679914 6.298551 31 C 8.895587 9.288137 10.656917 8.982977 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745508 1.088790 2.860910 4.219359 3.077373 35 H 2.164018 4.187897 3.522092 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161666 5.049979 3.426969 5.635906 6.479560 41 H 5.624139 5.704420 3.426537 5.380069 7.007164 42 H 4.969638 2.862386 3.711739 6.238524 5.568642 43 H 4.949647 5.364381 7.153401 5.830684 3.498193 44 H 6.419481 4.448488 4.798627 7.183243 6.978317 45 H 6.339658 6.867390 8.570085 6.883486 4.849141 46 H 4.547183 5.149516 6.111807 4.615988 3.709174 47 H 8.285588 8.719475 10.374907 8.627781 6.868243 48 H 7.027732 7.464037 8.476798 6.967895 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440346 4.090206 6.840824 4.147691 4.709706 22 C 6.648721 7.243271 1.373378 8.011592 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881122 7.709850 1.467735 9.232571 9.085672 25 C 4.603362 4.080358 7.279755 5.198597 4.728408 26 C 9.106820 9.076654 2.508191 10.473581 10.449520 27 C 8.053804 7.461034 2.478592 9.350835 8.835711 28 C 10.293224 10.057263 3.777470 11.649728 11.440157 29 C 9.370125 8.619751 3.758572 10.646885 9.980084 30 C 10.414474 9.856384 4.267149 11.731810 11.230966 31 C 11.754075 11.065234 5.695662 13.054471 12.426880 32 H 2.755094 3.857357 4.315326 3.989269 4.830677 33 H 4.123354 4.468658 3.613334 5.446780 5.718560 34 H 2.909058 4.160997 4.714469 4.188933 5.155747 35 H 4.550477 3.809577 4.075327 5.572149 4.968442 36 H 3.361571 2.986911 5.339844 4.148445 3.837470 37 H 4.552378 4.617142 4.323433 5.521538 5.573074 38 H 3.982394 2.865929 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348604 4.590978 7.110521 3.981143 5.089875 43 H 7.567554 8.279118 2.219712 8.922192 9.548598 44 H 5.484122 4.605317 7.995018 5.958825 5.139730 45 H 9.245919 9.484275 2.740924 10.618170 10.833803 46 H 7.275048 6.488337 2.666108 8.525861 7.851134 47 H 11.234535 11.094397 4.655269 12.600876 12.476675 48 H 9.697461 8.689214 4.628207 10.915630 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711912 8.835275 0.000000 24 C 7.860880 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229779 8.000683 0.000000 26 C 8.956948 3.029839 11.059242 1.403628 9.169876 27 C 7.984161 3.768228 9.670125 1.403630 7.769328 28 C 10.004129 4.411476 12.148410 2.425153 10.005254 29 C 9.140119 4.951299 10.892668 2.426028 8.733934 30 C 10.089538 5.212498 12.076066 2.799648 9.809640 31 C 11.324952 6.617335 13.335411 4.228187 10.895596 32 H 4.797992 4.233724 4.857398 5.688929 5.924694 33 H 3.247189 3.775446 6.101289 4.632116 3.889984 34 H 2.645731 4.498239 5.139477 5.982675 4.132621 35 H 6.304945 4.871670 5.719051 4.864295 6.452192 36 H 5.961850 5.803168 4.322759 6.375343 6.415587 37 H 6.876254 4.697683 5.948858 5.370278 7.496913 38 H 3.670969 5.579715 5.075817 5.536898 3.128998 39 H 4.553995 7.206649 3.374994 7.310132 4.102685 40 H 4.638250 8.531006 2.164101 9.965662 5.933376 41 H 5.519561 9.390198 2.146743 9.746190 5.203558 42 H 1.080768 6.923082 4.803499 8.248553 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443528 44 H 3.135220 8.478630 5.778389 8.579147 1.081218 45 H 9.135716 2.738511 11.322701 2.164574 9.573123 46 H 7.326266 4.029113 8.748939 2.148172 7.002238 47 H 10.886890 5.076504 13.148641 3.409850 10.947480 48 H 9.442585 5.892869 11.027637 3.411086 8.807617 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732445 4.912409 6.826541 6.151717 7.009357 34 H 7.025608 6.429274 8.245534 7.742188 8.564257 35 H 6.188025 4.660952 7.125907 5.841603 6.979965 36 H 7.661227 6.340464 8.715633 7.574520 8.680486 37 H 6.510340 5.573617 7.606845 6.817879 7.743639 38 H 6.875142 5.164552 7.722427 6.240654 7.449105 39 H 8.704201 6.881846 9.575609 7.946614 9.241727 40 H 11.150178 10.190956 12.375723 11.515053 12.545944 41 H 11.133139 9.364075 12.047992 10.426532 11.729439 42 H 9.279970 8.532179 10.409063 9.746067 10.623517 43 H 2.927463 4.311186 4.259347 5.312265 5.292573 44 H 9.751017 8.197439 10.478113 9.043571 10.156543 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324275 3.300744 0.000000 34 H 9.927232 2.577938 1.778457 0.000000 35 H 8.219204 3.061658 4.289976 4.727907 0.000000 36 H 9.955393 2.501117 4.743213 4.519875 1.775655 37 H 9.049474 2.483796 4.906067 4.855772 1.774296 38 H 8.614346 4.033244 2.566970 3.473979 3.487209 39 H 10.381478 4.310799 4.507703 4.621125 3.491368 40 H 13.895600 4.521076 6.125969 4.662366 6.452109 41 H 12.859543 5.808988 6.569868 6.159165 5.525989 42 H 11.906742 4.727146 3.640894 2.544184 6.712137 43 H 6.626582 5.172263 4.590868 5.263721 5.934392 44 H 11.148188 6.857776 4.779966 5.184239 7.047470 45 H 4.583063 6.842578 5.943790 7.048333 6.647903 46 H 4.597579 5.563240 4.414459 5.917130 3.817572 47 H 2.673750 8.957176 7.721301 9.091374 8.142041 48 H 2.673390 8.041723 6.638533 8.268416 6.066496 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822040 0.000000 39 H 3.134723 4.672885 2.394301 0.000000 40 H 4.960403 6.180213 6.006813 4.954214 0.000000 41 H 4.505685 6.274827 4.731284 2.501032 4.303223 42 H 6.195824 7.016233 4.496621 5.224585 4.234984 43 H 6.849163 5.674814 6.556685 8.261333 9.376357 44 H 7.091790 8.242654 3.647722 4.459285 6.724886 45 H 7.970239 6.712388 7.409677 9.223325 11.207295 46 H 5.513822 4.974217 4.243807 5.854380 9.416656 47 H 9.700532 8.515491 8.757885 10.637973 13.290566 48 H 7.822017 7.237399 6.325734 7.910754 11.840329 41 42 43 44 45 41 H 0.000000 42 H 5.989465 0.000000 43 H 10.433089 7.587719 0.000000 44 H 5.408665 4.166922 9.274830 0.000000 45 H 11.589757 9.338260 2.281062 10.236630 0.000000 46 H 8.334831 7.936895 4.777697 7.401828 4.298911 47 H 13.105128 11.247238 4.716004 11.429501 2.459396 48 H 10.352028 10.137594 6.332118 8.996954 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357810465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815241547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3340 1619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2810 2471. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001368 -0.000001714 -0.000001263 2 9 0.000000897 -0.000001221 0.000001084 3 9 -0.000000656 0.000000889 0.000002707 4 8 -0.000000568 0.000000806 0.000000704 5 7 0.000000192 -0.000000408 0.000002446 6 7 0.000000080 -0.000000226 -0.000001494 7 7 -0.000000093 0.000000185 0.000002675 8 7 0.000000189 -0.000000693 0.000004316 9 7 -0.000000761 0.000001256 -0.000003459 10 6 -0.000000136 0.000000128 0.000000444 11 6 0.000000156 -0.000000391 -0.000000627 12 6 0.000000455 -0.000000795 0.000001203 13 6 -0.000000269 0.000000202 0.000001337 14 6 -0.000000392 0.000000658 -0.000001252 15 6 0.000000450 -0.000000569 -0.000001291 16 6 0.000000288 -0.000000305 0.000001063 17 6 -0.000000728 0.000001121 0.000001622 18 6 0.000000646 -0.000000615 -0.000001804 19 6 0.000000141 -0.000000187 0.000001890 20 6 -0.000000925 0.000001369 0.000001971 21 6 0.000000522 -0.000000880 0.000003191 22 6 0.000001083 -0.000001604 -0.000001944 23 6 -0.000000654 0.000000609 0.000002353 24 6 0.000000223 -0.000000301 -0.000002233 25 6 -0.000000064 0.000000230 0.000003583 26 6 0.000000532 -0.000000759 -0.000002803 27 6 -0.000000350 0.000000550 -0.000001872 28 6 0.000000395 -0.000000283 -0.000003315 29 6 -0.000000560 0.000000995 -0.000002245 30 6 -0.000000244 0.000000507 -0.000002844 31 6 -0.000000791 0.000000863 -0.000003090 32 1 0.000000539 -0.000000748 -0.000000585 33 1 0.000000593 -0.000000833 0.000000876 34 1 0.000000991 -0.000001310 0.000001136 35 1 -0.000000762 0.000001056 -0.000001321 36 1 -0.000000573 0.000000840 -0.000000890 37 1 -0.000000204 0.000000348 -0.000002098 38 1 -0.000000607 0.000000783 0.000001284 39 1 -0.000001219 0.000001632 0.000001324 40 1 0.000000460 -0.000000697 0.000001996 41 1 -0.000001487 0.000002016 0.000002289 42 1 0.000001102 -0.000001541 0.000003045 43 1 0.000001528 -0.000002141 -0.000002229 44 1 -0.000000606 0.000000750 0.000004255 45 1 0.000001087 -0.000001406 -0.000003079 46 1 -0.000000681 0.000000930 -0.000001460 47 1 0.000000565 -0.000000723 -0.000003619 48 1 -0.000001154 0.000001626 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004316 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000049 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 1.36D-11 DEPred=-4.46D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.57509178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 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0.00000 -3.14084 D83 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D87 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96799 -0.00000 0.00000 -0.00005 -0.00005 -2.96805 D90 0.17562 -0.00000 0.00000 -0.00005 -0.00005 0.17557 D91 0.18811 -0.00000 0.00000 -0.00006 -0.00006 0.18805 D92 -2.95146 -0.00000 0.00000 -0.00006 -0.00006 -2.95152 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.160249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632327 2.627223 2 9 0 -3.562723 -1.019418 1.751013 3 9 0 -6.953492 -0.906478 -1.481426 4 8 0 -0.769916 0.276167 -1.203094 5 7 0 -2.139485 1.986225 0.764352 6 7 0 1.556505 -1.068156 0.257565 7 7 0 -1.855747 2.696833 -0.348890 8 7 0 -3.727077 3.486181 0.631638 9 7 0 8.614153 0.926766 -1.746337 10 6 0 -1.497962 -0.215942 -0.101452 11 6 0 -0.872964 -1.582232 0.305328 12 6 0 -1.382494 0.793799 1.068573 13 6 0 -2.971771 -0.418653 -0.466350 14 6 0 -0.802230 -2.535987 -0.888561 15 6 0 0.489487 -1.405510 0.914393 16 6 0 -3.934363 -0.804126 0.467448 17 6 0 -3.417743 -0.207596 -1.772132 18 6 0 2.656140 -0.963899 1.077844 19 6 0 -5.274460 -0.974739 0.158327 20 6 0 -4.752245 -0.367588 -2.134357 21 6 0 -3.261692 2.458867 1.325479 22 6 0 2.412127 -1.233146 2.402280 23 6 0 -5.660238 -0.748773 -1.156431 24 6 0 3.943321 -0.572075 0.491426 25 6 0 -2.836626 3.584770 -0.383091 26 6 0 5.139771 -0.644702 1.221769 27 6 0 3.983350 -0.109785 -0.833286 28 6 0 6.342751 -0.258751 0.652457 29 6 0 5.180933 0.277325 -1.414473 30 6 0 6.368281 0.205786 -0.671562 31 6 0 7.606059 0.602973 -1.263905 32 1 0 -1.530791 -2.008689 1.069477 33 1 0 -0.332084 1.063945 1.199528 34 1 0 -1.766385 0.383433 2.001145 35 1 0 -0.133942 -2.135014 -1.652032 36 1 0 -1.794032 -2.674772 -1.326897 37 1 0 -0.424266 -3.510943 -0.570063 38 1 0 -0.985784 1.225751 -1.277528 39 1 0 -2.686383 0.084310 -2.517588 40 1 0 -5.988677 -1.270825 0.917917 41 1 0 -5.088618 -0.201795 -3.152070 42 1 0 -3.687897 2.035987 2.224134 43 1 0 3.095439 -1.208762 3.239829 44 1 0 -2.900967 4.328232 -1.165496 45 1 0 5.137311 -1.016627 2.241324 46 1 0 3.057984 -0.056646 -1.396734 47 1 0 7.264296 -0.319274 1.222376 48 1 0 5.204675 0.636697 -2.438312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686015 0.000000 4 O 4.545397 4.266739 6.301803 0.000000 5 N 4.998319 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332848 8.687363 3.058262 4.821454 7 N 5.869566 4.597161 6.344564 2.787170 1.350844 8 N 7.094636 4.645475 5.845532 4.734472 2.188133 9 N 9.345175 12.817777 15.677452 9.422269 11.093545 10 C 3.815695 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373535 2.395747 3.814271 12 C 3.593689 2.916656 6.358416 2.409079 1.444807 13 C 4.998471 2.372097 4.137929 2.423578 2.826794 14 C 3.952765 4.109459 6.390994 2.829874 4.997077 15 C 1.749152 4.155648 7.834980 2.982932 4.293934 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233375 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255438 9.944757 4.298640 5.639107 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394578 4.115330 2.358433 4.140122 4.557352 21 C 5.884132 3.517125 5.730065 4.167350 1.340747 22 C 1.712500 6.014039 10.144195 5.040054 5.810709 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624131 11.079011 5.079913 6.604537 25 C 7.016456 5.126419 6.190819 3.986295 2.087576 26 C 4.702662 8.726622 12.394467 6.453865 7.753617 27 C 4.966885 8.028030 10.984958 4.783227 6.665944 28 C 6.077046 9.995192 13.481954 7.370159 8.775008 29 C 6.285578 9.389003 12.192216 5.954603 7.826630 30 C 6.759461 10.295379 13.392633 7.158305 8.809874 31 C 8.183992 11.681763 14.639204 8.382569 10.050017 32 H 2.797392 2.360486 6.093247 3.311205 4.052524 33 H 3.241196 3.883500 7.410339 2.566103 2.075254 34 H 3.293677 2.292900 6.379518 3.357321 2.058593 35 H 4.400856 4.958005 6.931426 2.533733 5.181286 36 H 4.822383 3.916887 5.456260 3.126049 5.120308 37 H 3.893483 4.630875 7.088343 3.855179 5.911133 38 H 5.144964 4.566559 6.340466 0.976651 2.465485 39 H 6.427107 4.495236 4.501501 2.331855 3.832428 40 H 6.973156 2.577306 2.611602 5.841861 5.044625 41 H 8.347281 5.199720 2.601035 4.762157 5.368722 42 H 5.781102 3.094352 5.749208 4.832956 2.128619 43 H 2.449355 6.825215 11.106874 6.073348 6.613650 44 H 7.958063 6.127097 6.627590 4.578429 3.128764 45 H 4.435178 8.713840 12.651424 6.959215 8.009390 46 H 4.893491 7.393849 10.047837 3.847217 5.988096 47 H 6.780615 10.862505 14.484504 8.413444 9.693101 48 H 7.109495 9.857000 12.293008 6.111587 8.124960 6 7 8 9 10 6 N 0.000000 7 N 5.117265 0.000000 8 N 6.985568 2.255301 0.000000 9 N 7.603008 10.710033 12.826197 0.000000 10 C 3.191384 2.945080 4.383159 10.308555 0.000000 11 C 2.483722 4.438949 5.825912 10.025457 1.556548 12 C 3.572440 2.419651 3.596791 10.386257 1.549796 13 C 4.631543 3.311429 4.125989 11.733804 1.531781 14 C 3.005289 5.365030 6.865292 10.069494 2.546800 15 C 1.297597 4.891342 6.464363 8.861670 2.529222 16 C 5.501218 4.152562 4.298448 12.859319 2.570148 17 C 5.440899 3.591818 4.417893 12.085278 2.544956 18 C 1.375836 5.982780 7.794085 6.859193 4.382550 19 C 6.832325 5.042352 4.745337 14.146980 3.860725 20 C 6.783245 4.579112 4.853167 13.434526 3.840059 21 C 6.065918 2.199278 1.324149 12.362001 3.507346 22 C 2.314975 6.420937 7.943365 7.767971 4.753122 23 C 7.360895 5.196006 4.986896 14.384493 4.326827 24 C 2.449015 6.709775 8.678946 5.391733 5.485061 25 C 6.431156 1.323528 1.353623 11.834009 4.039400 26 C 3.734809 7.910127 9.799666 4.832235 6.781907 27 C 2.828075 6.496676 8.632940 4.832435 5.530971 28 C 4.870239 8.772317 10.743667 3.509833 7.876991 29 C 4.212186 7.516938 9.686897 3.509830 6.824586 30 C 5.063535 8.599073 10.694651 2.592084 7.898142 31 C 6.457914 9.733822 11.846770 1.163544 9.214398 32 H 3.327942 4.925373 5.933714 10.930032 2.141516 33 H 2.999987 2.717623 4.209003 9.419771 2.165625 34 H 4.023528 3.298860 3.917513 11.049633 2.202774 35 H 2.764481 5.292404 7.051496 9.268902 2.819164 36 H 4.039534 5.460261 6.747582 11.021674 2.763190 37 H 3.252019 6.374523 7.830223 10.137549 3.497063 38 H 3.752566 1.945067 4.033503 9.616026 1.929756 39 H 5.199207 3.495494 4.751146 11.358110 2.709282 40 H 7.576735 5.867557 5.275025 15.005676 4.724237 41 H 7.518899 5.168299 5.456318 13.820841 4.711611 42 H 6.403659 3.227065 2.154215 12.974415 3.908369 43 H 3.358867 7.255814 8.682850 7.738122 5.766211 44 H 7.142490 2.102568 2.149698 12.021037 4.873410 45 H 4.093914 8.330778 10.071929 5.636191 7.082129 46 H 2.452406 5.729256 7.918520 5.653347 4.739174 47 H 5.837000 9.733497 11.646491 3.491130 8.862301 48 H 4.845970 7.645875 9.865108 3.491061 7.149354 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905708 3.060763 0.000000 15 C 1.502818 2.892238 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395404 3.827318 4.486855 17 C 3.561090 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404560 5.861332 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851218 5.829261 20 C 4.740911 4.791951 2.440275 4.675101 6.152065 21 C 4.803875 2.523854 3.402180 5.991618 5.401272 22 C 3.912913 4.504046 6.154575 4.781121 2.437224 23 C 5.074385 5.062535 2.795182 5.183254 6.522172 24 C 4.924596 5.528382 6.982791 5.318042 3.578056 25 C 5.570261 3.465739 4.006569 6.469771 6.135909 26 C 6.154008 6.680771 8.288423 6.583148 4.722124 27 C 5.200801 5.764183 6.971639 5.365752 4.115868 28 C 7.344293 7.807715 9.382836 7.655802 5.970290 29 C 6.562418 7.036393 8.237105 6.632462 5.501383 30 C 7.522429 7.965446 9.363151 7.679885 6.298551 31 C 8.895586 9.288216 10.656937 8.982944 7.708735 32 H 1.094772 2.806409 2.638826 2.154706 2.114095 33 H 2.845066 1.092469 3.455603 4.188158 2.618108 34 H 2.745512 1.088790 2.860914 4.219361 3.077386 35 H 2.164019 4.187901 3.522075 1.090998 2.739958 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728870 39 H 3.746292 3.881243 2.131196 3.615206 4.907566 40 H 5.161663 5.049980 3.426969 5.635888 6.479565 41 H 5.624139 5.704418 3.426537 5.380059 7.007160 42 H 4.969625 2.862383 3.711711 6.238500 5.568649 43 H 4.949647 5.364372 7.153396 5.830692 3.498193 44 H 6.419478 4.448488 4.798618 7.183236 6.978317 45 H 6.339669 6.867375 8.570081 6.883516 4.849149 46 H 4.547172 5.149644 6.111841 4.615910 3.709167 47 H 8.285593 8.719493 10.374910 8.627788 6.868246 48 H 7.027724 7.464162 8.476831 6.967824 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620638 6.751771 0.000000 19 C 1.385830 2.786141 7.983737 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440324 4.090180 6.840861 4.147666 4.709677 22 C 6.648727 7.243262 1.373378 8.011599 8.523994 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709851 1.467735 9.232583 9.085670 25 C 4.603353 4.080340 7.279780 5.198586 4.728389 26 C 9.106829 9.076649 2.508192 10.473589 10.449515 27 C 8.053832 7.461044 2.478592 9.350856 8.835715 28 C 10.293238 10.057260 3.777471 11.649738 11.440153 29 C 9.370154 8.619762 3.758572 10.646907 9.980088 30 C 10.414497 9.856388 4.267150 11.731827 11.230966 31 C 11.754100 11.065240 5.695663 13.054490 12.426880 32 H 2.755099 3.857365 4.315327 3.989274 4.830685 33 H 4.123354 4.468654 3.613370 5.446781 5.718557 34 H 2.909064 4.161000 4.714500 4.188938 5.155751 35 H 4.550458 3.809556 4.075327 5.572125 4.968416 36 H 3.361549 2.986910 5.339841 4.148420 3.837462 37 H 4.552370 4.617139 4.323417 5.521528 5.573069 38 H 3.982394 2.865928 4.858596 5.029571 4.178410 39 H 3.355177 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651743 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348572 4.590947 7.110562 3.981107 5.089838 43 H 7.567559 8.279108 2.219712 8.922200 9.548591 44 H 5.484115 4.605301 7.995040 5.958815 5.139712 45 H 9.245922 9.484267 2.740926 10.618174 10.833797 46 H 7.275082 6.488354 2.666107 8.525886 7.851142 47 H 11.234544 11.094391 4.655270 12.600883 12.476668 48 H 9.697497 8.689230 4.628206 10.915656 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711884 8.835277 0.000000 24 C 7.860945 2.536322 9.745511 0.000000 25 C 2.089868 7.649838 5.229764 8.000739 0.000000 26 C 8.956980 3.029838 11.059243 1.403628 9.169893 27 C 7.984289 3.768232 9.670135 1.403630 7.769459 28 C 10.004185 4.411477 12.148413 2.425153 10.005297 29 C 9.140261 4.951304 10.892679 2.426029 8.734083 30 C 10.089644 5.212502 12.076073 2.799650 9.809743 31 C 11.325073 6.617339 13.335419 4.228188 10.895716 32 H 4.797980 4.233726 4.857405 5.688928 5.924689 33 H 3.247195 3.775438 6.101288 4.632176 3.889984 34 H 2.645732 4.498244 5.139481 5.982724 4.132621 35 H 6.304929 4.871680 5.719024 4.864284 6.452181 36 H 5.961827 5.803173 4.322740 6.375331 6.415578 37 H 6.876242 4.697691 5.948850 5.370244 7.496905 38 H 3.670964 5.579691 5.075818 5.536917 3.128995 39 H 4.553972 7.206635 3.374994 7.310128 4.102666 40 H 4.638228 8.531018 2.164101 9.965678 5.933368 41 H 5.519531 9.390189 2.146743 9.746183 5.203536 42 H 1.080768 6.923096 4.803461 8.248621 3.149764 43 H 7.584811 1.081203 9.808189 2.945844 8.443512 44 H 3.135220 8.478615 5.778376 8.579200 1.081219 45 H 9.135704 2.738506 11.322701 2.164575 9.573092 46 H 7.326428 4.029118 8.748953 2.148171 7.002415 47 H 10.886925 5.076503 13.148642 3.409850 10.947498 48 H 9.442764 5.892875 11.027651 3.411086 8.807815 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810291 6.134501 8.076438 7.512863 8.386325 33 H 5.732466 4.912529 6.826582 6.151839 7.009443 34 H 7.025630 6.429364 8.245571 7.742282 8.564327 35 H 6.188037 4.660900 7.125909 5.841550 6.979939 36 H 7.661234 6.340422 8.715631 7.574475 8.680462 37 H 6.510339 5.573531 7.606828 6.817790 7.743582 38 H 6.875137 5.164620 7.722435 6.240726 7.449147 39 H 8.704191 6.881852 9.575601 7.946620 9.241726 40 H 11.150190 10.190979 12.375738 11.515077 12.545965 41 H 11.133130 9.364071 12.047981 10.426527 11.729431 42 H 9.280008 8.532302 10.409125 9.746204 10.623624 43 H 2.927460 4.311196 4.259348 5.312276 5.292581 44 H 9.751030 8.197571 10.478153 9.043724 10.156647 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324369 3.300741 0.000000 34 H 9.927309 2.577937 1.778456 0.000000 35 H 8.219174 3.061659 4.289987 4.727911 0.000000 36 H 9.955365 2.501114 4.743219 4.519873 1.775655 37 H 9.049411 2.483799 4.906073 4.855776 1.774296 38 H 8.614395 4.033245 2.566965 3.473979 3.487209 39 H 10.381479 4.310808 4.507700 4.621127 3.491353 40 H 13.895623 4.521080 6.125970 4.662371 6.452084 41 H 12.859535 5.808997 6.569864 6.159168 5.525963 42 H 11.906863 4.727128 3.640901 2.544183 6.712116 43 H 6.626590 5.172265 4.590854 5.263721 5.934404 44 H 11.148311 6.857773 4.779965 5.184239 7.047459 45 H 4.583061 6.842588 5.943770 7.048324 6.647941 46 H 4.597579 5.563230 4.414619 5.917245 3.817483 47 H 2.673749 8.957180 7.721322 9.091396 8.142055 48 H 2.673390 8.041714 6.638684 8.268531 6.066420 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983690 4.822041 0.000000 39 H 3.134736 4.672887 2.394300 0.000000 40 H 4.960374 6.180202 6.006814 4.954214 0.000000 41 H 4.505682 6.274822 4.731283 2.501031 4.303222 42 H 6.195789 7.016214 4.496614 5.224557 4.234950 43 H 6.849168 5.674826 6.556657 8.261317 9.376370 44 H 7.091785 8.242648 3.647720 4.459267 6.724879 45 H 7.970267 6.712425 7.409647 9.223313 11.207303 46 H 5.513757 4.974094 4.243914 5.854394 9.416683 47 H 9.700540 8.515491 8.757879 10.637962 13.290578 48 H 7.821954 7.237282 6.325835 7.910766 11.840357 41 42 43 44 45 41 H 0.000000 42 H 5.989429 0.000000 43 H 10.433079 7.587732 0.000000 44 H 5.408644 4.166922 9.274809 0.000000 45 H 11.589749 9.338257 2.281046 10.236594 0.000000 46 H 8.334830 7.937046 4.777709 7.402008 4.298911 47 H 13.105116 11.247280 4.716002 11.429515 2.459395 48 H 10.352024 10.137764 6.332131 8.997162 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352121236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809551491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2479 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2825 2635. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001134 -0.000001794 -0.000001696 2 9 0.000000751 -0.000001230 0.000000993 3 9 -0.000000778 0.000000853 0.000002717 4 8 -0.000000487 0.000000692 0.000000305 5 7 0.000000292 -0.000000771 0.000002466 6 7 0.000000301 -0.000000034 -0.000001365 7 7 -0.000000135 0.000000186 0.000002622 8 7 0.000000431 -0.000000319 0.000003911 9 7 -0.000000944 0.000001229 -0.000003412 10 6 0.000000045 -0.000000201 0.000000898 11 6 0.000000112 0.000000100 -0.000000672 12 6 0.000000680 -0.000000650 0.000001217 13 6 -0.000000198 0.000000345 0.000000798 14 6 -0.000000365 0.000000363 -0.000001312 15 6 0.000000494 -0.000000706 -0.000000736 16 6 0.000000118 -0.000000463 0.000001703 17 6 -0.000000859 0.000001101 0.000001466 18 6 0.000000250 -0.000000874 -0.000002009 19 6 0.000000116 -0.000000184 0.000001907 20 6 -0.000001160 0.000001295 0.000002100 21 6 0.000000857 -0.000001039 0.000003126 22 6 0.000001245 -0.000001546 -0.000001774 23 6 -0.000000268 0.000000792 0.000002075 24 6 0.000000396 -0.000000251 -0.000002183 25 6 -0.000000620 0.000000316 0.000003976 26 6 0.000000791 -0.000000741 -0.000002844 27 6 -0.000000438 0.000000689 -0.000002171 28 6 0.000000141 -0.000000482 -0.000002932 29 6 -0.000000695 0.000000940 -0.000002138 30 6 -0.000000321 0.000000570 -0.000002996 31 6 -0.000000477 0.000000951 -0.000003193 32 1 0.000000583 -0.000000728 -0.000000550 33 1 0.000000526 -0.000000760 0.000000926 34 1 0.000000882 -0.000001453 0.000001052 35 1 -0.000000715 0.000001123 -0.000001315 36 1 -0.000000575 0.000000848 -0.000000883 37 1 -0.000000241 0.000000391 -0.000002097 38 1 -0.000000626 0.000000905 0.000001344 39 1 -0.000001132 0.000001605 0.000001411 40 1 0.000000464 -0.000000703 0.000002052 41 1 -0.000001491 0.000002010 0.000002288 42 1 0.000000961 -0.000001443 0.000003132 43 1 0.000001629 -0.000002073 -0.000002268 44 1 -0.000000568 0.000000695 0.000004256 45 1 0.000001062 -0.000001468 -0.000003058 46 1 -0.000000608 0.000000961 -0.000001458 47 1 0.000000629 -0.000000746 -0.000003593 48 1 -0.000001187 0.000001703 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004256 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000068 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -6.37D-12 DEPred=-3.16D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.68133924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51445 0.48555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 -0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 -0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 -0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 -0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 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0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08932 -0.00000 -0.00000 0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 -0.00000 0.00000 -0.00000 -3.12660 D3 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12625 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 0.00000 -0.76867 D7 1.34107 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0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.252334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632361 2.627218 2 9 0 -3.562718 -1.019402 1.751022 3 9 0 -6.953503 -0.906466 -1.481400 4 8 0 -0.769919 0.276141 -1.203113 5 7 0 -2.139463 1.986225 0.764328 6 7 0 1.556499 -1.068162 0.257566 7 7 0 -1.855729 2.696820 -0.348924 8 7 0 -3.727035 3.486202 0.631622 9 7 0 8.614135 0.926826 -1.746314 10 6 0 -1.497961 -0.215955 -0.101462 11 6 0 -0.872969 -1.582244 0.305327 12 6 0 -1.382479 0.793795 1.068554 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802239 -2.536008 -0.888555 15 6 0 0.489482 -1.405525 0.914392 16 6 0 -3.934363 -0.804118 0.467458 17 6 0 -3.417751 -0.207612 -1.772131 18 6 0 2.656135 -0.963912 1.077844 19 6 0 -5.274463 -0.974724 0.158345 20 6 0 -4.752256 -0.367598 -2.134347 21 6 0 -3.261655 2.458888 1.325466 22 6 0 2.412125 -1.233175 2.402277 23 6 0 -5.660246 -0.748767 -1.156413 24 6 0 3.943313 -0.572075 0.491429 25 6 0 -2.836596 3.584770 -0.383119 26 6 0 5.139768 -0.644733 1.221762 27 6 0 3.983335 -0.109741 -0.833268 28 6 0 6.342745 -0.258766 0.652455 29 6 0 5.180916 0.277384 -1.414449 30 6 0 6.368268 0.205815 -0.671548 31 6 0 7.606044 0.603019 -1.263886 32 1 0 -1.530798 -2.008693 1.069479 33 1 0 -0.332067 1.063934 1.199503 34 1 0 -1.766370 0.383438 2.001131 35 1 0 -0.133945 -2.135045 -1.652026 36 1 0 -1.794040 -2.674789 -1.326893 37 1 0 -0.424283 -3.510965 -0.570049 38 1 0 -0.985780 1.225725 -1.277552 39 1 0 -2.686392 0.084282 -2.517593 40 1 0 -5.988678 -1.270797 0.917941 41 1 0 -5.088633 -0.201812 -3.152060 42 1 0 -3.687855 2.036023 2.224131 43 1 0 3.095439 -1.208795 3.239826 44 1 0 -2.900937 4.328225 -1.165531 45 1 0 5.137313 -1.016694 2.241304 46 1 0 3.057965 -0.056580 -1.396708 47 1 0 7.264295 -0.319312 1.222367 48 1 0 5.204653 0.636791 -2.438276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545413 4.266741 6.301803 0.000000 5 N 4.998337 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058259 4.821433 7 N 5.869587 4.597161 6.344562 2.787169 1.350844 8 N 7.094652 4.645484 5.845552 4.734478 2.188133 9 N 9.345174 12.817757 15.677451 9.422256 11.093489 10 C 3.815705 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593706 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109466 6.391003 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255428 9.944756 4.298644 5.639092 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557355 21 C 5.884146 3.517135 5.730082 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040067 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624118 11.079010 5.079911 6.604509 25 C 7.016475 5.126423 6.190827 3.986298 2.087577 26 C 4.702662 8.726612 12.394466 6.453869 7.753605 27 C 4.966884 8.028011 10.984957 4.783211 6.665886 28 C 6.077045 9.995180 13.481953 7.370159 8.774985 29 C 6.285577 9.388983 12.192215 5.954586 7.826567 30 C 6.759460 10.295362 13.392632 7.158297 8.809828 31 C 8.183991 11.681745 14.639203 8.382558 10.049965 32 H 2.797389 2.360486 6.093243 3.311205 4.052525 33 H 3.241218 3.883500 7.410340 2.566106 2.075254 34 H 3.293691 2.292898 6.379515 3.357321 2.058593 35 H 4.400847 4.958012 6.931442 2.533733 5.181286 36 H 4.822376 3.916898 5.456271 3.126041 5.120310 37 H 3.893467 4.630878 7.088349 3.855179 5.911134 38 H 5.144982 4.566560 6.340466 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781114 3.094368 5.749230 4.832964 2.128620 43 H 2.449356 6.825208 11.106872 6.073362 6.613656 44 H 7.958083 6.127100 6.627597 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959225 8.009397 46 H 4.893490 7.393827 10.047834 3.847191 5.988020 47 H 6.780615 10.862495 14.484504 8.413447 9.693088 48 H 7.109494 9.856976 12.293006 6.111562 8.124880 6 7 8 9 10 6 N 0.000000 7 N 5.117247 0.000000 8 N 6.985548 2.255300 0.000000 9 N 7.603008 10.709977 12.826124 0.000000 10 C 3.191376 2.945079 4.383166 10.308538 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572419 2.419651 3.596791 10.386215 1.549796 13 C 4.631539 3.311428 4.126003 11.733793 1.531782 14 C 3.005297 5.365029 6.865303 10.069512 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298462 12.859306 2.570148 17 C 5.440899 3.591817 4.417912 12.085275 2.544956 18 C 1.375836 5.982770 7.794067 6.859192 4.382546 19 C 6.832322 5.042350 4.745354 14.146970 3.860726 20 C 6.783246 4.579111 4.853188 13.434526 3.840059 21 C 6.065897 2.199277 1.324150 12.361935 3.507353 22 C 2.314976 6.420945 7.943363 7.767969 4.753127 23 C 7.360894 5.196003 4.986916 14.384489 4.326827 24 C 2.449016 6.709751 8.678912 5.391732 5.485053 25 C 6.431138 1.323528 1.353623 11.833943 4.039404 26 C 3.734808 7.910121 9.799647 4.832235 6.781904 27 C 2.828078 6.496618 8.632874 4.832435 5.530952 28 C 4.870238 8.772299 10.743635 3.509834 7.876985 29 C 4.212188 7.516873 9.686821 3.509829 6.824567 30 C 5.063535 8.599030 10.694593 2.592083 7.898129 31 C 6.457914 9.733771 11.846703 1.163544 9.214382 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999960 2.717626 4.209000 9.419722 2.165626 34 H 4.023508 3.298860 3.917513 11.049592 2.202773 35 H 2.764485 5.292403 7.051507 9.268918 2.819166 36 H 4.039539 5.460257 6.747597 11.021690 2.763189 37 H 3.252035 6.374521 7.830232 10.137582 3.497063 38 H 3.752558 1.945065 4.033507 9.615999 1.929756 39 H 5.199208 3.495494 4.751163 11.358110 2.709281 40 H 7.576731 5.867555 5.275040 15.005664 4.724237 41 H 7.518902 5.168298 5.456340 13.820846 4.711611 42 H 6.403639 3.227065 2.154215 12.974347 3.908378 43 H 3.358867 7.255826 8.682850 7.738118 5.766217 44 H 7.142474 2.102567 2.149697 12.020969 4.873413 45 H 4.093910 8.330792 10.071932 5.636192 7.082132 46 H 2.452412 5.729176 7.918438 5.653347 4.739148 47 H 5.836998 9.733490 11.646469 3.491130 8.862298 48 H 4.845973 7.645789 9.865012 3.491060 7.149329 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486853 17 C 3.561090 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404545 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523855 3.402193 5.991628 5.401269 22 C 3.912913 4.504047 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528358 6.982786 5.318050 3.578056 25 C 5.570263 3.465740 4.006575 6.469776 6.135909 26 C 6.154006 6.680759 8.288422 6.583146 4.722123 27 C 5.200803 5.764136 6.971628 5.365776 4.115869 28 C 7.344292 7.807696 9.382832 7.655805 5.970289 29 C 6.562421 7.036344 8.237093 6.632487 5.501385 30 C 7.522430 7.965410 9.363143 7.679900 6.298551 31 C 8.895586 9.288176 10.656927 8.982961 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077379 35 H 2.164019 4.187898 3.522084 1.090998 2.739957 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881243 2.131195 3.615207 4.907569 40 H 5.161664 5.049980 3.426969 5.635897 6.479562 41 H 5.624140 5.704419 3.426537 5.380065 7.007163 42 H 4.969632 2.862384 3.711728 6.238514 5.568645 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798623 7.183240 6.978317 45 H 6.339664 6.867380 8.570082 6.883503 4.849146 46 H 4.547177 5.149583 6.111826 4.615946 3.709170 47 H 8.285591 8.719482 10.374908 8.627786 6.868245 48 H 7.027728 7.464102 8.476816 6.967857 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090195 6.840842 4.147681 4.709694 22 C 6.648724 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881130 7.709851 1.467735 9.232577 9.085672 25 C 4.603358 4.080350 7.279768 5.198592 4.728399 26 C 9.106824 9.076652 2.508191 10.473584 10.449517 27 C 8.053819 7.461040 2.478592 9.350846 8.835714 28 C 10.293230 10.057262 3.777471 11.649733 11.440156 29 C 9.370140 8.619758 3.758572 10.646896 9.980088 30 C 10.414485 9.856387 4.267150 11.731819 11.230967 31 C 11.754088 11.065237 5.695662 13.054481 12.426881 32 H 2.755096 3.857361 4.315327 3.989271 4.830681 33 H 4.123354 4.468656 3.613351 5.446781 5.718559 34 H 2.909061 4.160998 4.714484 4.188935 5.155749 35 H 4.550468 3.809567 4.075327 5.572138 4.968430 36 H 3.361561 2.986911 5.339842 4.148434 3.837467 37 H 4.552374 4.617141 4.323425 5.521533 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348591 4.590965 7.110540 3.981129 5.089860 43 H 7.567556 8.279114 2.219712 8.922196 9.548595 44 H 5.484119 4.605309 7.995029 5.958820 5.139721 45 H 9.245920 9.484271 2.740925 10.618171 10.833800 46 H 7.275066 6.488347 2.666107 8.525875 7.851140 47 H 11.234539 11.094394 4.655269 12.600879 12.476672 48 H 9.697480 8.689223 4.628207 10.915644 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711901 8.835276 0.000000 24 C 7.860911 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229772 8.000711 0.000000 26 C 8.956960 3.029838 11.059243 1.403628 9.169882 27 C 7.984226 3.768230 9.670131 1.403630 7.769396 28 C 10.004154 4.411477 12.148412 2.425153 10.005273 29 C 9.140191 4.951302 10.892674 2.426029 8.734011 30 C 10.089589 5.212500 12.076070 2.799649 9.809692 31 C 11.325011 6.617337 13.335416 4.228188 10.895656 32 H 4.797986 4.233725 4.857401 5.688929 5.924692 33 H 3.247191 3.775442 6.101288 4.632145 3.889984 34 H 2.645731 4.498241 5.139478 5.982699 4.132621 35 H 6.304938 4.871675 5.719039 4.864289 6.452188 36 H 5.961840 5.803170 4.322751 6.375337 6.415583 37 H 6.876249 4.697687 5.948855 5.370261 7.496910 38 H 3.670967 5.579704 5.075817 5.536908 3.128997 39 H 4.553985 7.206643 3.374994 7.310131 4.102676 40 H 4.638241 8.531012 2.164101 9.965670 5.933373 41 H 5.519548 9.390194 2.146743 9.746187 5.203547 42 H 1.080768 6.923087 4.803484 8.248585 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443521 44 H 3.135220 8.478623 5.778383 8.579173 1.081219 45 H 9.135705 2.738508 11.322701 2.164574 9.573103 46 H 7.326351 4.029116 8.748947 2.148171 7.002332 47 H 10.886902 5.076503 13.148641 3.409850 10.947486 48 H 9.442677 5.892872 11.027645 3.411086 8.807720 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512866 8.386326 33 H 5.732453 4.912470 6.826559 6.151779 7.009400 34 H 7.025617 6.429320 8.245551 7.742236 8.564292 35 H 6.188032 4.660924 7.125909 5.841575 6.979952 36 H 7.661232 6.340442 8.715633 7.574496 8.680474 37 H 6.510341 5.573572 7.606838 6.817833 7.743610 38 H 6.875139 5.164588 7.722431 6.240692 7.449126 39 H 8.704196 6.881850 9.575605 7.946619 9.241727 40 H 11.150183 10.190968 12.375730 11.515066 12.545954 41 H 11.133135 9.364074 12.047987 10.426531 11.729436 42 H 9.279985 8.532241 10.409090 9.746136 10.623569 43 H 2.927461 4.311192 4.259347 5.312271 5.292577 44 H 9.751021 8.197508 10.478130 9.043650 10.156595 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324321 3.300743 0.000000 34 H 9.927270 2.577937 1.778457 0.000000 35 H 8.219189 3.061658 4.289981 4.727909 0.000000 36 H 9.955379 2.501116 4.743216 4.519874 1.775655 37 H 9.049443 2.483797 4.906070 4.855774 1.774296 38 H 8.614371 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310804 4.507702 4.621125 3.491362 40 H 13.895611 4.521078 6.125969 4.662368 6.452097 41 H 12.859540 5.808993 6.569866 6.159166 5.525978 42 H 11.906801 4.727139 3.640897 2.544183 6.712129 43 H 6.626586 5.172264 4.590862 5.263721 5.934398 44 H 11.148250 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842583 5.943776 7.048326 6.647924 46 H 4.597579 5.563234 4.414542 5.917190 3.817524 47 H 2.673750 8.957178 7.721308 9.091383 8.142049 48 H 2.673390 8.041718 6.638611 8.268475 6.066456 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822041 0.000000 39 H 3.134730 4.672887 2.394300 0.000000 40 H 4.960390 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195809 7.016225 4.496618 5.224573 4.234971 43 H 6.849165 5.674820 6.556672 8.261326 9.376363 44 H 7.091788 8.242652 3.647722 4.459277 6.724883 45 H 7.970255 6.712410 7.409660 9.223319 11.207298 46 H 5.513787 4.974152 4.243864 5.854389 9.416671 47 H 9.700537 8.515493 8.757881 10.637968 13.290571 48 H 7.821984 7.237338 6.325787 7.910761 11.840344 41 42 43 44 45 41 H 0.000000 42 H 5.989450 0.000000 43 H 10.433085 7.587724 0.000000 44 H 5.408654 4.166922 9.274820 0.000000 45 H 11.589753 9.338253 2.281052 10.236608 0.000000 46 H 8.334832 7.936974 4.777704 7.401923 4.298911 47 H 13.105123 11.247253 4.716003 11.429505 2.459395 48 H 10.352027 10.137681 6.332126 8.997063 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354168137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811598919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3189 643. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3425 3154. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001256 -0.000001731 -0.000001465 2 9 0.000000859 -0.000001235 0.000001115 3 9 -0.000000636 0.000000880 0.000002735 4 8 -0.000000568 0.000000752 0.000000536 5 7 0.000000363 -0.000000530 0.000002301 6 7 0.000000113 -0.000000178 -0.000001437 7 7 -0.000000212 0.000000243 0.000002695 8 7 0.000000179 -0.000000454 0.000004116 9 7 -0.000000803 0.000001244 -0.000003454 10 6 0.000000024 0.000000020 0.000000642 11 6 0.000000191 -0.000000218 -0.000000631 12 6 0.000000542 -0.000000739 0.000001236 13 6 -0.000000148 0.000000280 0.000001098 14 6 -0.000000369 0.000000556 -0.000001275 15 6 0.000000448 -0.000000618 -0.000001081 16 6 0.000000183 -0.000000380 0.000001365 17 6 -0.000000876 0.000001123 0.000001450 18 6 0.000000543 -0.000000691 -0.000001894 19 6 0.000000052 -0.000000192 0.000001853 20 6 -0.000001004 0.000001330 0.000002074 21 6 0.000000612 -0.000000964 0.000003231 22 6 0.000001146 -0.000001589 -0.000001862 23 6 -0.000000531 0.000000691 0.000002177 24 6 0.000000284 -0.000000279 -0.000002218 25 6 -0.000000112 0.000000143 0.000003734 26 6 0.000000623 -0.000000749 -0.000002822 27 6 -0.000000382 0.000000598 -0.000001973 28 6 0.000000313 -0.000000334 -0.000003216 29 6 -0.000000565 0.000000968 -0.000002187 30 6 -0.000000246 0.000000540 -0.000002911 31 6 -0.000000768 0.000000873 -0.000003087 32 1 0.000000541 -0.000000740 -0.000000568 33 1 0.000000546 -0.000000813 0.000000891 34 1 0.000000943 -0.000001371 0.000001109 35 1 -0.000000752 0.000001078 -0.000001313 36 1 -0.000000585 0.000000841 -0.000000894 37 1 -0.000000222 0.000000364 -0.000002098 38 1 -0.000000613 0.000000830 0.000001319 39 1 -0.000001176 0.000001621 0.000001371 40 1 0.000000469 -0.000000702 0.000002028 41 1 -0.000001477 0.000002010 0.000002310 42 1 0.000001014 -0.000001532 0.000003131 43 1 0.000001579 -0.000002114 -0.000002239 44 1 -0.000000608 0.000000738 0.000004258 45 1 0.000001076 -0.000001432 -0.000003065 46 1 -0.000000659 0.000000942 -0.000001463 47 1 0.000000581 -0.000000730 -0.000003611 48 1 -0.000001170 0.000001652 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004258 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000025 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -3.50D-11 DEPred=-2.25D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.88781859D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.847248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632336 2.627222 2 9 0 -3.562723 -1.019418 1.751014 3 9 0 -6.953494 -0.906474 -1.481423 4 8 0 -0.769916 0.276161 -1.203097 5 7 0 -2.139480 1.986225 0.764347 6 7 0 1.556504 -1.068157 0.257566 7 7 0 -1.855743 2.696830 -0.348897 8 7 0 -3.727066 3.486187 0.631636 9 7 0 8.614148 0.926779 -1.746334 10 6 0 -1.497962 -0.215945 -0.101453 11 6 0 -0.872965 -1.582235 0.305329 12 6 0 -1.382492 0.793797 1.068569 13 6 0 -2.971771 -0.418655 -0.466350 14 6 0 -0.802232 -2.535992 -0.888559 15 6 0 0.489486 -1.405513 0.914393 16 6 0 -3.934364 -0.804126 0.467450 17 6 0 -3.417744 -0.207598 -1.772132 18 6 0 2.656139 -0.963902 1.077844 19 6 0 -5.274461 -0.974737 0.158329 20 6 0 -4.752246 -0.367588 -2.134355 21 6 0 -3.261683 2.458873 1.325477 22 6 0 2.412127 -1.233154 2.402279 23 6 0 -5.660239 -0.748771 -1.156429 24 6 0 3.943319 -0.572075 0.491427 25 6 0 -2.836618 3.584771 -0.383096 26 6 0 5.139770 -0.644706 1.221768 27 6 0 3.983347 -0.109777 -0.833284 28 6 0 6.342749 -0.258751 0.652457 29 6 0 5.180929 0.277335 -1.414470 30 6 0 6.368277 0.205793 -0.671560 31 6 0 7.606055 0.602983 -1.263902 32 1 0 -1.530793 -2.008690 1.069478 33 1 0 -0.332081 1.063942 1.199525 34 1 0 -1.766385 0.383433 2.001142 35 1 0 -0.133942 -2.135021 -1.652029 36 1 0 -1.794033 -2.674777 -1.326895 37 1 0 -0.424269 -3.510948 -0.570059 38 1 0 -0.985782 1.225745 -1.277532 39 1 0 -2.686384 0.084306 -2.517588 40 1 0 -5.988678 -1.270821 0.917920 41 1 0 -5.088620 -0.201796 -3.152068 42 1 0 -3.687887 2.035997 2.224135 43 1 0 3.095440 -1.208770 3.239829 44 1 0 -2.900958 4.328231 -1.165503 45 1 0 5.137311 -1.016637 2.241321 46 1 0 3.057980 -0.056636 -1.396730 47 1 0 7.264295 -0.319277 1.222375 48 1 0 5.204670 0.636713 -2.438306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771411 4.686014 0.000000 4 O 4.545401 4.266740 6.301803 0.000000 5 N 4.998324 3.468865 6.048629 2.944632 0.000000 6 N 2.562168 5.332846 8.687363 3.058261 4.821449 7 N 5.869572 4.597163 6.344563 2.787169 1.350844 8 N 7.094641 4.645482 5.845539 4.734474 2.188133 9 N 9.345175 12.817773 15.677450 9.422264 11.093532 10 C 3.815697 2.887983 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373536 2.395747 3.814271 12 C 3.593694 2.916657 6.358415 2.409080 1.444807 13 C 4.998473 2.372098 4.137929 2.423578 2.826795 14 C 3.952762 4.109459 6.390997 2.829874 4.997077 15 C 1.749151 4.155647 7.834980 2.982933 4.293933 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233377 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255437 9.944757 4.298640 5.639104 19 C 6.554960 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557352 21 C 5.884137 3.517132 5.730071 4.167352 1.340747 22 C 1.712500 6.014039 10.144196 5.040057 5.810710 23 C 7.506176 3.595282 1.342758 4.996791 4.854412 24 C 3.975697 7.624129 11.079011 5.079912 6.604531 25 C 7.016461 5.126423 6.190821 3.986296 2.087577 26 C 4.702662 8.726621 12.394467 6.453864 7.753614 27 C 4.966885 8.028027 10.984957 4.783223 6.665933 28 C 6.077046 9.995190 13.481953 7.370157 8.775002 29 C 6.285578 9.388999 12.192215 5.954598 7.826617 30 C 6.759461 10.295376 13.392632 7.158302 8.809864 31 C 8.183992 11.681760 14.639202 8.382565 10.050006 32 H 2.797391 2.360486 6.093247 3.311205 4.052524 33 H 3.241201 3.883500 7.410339 2.566105 2.075254 34 H 3.293683 2.292899 6.379515 3.357321 2.058593 35 H 4.400854 4.958005 6.931430 2.533733 5.181286 36 H 4.822381 3.916887 5.456263 3.126048 5.120309 37 H 3.893479 4.630874 7.088346 3.855179 5.911134 38 H 5.144968 4.566561 6.340466 0.976652 2.465485 39 H 6.427109 4.495236 4.501501 2.331854 3.832427 40 H 6.973157 2.577306 2.611602 5.841861 5.044626 41 H 8.347283 5.199720 2.601035 4.762156 5.368721 42 H 5.781107 3.094361 5.749215 4.832959 2.128620 43 H 2.449356 6.825215 11.106875 6.073351 6.613653 44 H 7.958068 6.127100 6.627593 4.578430 3.128764 45 H 4.435178 8.713840 12.651424 6.959216 8.009390 46 H 4.893491 7.393846 10.047835 3.847211 5.988082 47 H 6.780615 10.862504 14.484504 8.413443 9.693097 48 H 7.109495 9.856996 12.293006 6.111581 8.124944 6 7 8 9 10 6 N 0.000000 7 N 5.117260 0.000000 8 N 6.985563 2.255301 0.000000 9 N 7.603008 10.710019 12.826179 0.000000 10 C 3.191382 2.945080 4.383162 10.308550 0.000000 11 C 2.483722 4.438948 5.825914 10.025456 1.556547 12 C 3.572435 2.419651 3.596791 10.386249 1.549796 13 C 4.631542 3.311429 4.125995 11.733800 1.531782 14 C 3.005291 5.365030 6.865296 10.069497 2.546800 15 C 1.297597 4.891341 6.464364 8.861670 2.529222 16 C 5.501217 4.152563 4.298455 12.859316 2.570148 17 C 5.440898 3.591817 4.417899 12.085276 2.544956 18 C 1.375836 5.982777 7.794081 6.859193 4.382549 19 C 6.832324 5.042353 4.745345 14.146977 3.860725 20 C 6.783245 4.579111 4.853173 13.434524 3.840059 21 C 6.065913 2.199278 1.324150 12.361986 3.507349 22 C 2.314976 6.420939 7.943365 7.767970 4.753124 23 C 7.360894 5.196005 4.986903 14.384491 4.326827 24 C 2.449015 6.709769 8.678937 5.391732 5.485059 25 C 6.431151 1.323528 1.353623 11.833992 4.039402 26 C 3.734809 7.910124 9.799659 4.832235 6.781905 27 C 2.828076 6.496664 8.632926 4.832435 5.530966 28 C 4.870239 8.772311 10.743657 3.509833 7.876989 29 C 4.212186 7.516924 9.686880 3.509829 6.824582 30 C 5.063535 8.599063 10.694637 2.592083 7.898139 31 C 6.457913 9.733809 11.846753 1.163544 9.214394 32 H 3.327942 4.925373 5.933717 10.930032 2.141516 33 H 2.999981 2.717624 4.209002 9.419762 2.165626 34 H 4.023525 3.298860 3.917513 11.049627 2.202774 35 H 2.764482 5.292403 7.051500 9.268904 2.819164 36 H 4.039535 5.460261 6.747588 11.021677 2.763190 37 H 3.252023 6.374523 7.830226 10.137555 3.497063 38 H 3.752563 1.945066 4.033504 9.616018 1.929756 39 H 5.199206 3.495492 4.751150 11.358108 2.709282 40 H 7.576735 5.867558 5.275033 15.005673 4.724237 41 H 7.518900 5.168297 5.456323 13.820840 4.711611 42 H 6.403655 3.227065 2.154215 12.974400 3.908373 43 H 3.358867 7.255817 8.682850 7.738121 5.766213 44 H 7.142485 2.102567 2.149698 12.021019 4.873412 45 H 4.093913 8.330778 10.071926 5.636191 7.082129 46 H 2.452407 5.729240 7.918504 5.653347 4.739169 47 H 5.837000 9.733493 11.646482 3.491130 8.862299 48 H 4.845970 7.645857 9.865087 3.491060 7.149348 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854951 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827319 4.486855 17 C 3.561091 3.635193 1.395888 3.611513 4.890692 18 C 3.665200 4.404558 5.861331 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851219 5.829261 20 C 4.740912 4.791951 2.440275 4.675104 6.152066 21 C 4.803877 2.523854 3.402185 5.991622 5.401272 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074386 5.062535 2.795182 5.183257 6.522172 24 C 4.924596 5.528377 6.982789 5.318043 3.578056 25 C 5.570262 3.465740 4.006572 6.469773 6.135909 26 C 6.154008 6.680768 8.288423 6.583148 4.722124 27 C 5.200801 5.764175 6.971636 5.365756 4.115868 28 C 7.344293 7.807711 9.382835 7.655802 5.970290 29 C 6.562419 7.036384 8.237102 6.632466 5.501383 30 C 7.522429 7.965439 9.363149 7.679888 6.298551 31 C 8.895585 9.288208 10.656934 8.982947 7.708734 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618106 34 H 2.745511 1.088790 2.860912 4.219360 3.077385 35 H 2.164019 4.187900 3.522076 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728870 39 H 3.746293 3.881242 2.131195 3.615208 4.907567 40 H 5.161663 5.049980 3.426969 5.635889 6.479565 41 H 5.624140 5.704417 3.426537 5.380062 7.007161 42 H 4.969629 2.862384 3.711718 6.238506 5.568650 43 H 4.949647 5.364375 7.153398 5.830690 3.498193 44 H 6.419479 4.448488 4.798620 7.183238 6.978317 45 H 6.339668 6.867376 8.570081 6.883514 4.849149 46 H 4.547173 5.149633 6.111838 4.615916 3.709167 47 H 8.285592 8.719490 10.374909 8.627788 6.868246 48 H 7.027724 7.464151 8.476827 6.967830 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440330 4.090184 6.840857 4.147672 4.709682 22 C 6.648727 7.243264 1.373378 8.011600 8.523996 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881136 7.709850 1.467735 9.232582 9.085670 25 C 4.603356 4.080342 7.279777 5.198590 4.728392 26 C 9.106828 9.076649 2.508192 10.473588 10.449515 27 C 8.053829 7.461042 2.478592 9.350854 8.835714 28 C 10.293236 10.057260 3.777471 11.649737 11.440153 29 C 9.370151 8.619760 3.758572 10.646904 9.980087 30 C 10.414494 9.856387 4.267150 11.731825 11.230965 31 C 11.754097 11.065238 5.695663 13.054487 12.426879 32 H 2.755098 3.857365 4.315327 3.989274 4.830686 33 H 4.123354 4.468655 3.613366 5.446781 5.718558 34 H 2.909062 4.160998 4.714499 4.188936 5.155748 35 H 4.550459 3.809559 4.075326 5.572127 4.968419 36 H 3.361551 2.986912 5.339841 4.148423 3.837465 37 H 4.552370 4.617141 4.323418 5.521529 5.573071 38 H 3.982395 2.865927 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651742 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348580 4.590952 7.110559 3.981116 5.089845 43 H 7.567560 8.279110 2.219712 8.922201 9.548593 44 H 5.484118 4.605303 7.995036 5.958819 5.139714 45 H 9.245922 9.484267 2.740926 10.618174 10.833797 46 H 7.275079 6.488352 2.666107 8.525884 7.851141 47 H 11.234543 11.094391 4.655270 12.600882 12.476668 48 H 9.697493 8.689227 4.628206 10.915653 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711890 8.835277 0.000000 24 C 7.860938 2.536323 9.745511 0.000000 25 C 2.089868 7.649839 5.229767 8.000731 0.000000 26 C 8.956974 3.029838 11.059243 1.403628 9.169888 27 C 7.984276 3.768232 9.670134 1.403630 7.769445 28 C 10.004177 4.411477 12.148412 2.425153 10.005289 29 C 9.140247 4.951304 10.892677 2.426029 8.734067 30 C 10.089632 5.212502 12.076071 2.799649 9.809730 31 C 11.325058 6.617339 13.335417 4.228188 10.895701 32 H 4.797982 4.233726 4.857405 5.688928 5.924691 33 H 3.247193 3.775439 6.101288 4.632170 3.889984 34 H 2.645731 4.498246 5.139479 5.982721 4.132621 35 H 6.304932 4.871679 5.719027 4.864284 6.452183 36 H 5.961832 5.803172 4.322743 6.375332 6.415581 37 H 6.876245 4.697689 5.948852 5.370247 7.496907 38 H 3.670965 5.579694 5.075818 5.536913 3.128995 39 H 4.553975 7.206637 3.374994 7.310128 4.102668 40 H 4.638234 8.531018 2.164101 9.965677 5.933371 41 H 5.519535 9.390191 2.146743 9.746183 5.203538 42 H 1.080768 6.923096 4.803469 8.248614 3.149764 43 H 7.584812 1.081203 9.808191 2.945844 8.443515 44 H 3.135220 8.478617 5.778379 8.579192 1.081219 45 H 9.135702 2.738506 11.322701 2.164575 9.573091 46 H 7.326414 4.029118 8.748951 2.148171 7.002398 47 H 10.886917 5.076503 13.148641 3.409850 10.947492 48 H 9.442747 5.892874 11.027648 3.411086 8.807795 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810291 6.134501 8.076438 7.512863 8.386325 33 H 5.732463 4.912519 6.826577 6.151829 7.009435 34 H 7.025629 6.429357 8.245568 7.742275 8.564322 35 H 6.188037 4.660904 7.125909 5.841554 6.979942 36 H 7.661234 6.340425 8.715632 7.574479 8.680464 37 H 6.510340 5.573538 7.606830 6.817798 7.743588 38 H 6.875135 5.164612 7.722432 6.240718 7.449141 39 H 8.704191 6.881850 9.575600 7.946618 9.241724 40 H 11.150189 10.190977 12.375736 11.515075 12.545963 41 H 11.133130 9.364070 12.047981 10.426526 11.729431 42 H 9.280003 8.532291 10.409116 9.746191 10.623612 43 H 2.927460 4.311196 4.259348 5.312275 5.292580 44 H 9.751025 8.197557 10.478144 9.043707 10.156633 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878452 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324360 3.300740 0.000000 34 H 9.927303 2.577936 1.778456 0.000000 35 H 8.219177 3.061659 4.289987 4.727910 0.000000 36 H 9.955367 2.501114 4.743219 4.519872 1.775655 37 H 9.049417 2.483799 4.906072 4.855775 1.774296 38 H 8.614388 4.033245 2.566967 3.473979 3.487209 39 H 10.381477 4.310809 4.507700 4.621125 3.491356 40 H 13.895620 4.521080 6.125970 4.662369 6.452086 41 H 12.859534 5.808998 6.569865 6.159165 5.525967 42 H 11.906849 4.727132 3.640900 2.544183 6.712121 43 H 6.626589 5.172265 4.590856 5.263725 5.934402 44 H 11.148295 6.857774 4.779966 5.184239 7.047461 45 H 4.583061 6.842587 5.943770 7.048326 6.647938 46 H 4.597579 5.563230 4.414607 5.917236 3.817490 47 H 2.673749 8.957180 7.721318 9.091395 8.142054 48 H 2.673390 8.041714 6.638671 8.268522 6.066426 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983689 4.822041 0.000000 39 H 3.134738 4.672889 2.394299 0.000000 40 H 4.960377 6.180202 6.006814 4.954214 0.000000 41 H 4.505685 6.274825 4.731283 2.501031 4.303222 42 H 6.195796 7.016218 4.496615 5.224562 4.234959 43 H 6.849167 5.674823 6.556660 8.261319 9.376370 44 H 7.091788 8.242650 3.647721 4.459268 6.724883 45 H 7.970266 6.712423 7.409648 9.223313 11.207303 46 H 5.513762 4.974104 4.243904 5.854392 9.416680 47 H 9.700540 8.515492 8.757877 10.637961 13.290577 48 H 7.821959 7.237292 6.325824 7.910763 11.840354 41 42 43 44 45 41 H 0.000000 42 H 5.989435 0.000000 43 H 10.433082 7.587732 0.000000 44 H 5.408646 4.166922 9.274811 0.000000 45 H 11.589749 9.338255 2.281046 10.236593 0.000000 46 H 8.334829 7.937033 4.777708 7.401990 4.298911 47 H 13.105116 11.247273 4.716002 11.429508 2.459395 48 H 10.352023 10.137748 6.332131 8.997140 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351260270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0808690781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3146 2868. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3065 378. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001185 -0.000001772 -0.000001560 2 9 0.000000779 -0.000001203 0.000000912 3 9 -0.000000779 0.000000860 0.000002708 4 8 -0.000000550 0.000000741 0.000000438 5 7 0.000000371 -0.000000732 0.000002455 6 7 0.000000262 -0.000000084 -0.000001353 7 7 -0.000000185 0.000000151 0.000002674 8 7 0.000000454 -0.000000369 0.000003884 9 7 -0.000000893 0.000001248 -0.000003416 10 6 0.000000005 -0.000000097 0.000000732 11 6 0.000000154 -0.000000036 -0.000000583 12 6 0.000000560 -0.000000672 0.000001186 13 6 -0.000000246 0.000000290 0.000001008 14 6 -0.000000377 0.000000450 -0.000001293 15 6 0.000000498 -0.000000673 -0.000000942 16 6 0.000000239 -0.000000429 0.000001620 17 6 -0.000000840 0.000001101 0.000001501 18 6 0.000000355 -0.000000801 -0.000001923 19 6 0.000000146 -0.000000180 0.000001924 20 6 -0.000001075 0.000001322 0.000002045 21 6 0.000000746 -0.000000955 0.000003127 22 6 0.000001243 -0.000001541 -0.000001920 23 6 -0.000000379 0.000000744 0.000002129 24 6 0.000000274 -0.000000277 -0.000002199 25 6 -0.000000563 0.000000326 0.000003936 26 6 0.000000708 -0.000000759 -0.000002844 27 6 -0.000000421 0.000000640 -0.000002035 28 6 0.000000228 -0.000000457 -0.000002971 29 6 -0.000000771 0.000000972 -0.000002228 30 6 -0.000000350 0.000000521 -0.000002876 31 6 -0.000000417 0.000000965 -0.000003250 32 1 0.000000560 -0.000000733 -0.000000578 33 1 0.000000555 -0.000000777 0.000000909 34 1 0.000000918 -0.000001414 0.000001088 35 1 -0.000000720 0.000001106 -0.000001327 36 1 -0.000000591 0.000000845 -0.000000896 37 1 -0.000000228 0.000000365 -0.000002093 38 1 -0.000000607 0.000000862 0.000001324 39 1 -0.000001148 0.000001610 0.000001377 40 1 0.000000453 -0.000000699 0.000002040 41 1 -0.000001485 0.000002006 0.000002297 42 1 0.000001001 -0.000001503 0.000003143 43 1 0.000001587 -0.000002098 -0.000002254 44 1 -0.000000566 0.000000675 0.000004283 45 1 0.000001071 -0.000001456 -0.000003075 46 1 -0.000000617 0.000000959 -0.000001449 47 1 0.000000614 -0.000000739 -0.000003619 48 1 -0.000001159 0.000001695 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004283 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000048 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 4.14D-11 DEPred=-4.85D-12 R=-8.54D+00 Trust test=-8.54D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.49177445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96804 0.00000 0.00000 0.00004 0.00004 -2.96800 D90 0.17557 0.00000 0.00000 0.00004 0.00004 0.17561 D91 0.18806 0.00000 0.00000 0.00005 0.00005 0.18810 D92 -2.95152 0.00000 0.00000 0.00005 0.00005 -2.95147 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.202919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632392 2.627215 2 9 0 -3.562714 -1.019388 1.751030 3 9 0 -6.953513 -0.906454 -1.481376 4 8 0 -0.769920 0.276116 -1.203130 5 7 0 -2.139442 1.986224 0.764306 6 7 0 1.556493 -1.068168 0.257567 7 7 0 -1.855711 2.696807 -0.348954 8 7 0 -3.726996 3.486222 0.631605 9 7 0 8.614117 0.926881 -1.746293 10 6 0 -1.497959 -0.215967 -0.101470 11 6 0 -0.872973 -1.582256 0.305327 12 6 0 -1.382466 0.793791 1.068537 13 6 0 -2.971775 -0.418666 -0.466350 14 6 0 -0.802247 -2.536028 -0.888549 15 6 0 0.489478 -1.405540 0.914392 16 6 0 -3.934363 -0.804110 0.467466 17 6 0 -3.417758 -0.207626 -1.772131 18 6 0 2.656130 -0.963924 1.077844 19 6 0 -5.274466 -0.974710 0.158361 20 6 0 -4.752265 -0.367606 -2.134339 21 6 0 -3.261622 2.458907 1.325453 22 6 0 2.412123 -1.233201 2.402275 23 6 0 -5.660253 -0.748760 -1.156398 24 6 0 3.943306 -0.572075 0.491433 25 6 0 -2.836568 3.584770 -0.383146 26 6 0 5.139766 -0.644760 1.221756 27 6 0 3.983321 -0.109700 -0.833251 28 6 0 6.342740 -0.258780 0.652454 29 6 0 5.180899 0.277438 -1.414427 30 6 0 6.368256 0.205843 -0.671535 31 6 0 7.606029 0.603062 -1.263869 32 1 0 -1.530805 -2.008697 1.069481 33 1 0 -0.332052 1.063923 1.199482 34 1 0 -1.766358 0.383442 2.001117 35 1 0 -0.133948 -2.135074 -1.652020 36 1 0 -1.794048 -2.674805 -1.326889 37 1 0 -0.424299 -3.510986 -0.570036 38 1 0 -0.985777 1.225702 -1.277575 39 1 0 -2.686400 0.084257 -2.517598 40 1 0 -5.988679 -1.270773 0.917963 41 1 0 -5.088647 -0.201826 -3.152052 42 1 0 -3.687818 2.036055 2.224126 43 1 0 3.095439 -1.208825 3.239823 44 1 0 -2.900907 4.328219 -1.165563 45 1 0 5.137315 -1.016756 2.241285 46 1 0 3.057948 -0.056519 -1.396684 47 1 0 7.264293 -0.319347 1.222357 48 1 0 5.204631 0.636878 -2.438243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545427 4.266742 6.301802 0.000000 5 N 4.998353 3.468866 6.048632 2.944633 0.000000 6 N 2.562168 5.332831 8.687363 3.058257 4.821414 7 N 5.869606 4.597162 6.344560 2.787168 1.350844 8 N 7.094667 4.645494 5.845571 4.734483 2.188134 9 N 9.345172 12.817739 15.677449 9.422244 11.093438 10 C 3.815714 2.887985 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373538 2.395748 3.814270 12 C 3.593722 2.916658 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952747 4.109471 6.391012 2.829870 4.997078 15 C 1.749150 4.155639 7.834980 2.982943 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233384 3.618375 3.615863 2.751147 3.588952 18 C 2.536710 6.255419 9.944755 4.298647 5.639077 19 C 6.554955 2.338522 2.347892 4.869205 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557357 21 C 5.884160 3.517145 5.730096 4.167359 1.340747 22 C 1.712500 6.014026 10.144193 5.040078 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624107 11.079009 5.079909 6.604482 25 C 7.016493 5.126428 6.190835 3.986301 2.087577 26 C 4.702662 8.726604 12.394466 6.453873 7.753593 27 C 4.966883 8.027993 10.984954 4.783196 6.665832 28 C 6.077045 9.995169 13.481953 7.370159 8.774963 29 C 6.285575 9.388964 12.192212 5.954570 7.826508 30 C 6.759459 10.295347 13.392631 7.158288 8.809786 31 C 8.183989 11.681728 14.639201 8.382548 10.049917 32 H 2.797387 2.360486 6.093240 3.311205 4.052526 33 H 3.241237 3.883500 7.410340 2.566109 2.075254 34 H 3.293704 2.292895 6.379512 3.357321 2.058593 35 H 4.400838 4.958018 6.931457 2.533732 5.181287 36 H 4.822370 3.916908 5.456282 3.126034 5.120311 37 H 3.893452 4.630881 7.088354 3.855178 5.911134 38 H 5.144999 4.566561 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331852 3.832432 40 H 6.973148 2.577305 2.611601 5.841861 5.044627 41 H 8.347288 5.199720 2.601035 4.762155 5.368727 42 H 5.781125 3.094383 5.749250 4.832970 2.128620 43 H 2.449357 6.825202 11.106871 6.073375 6.613661 44 H 7.958102 6.127104 6.627605 4.578433 3.128764 45 H 4.435177 8.713831 12.651422 6.959234 8.009404 46 H 4.893489 7.393807 10.047831 3.847166 5.987950 47 H 6.780615 10.862487 14.484504 8.413450 9.693075 48 H 7.109492 9.856955 12.293003 6.111539 8.124806 6 7 8 9 10 6 N 0.000000 7 N 5.117230 0.000000 8 N 6.985530 2.255300 0.000000 9 N 7.603008 10.709925 12.826055 0.000000 10 C 3.191368 2.945078 4.383173 10.308522 0.000000 11 C 2.483722 4.438945 5.825922 10.025458 1.556547 12 C 3.572400 2.419652 3.596792 10.386177 1.549796 13 C 4.631535 3.311427 4.126016 11.733782 1.531782 14 C 3.005304 5.365027 6.865313 10.069528 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152560 4.298476 12.859293 2.570149 17 C 5.440898 3.591817 4.417928 12.085271 2.544956 18 C 1.375835 5.982760 7.794050 6.859192 4.382542 19 C 6.832318 5.042349 4.745370 14.146961 3.860726 20 C 6.783247 4.579110 4.853207 13.434525 3.840060 21 C 6.065877 2.199277 1.324150 12.361873 3.507359 22 C 2.314976 6.420953 7.943362 7.767967 4.753131 23 C 7.360893 5.196002 4.986934 14.384485 4.326827 24 C 2.449016 6.709728 8.678880 5.391731 5.485045 25 C 6.431121 1.323528 1.353623 11.833880 4.039408 26 C 3.734806 7.910114 9.799630 4.832235 6.781901 27 C 2.828080 6.496563 8.632812 4.832434 5.530934 28 C 4.870237 8.772281 10.743605 3.509834 7.876979 29 C 4.212190 7.516812 9.686751 3.509829 6.824548 30 C 5.063536 8.598988 10.694539 2.592083 7.898116 31 C 6.457914 9.733723 11.846640 1.163544 9.214368 32 H 3.327944 4.925372 5.933728 10.930034 2.141515 33 H 2.999936 2.717628 4.208998 9.419677 2.165626 34 H 4.023491 3.298860 3.917513 11.049555 2.202772 35 H 2.764490 5.292402 7.051518 9.268932 2.819167 36 H 4.039543 5.460254 6.747610 11.021703 2.763187 37 H 3.252049 6.374520 7.830240 10.137613 3.497063 38 H 3.752550 1.945064 4.033510 9.615974 1.929756 39 H 5.199208 3.495494 4.751177 11.358108 2.709280 40 H 7.576727 5.867554 5.275055 15.005652 4.724238 41 H 7.518905 5.168298 5.456359 13.820849 4.711612 42 H 6.403620 3.227065 2.154214 12.974286 3.908386 43 H 3.358867 7.255837 8.682850 7.738114 5.766222 44 H 7.142458 2.102567 2.149697 12.020903 4.873416 45 H 4.093906 8.330804 10.071935 5.636192 7.082134 46 H 2.452416 5.729100 7.918361 5.653346 4.739123 47 H 5.836997 9.733483 11.646449 3.491131 8.862295 48 H 4.845976 7.645709 9.864922 3.491059 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827332 4.486851 17 C 3.561091 3.635195 1.395888 3.611519 4.890695 18 C 3.665199 4.404532 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851234 5.829258 20 C 4.740913 4.791952 2.440275 4.675114 6.152068 21 C 4.803883 2.523855 3.402204 5.991636 5.401266 22 C 3.912913 4.504049 6.154579 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183271 6.522172 24 C 4.924596 5.528335 6.982781 5.318057 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135909 26 C 6.154004 6.680749 8.288420 6.583145 4.722121 27 C 5.200805 5.764093 6.971616 5.365798 4.115871 28 C 7.344291 7.807678 9.382829 7.655808 5.970288 29 C 6.562423 7.036299 8.237081 6.632510 5.501386 30 C 7.522430 7.965377 9.363134 7.679913 6.298551 31 C 8.895587 9.288140 10.656918 8.982976 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188151 2.618098 34 H 2.745507 1.088790 2.860909 4.219359 3.077373 35 H 2.164018 4.187897 3.522092 1.090998 2.739955 36 H 2.169371 4.235401 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746290 3.881243 2.131194 3.615208 4.907571 40 H 5.161665 5.049979 3.426969 5.635906 6.479560 41 H 5.624141 5.704419 3.426538 5.380071 7.007166 42 H 4.969640 2.862386 3.711743 6.238527 5.568643 43 H 4.949648 5.364381 7.153402 5.830684 3.498193 44 H 6.419482 4.448489 4.798629 7.183244 6.978317 45 H 6.339660 6.867384 8.570084 6.883491 4.849142 46 H 4.547181 5.149526 6.111811 4.615980 3.709173 47 H 8.285589 8.719471 10.374906 8.627784 6.868243 48 H 7.027731 7.464046 8.476800 6.967888 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440349 4.090208 6.840824 4.147694 4.709708 22 C 6.648721 7.243271 1.373378 8.011593 8.524001 23 C 2.370378 2.387622 8.613963 1.388696 1.387837 24 C 7.881122 7.709851 1.467735 9.232571 9.085673 25 C 4.603365 4.080359 7.279755 5.198599 4.728409 26 C 9.106819 9.076654 2.508191 10.473580 10.449520 27 C 8.053806 7.461035 2.478592 9.350837 8.835713 28 C 10.293224 10.057263 3.777470 11.649728 11.440158 29 C 9.370127 8.619753 3.758572 10.646887 9.980086 30 C 10.414475 9.856385 4.267149 11.731811 11.230967 31 C 11.754076 11.065234 5.695662 13.054472 12.426880 32 H 2.755094 3.857358 4.315326 3.989269 4.830678 33 H 4.123354 4.468658 3.613335 5.446780 5.718560 34 H 2.909057 4.160995 4.714470 4.188932 5.155746 35 H 4.550477 3.809578 4.075327 5.572149 4.968443 36 H 3.361571 2.986913 5.339844 4.148445 3.837472 37 H 4.552377 4.617144 4.323433 5.521538 5.573076 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348609 4.590981 7.110521 3.981149 5.089878 43 H 7.567554 8.279119 2.219712 8.922193 9.548598 44 H 5.484125 4.605317 7.995018 5.958826 5.139730 45 H 9.245918 9.484274 2.740924 10.618169 10.833803 46 H 7.275051 6.488340 2.666108 8.525864 7.851136 47 H 11.234534 11.094397 4.655269 12.600875 12.476675 48 H 9.697464 8.689216 4.628207 10.915632 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711915 8.835276 0.000000 24 C 7.860880 2.536322 9.745507 0.000000 25 C 2.089868 7.649847 5.229780 8.000684 0.000000 26 C 8.956942 3.029839 11.059242 1.403628 9.169871 27 C 7.984168 3.768229 9.670126 1.403630 7.769336 28 C 10.004125 4.411476 12.148410 2.425153 10.005250 29 C 9.140127 4.951300 10.892670 2.426028 8.733943 30 C 10.089539 5.212499 12.076067 2.799648 9.809643 31 C 11.324954 6.617335 13.335412 4.228187 10.895599 32 H 4.797993 4.233724 4.857399 5.688929 5.924695 33 H 3.247188 3.775445 6.101289 4.632117 3.889984 34 H 2.645731 4.498240 5.139475 5.982677 4.132621 35 H 6.304946 4.871670 5.719052 4.864294 6.452194 36 H 5.961853 5.803168 4.322761 6.375343 6.415588 37 H 6.876256 4.697683 5.948859 5.370277 7.496914 38 H 3.670970 5.579715 5.075817 5.536899 3.128999 39 H 4.553996 7.206649 3.374994 7.310133 4.102685 40 H 4.638254 8.531006 2.164101 9.965663 5.933379 41 H 5.519562 9.390199 2.146743 9.746191 5.203557 42 H 1.080768 6.923081 4.803503 8.248553 3.149763 43 H 7.584807 1.081203 9.808188 2.945841 8.443528 44 H 3.135220 8.478629 5.778391 8.579147 1.081218 45 H 9.135706 2.738510 11.322700 2.164574 9.573112 46 H 7.326279 4.029114 8.748941 2.148172 7.002254 47 H 10.886882 5.076503 13.148641 3.409850 10.947472 48 H 9.442597 5.892870 11.027639 3.411086 8.807631 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732441 4.912417 6.826538 6.151724 7.009360 34 H 7.025606 6.429280 8.245533 7.742194 8.564260 35 H 6.188027 4.660947 7.125908 5.841598 6.979964 36 H 7.661230 6.340460 8.715635 7.574516 8.680485 37 H 6.510344 5.573610 7.606848 6.817873 7.743637 38 H 6.875140 5.164557 7.722425 6.240659 7.449106 39 H 8.704201 6.881848 9.575609 7.946616 9.241727 40 H 11.150177 10.190958 12.375723 11.515055 12.545945 41 H 11.133140 9.364076 12.047992 10.426534 11.729440 42 H 9.279965 8.532186 10.409059 9.746074 10.623519 43 H 2.927462 4.311188 4.259346 5.312266 5.292574 44 H 9.751012 8.197448 10.478108 9.043580 10.156545 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324278 3.300743 0.000000 34 H 9.927235 2.577937 1.778457 0.000000 35 H 8.219202 3.061658 4.289976 4.727906 0.000000 36 H 9.955392 2.501117 4.743213 4.519875 1.775655 37 H 9.049472 2.483796 4.906067 4.855771 1.774296 38 H 8.614348 4.033244 2.566971 3.473979 3.487210 39 H 10.381478 4.310800 4.507703 4.621123 3.491371 40 H 13.895601 4.521076 6.125969 4.662365 6.452109 41 H 12.859544 5.808990 6.569868 6.159163 5.525991 42 H 11.906744 4.727148 3.640893 2.544184 6.712140 43 H 6.626582 5.172263 4.590868 5.263723 5.934392 44 H 11.148191 6.857777 4.779967 5.184239 7.047471 45 H 4.583062 6.842579 5.943782 7.048328 6.647907 46 H 4.597578 5.563238 4.414472 5.917140 3.817563 47 H 2.673750 8.957177 7.721296 9.091371 8.142043 48 H 2.673390 8.041722 6.638544 8.268424 6.066489 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822040 0.000000 39 H 3.134726 4.672887 2.394300 0.000000 40 H 4.960403 6.180212 6.006813 4.954214 0.000000 41 H 4.505688 6.274830 4.731283 2.501032 4.303223 42 H 6.195827 7.016236 4.496622 5.224586 4.234990 43 H 6.849163 5.674814 6.556685 8.261333 9.376357 44 H 7.091791 8.242655 3.647723 4.459285 6.724889 45 H 7.970243 6.712395 7.409672 9.223325 11.207294 46 H 5.513815 4.974206 4.243817 5.854383 9.416659 47 H 9.700534 8.515495 8.757881 10.637972 13.290565 48 H 7.822011 7.237390 6.325742 7.910756 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989468 0.000000 43 H 10.433090 7.587718 0.000000 44 H 5.408664 4.166922 9.274829 0.000000 45 H 11.589758 9.338250 2.281058 10.236619 0.000000 46 H 8.334833 7.936907 4.777699 7.401844 4.298912 47 H 13.105128 11.247231 4.716003 11.429493 2.459396 48 H 10.352029 10.137605 6.332120 8.996969 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355991566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813422840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3190 2880. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2244 2109. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001455 -0.000001688 -0.000001121 2 9 0.000000949 -0.000001235 0.000001206 3 9 -0.000000613 0.000000897 0.000002709 4 8 -0.000000627 0.000000858 0.000000791 5 7 0.000000073 -0.000000183 0.000002335 6 7 0.000000141 -0.000000242 -0.000001588 7 7 -0.000000154 0.000000146 0.000002798 8 7 -0.000000079 -0.000000717 0.000004546 9 7 -0.000000848 0.000001217 -0.000003407 10 6 -0.000000191 0.000000223 0.000000350 11 6 0.000000086 -0.000000514 -0.000000678 12 6 0.000000370 -0.000000767 0.000001219 13 6 -0.000000300 0.000000154 0.000001420 14 6 -0.000000393 0.000000733 -0.000001250 15 6 0.000000424 -0.000000549 -0.000001376 16 6 0.000000324 -0.000000224 0.000000726 17 6 -0.000000647 0.000001116 0.000001749 18 6 0.000000700 -0.000000553 -0.000001771 19 6 0.000000145 -0.000000196 0.000001906 20 6 -0.000000831 0.000001391 0.000001940 21 6 0.000000609 -0.000001040 0.000003281 22 6 0.000001028 -0.000001626 -0.000001958 23 6 -0.000000783 0.000000556 0.000002438 24 6 0.000000240 -0.000000301 -0.000002236 25 6 0.000000348 0.000000125 0.000003316 26 6 0.000000344 -0.000000778 -0.000002812 27 6 -0.000000378 0.000000480 -0.000001701 28 6 0.000000435 -0.000000313 -0.000003186 29 6 -0.000000712 0.000001016 -0.000002386 30 6 -0.000000441 0.000000431 -0.000002721 31 6 -0.000000329 0.000001018 -0.000003325 32 1 0.000000539 -0.000000762 -0.000000576 33 1 0.000000599 -0.000000866 0.000000866 34 1 0.000001034 -0.000001279 0.000001151 35 1 -0.000000778 0.000001037 -0.000001311 36 1 -0.000000560 0.000000843 -0.000000885 37 1 -0.000000194 0.000000332 -0.000002092 38 1 -0.000000578 0.000000727 0.000001269 39 1 -0.000001258 0.000001631 0.000001313 40 1 0.000000458 -0.000000694 0.000001977 41 1 -0.000001494 0.000002016 0.000002281 42 1 0.000001118 -0.000001538 0.000003006 43 1 0.000001487 -0.000002157 -0.000002245 44 1 -0.000000645 0.000000813 0.000004224 45 1 0.000001108 -0.000001385 -0.000003105 46 1 -0.000000687 0.000000927 -0.000001466 47 1 0.000000613 -0.000000705 -0.000003634 48 1 -0.000001106 0.000001627 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004546 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000087 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -2.91D-11 DEPred=-2.20D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.10837820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36433 0.63567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 -0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69955 0.00000 -0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 -0.00000 0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 -0.00000 0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 0.00000 -0.00000 1.91742 A22 1.90173 0.00000 -0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 -0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 -0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 0.00000 2.10625 A29 2.03462 0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 -0.00000 0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 0.00000 -0.00000 1.89643 A35 1.89368 0.00000 -0.00000 0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 0.00000 2.06625 A52 2.12224 0.00000 -0.00000 0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 -0.00000 0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 -0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 -0.00000 0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 0.00000 2.08931 A76 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 -0.00000 0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 -0.00000 0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85325 -0.00000 -0.00000 0.00000 -0.00000 -2.85326 D6 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0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 -0.00000 0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.019086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632356 2.627219 2 9 0 -3.562719 -1.019407 1.751020 3 9 0 -6.953501 -0.906467 -1.481405 4 8 0 -0.769918 0.276145 -1.203110 5 7 0 -2.139467 1.986225 0.764332 6 7 0 1.556500 -1.068161 0.257566 7 7 0 -1.855732 2.696822 -0.348918 8 7 0 -3.727040 3.486200 0.631626 9 7 0 8.614137 0.926816 -1.746318 10 6 0 -1.497961 -0.215953 -0.101460 11 6 0 -0.872968 -1.582242 0.305327 12 6 0 -1.382482 0.793795 1.068557 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802237 -2.536005 -0.888556 15 6 0 0.489483 -1.405523 0.914392 16 6 0 -3.934364 -0.804120 0.467456 17 6 0 -3.417750 -0.207609 -1.772132 18 6 0 2.656136 -0.963910 1.077844 19 6 0 -5.274463 -0.974727 0.158342 20 6 0 -4.752254 -0.367596 -2.134349 21 6 0 -3.261660 2.458885 1.325469 22 6 0 2.412125 -1.233170 2.402278 23 6 0 -5.660245 -0.748767 -1.156417 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836600 3.584771 -0.383113 26 6 0 5.139768 -0.644725 1.221764 27 6 0 3.983338 -0.109750 -0.833272 28 6 0 6.342746 -0.258761 0.652456 29 6 0 5.180919 0.277372 -1.414454 30 6 0 6.368270 0.205811 -0.671550 31 6 0 7.606046 0.603011 -1.263889 32 1 0 -1.530797 -2.008693 1.069478 33 1 0 -0.332070 1.063935 1.199508 34 1 0 -1.766374 0.383436 2.001132 35 1 0 -0.133944 -2.135040 -1.652027 36 1 0 -1.794038 -2.674786 -1.326894 37 1 0 -0.424280 -3.510962 -0.570051 38 1 0 -0.985781 1.225729 -1.277548 39 1 0 -2.686391 0.084288 -2.517592 40 1 0 -5.988678 -1.270803 0.917937 41 1 0 -5.088631 -0.201808 -3.152062 42 1 0 -3.687861 2.036018 2.224133 43 1 0 3.095439 -1.208790 3.239826 44 1 0 -2.900940 4.328227 -1.165524 45 1 0 5.137312 -1.016679 2.241309 46 1 0 3.057969 -0.056594 -1.396714 47 1 0 7.264294 -0.319302 1.222369 48 1 0 5.204657 0.636772 -2.438283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545411 4.266741 6.301803 0.000000 5 N 4.998334 3.468864 6.048630 2.944633 0.000000 6 N 2.562168 5.332841 8.687363 3.058260 4.821437 7 N 5.869584 4.597162 6.344562 2.787169 1.350844 8 N 7.094649 4.645486 5.845552 4.734478 2.188133 9 N 9.345174 12.817761 15.677451 9.422258 11.093499 10 C 3.815703 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395747 3.814271 12 C 3.593703 2.916657 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826796 14 C 3.952757 4.109464 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233379 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255430 9.944756 4.298643 5.639094 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394581 4.115331 2.358433 4.140121 4.557354 21 C 5.884144 3.517136 5.730081 4.167355 1.340747 22 C 1.712500 6.014033 10.144195 5.040065 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624121 11.079011 5.079912 6.604513 25 C 7.016472 5.126424 6.190827 3.986298 2.087577 26 C 4.702662 8.726614 12.394467 6.453868 7.753606 27 C 4.966885 8.028015 10.984957 4.783214 6.665897 28 C 6.077045 9.995182 13.481954 7.370159 8.774988 29 C 6.285577 9.388987 12.192215 5.954589 7.826578 30 C 6.759460 10.295365 13.392633 7.158298 8.809836 31 C 8.183991 11.681748 14.639203 8.382560 10.049974 32 H 2.797389 2.360486 6.093244 3.311205 4.052525 33 H 3.241214 3.883500 7.410340 2.566106 2.075254 34 H 3.293689 2.292898 6.379515 3.357321 2.058593 35 H 4.400848 4.958011 6.931441 2.533733 5.181287 36 H 4.822377 3.916896 5.456270 3.126042 5.120310 37 H 3.893469 4.630877 7.088349 3.855179 5.911134 38 H 5.144979 4.566560 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832430 40 H 6.973153 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781113 3.094369 5.749229 4.832963 2.128620 43 H 2.449356 6.825210 11.106873 6.073360 6.613655 44 H 7.958080 6.127101 6.627598 4.578432 3.128764 45 H 4.435177 8.713836 12.651423 6.959223 8.009395 46 H 4.893490 7.393832 10.047835 3.847196 5.988035 47 H 6.780615 10.862497 14.484504 8.413446 9.693089 48 H 7.109494 9.856981 12.293006 6.111567 8.124895 6 7 8 9 10 6 N 0.000000 7 N 5.117249 0.000000 8 N 6.985551 2.255300 0.000000 9 N 7.603008 10.709986 12.826135 0.000000 10 C 3.191377 2.945079 4.383166 10.308541 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572422 2.419651 3.596791 10.386223 1.549796 13 C 4.631540 3.311428 4.126004 11.733795 1.531782 14 C 3.005296 5.365029 6.865303 10.069508 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501214 4.152562 4.298463 12.859308 2.570148 17 C 5.440899 3.591817 4.417911 12.085276 2.544956 18 C 1.375836 5.982771 7.794070 6.859193 4.382547 19 C 6.832322 5.042351 4.745354 14.146972 3.860726 20 C 6.783246 4.579111 4.853187 13.434526 3.840059 21 C 6.065900 2.199277 1.324150 12.361945 3.507353 22 C 2.314976 6.420944 7.943363 7.767969 4.753126 23 C 7.360894 5.196004 4.986916 14.384490 4.326827 24 C 2.449015 6.709754 8.678916 5.391732 5.485054 25 C 6.431141 1.323528 1.353623 11.833953 4.039404 26 C 3.734808 7.910120 9.799648 4.832235 6.781904 27 C 2.828077 6.496628 8.632885 4.832435 5.530955 28 C 4.870238 8.772301 10.743638 3.509834 7.876986 29 C 4.212187 7.516884 9.686834 3.509829 6.824570 30 C 5.063535 8.599037 10.694602 2.592083 7.898131 31 C 6.457914 9.733779 11.846713 1.163544 9.214385 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999964 2.717625 4.209000 9.419731 2.165626 34 H 4.023512 3.298860 3.917513 11.049600 2.202773 35 H 2.764484 5.292403 7.051507 9.268914 2.819165 36 H 4.039538 5.460258 6.747596 11.021686 2.763189 37 H 3.252032 6.374522 7.830232 10.137577 3.497063 38 H 3.752559 1.945066 4.033507 9.616003 1.929756 39 H 5.199208 3.495494 4.751162 11.358110 2.709281 40 H 7.576732 5.867556 5.275041 15.005666 4.724237 41 H 7.518902 5.168298 5.456338 13.820845 4.711611 42 H 6.403642 3.227065 2.154215 12.974358 3.908378 43 H 3.358867 7.255824 8.682849 7.738119 5.766216 44 H 7.142476 2.102567 2.149697 12.020979 4.873413 45 H 4.093910 8.330788 10.071929 5.636192 7.082131 46 H 2.452410 5.729191 7.918453 5.653347 4.739153 47 H 5.836999 9.733490 11.646470 3.491131 8.862298 48 H 4.845972 7.645805 9.865029 3.491060 7.149333 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486854 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404548 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851225 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523854 3.402192 5.991628 5.401269 22 C 3.912913 4.504047 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528362 6.982787 5.318049 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154006 6.680761 8.288422 6.583147 4.722123 27 C 5.200803 5.764145 6.971630 5.365771 4.115869 28 C 7.344292 7.807699 9.382833 7.655804 5.970289 29 C 6.562420 7.036353 8.237095 6.632482 5.501384 30 C 7.522430 7.965416 9.363144 7.679897 6.298551 31 C 8.895586 9.288183 10.656929 8.982958 7.708735 32 H 1.094772 2.806409 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745509 1.088790 2.860911 4.219360 3.077380 35 H 2.164019 4.187899 3.522083 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615208 4.907568 40 H 5.161664 5.049980 3.426969 5.635896 6.479563 41 H 5.624140 5.704418 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711727 6.238514 5.568647 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339665 6.867378 8.570082 6.883506 4.849146 46 H 4.547176 5.149595 6.111829 4.615939 3.709169 47 H 8.285591 8.719483 10.374908 8.627787 6.868245 48 H 7.027727 7.464113 8.476819 6.967851 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751773 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090194 6.840844 4.147681 4.709693 22 C 6.648725 7.243267 1.373378 8.011597 8.523998 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881131 7.709851 1.467735 9.232578 9.085672 25 C 4.603359 4.080349 7.279769 5.198593 4.728399 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053821 7.461041 2.478592 9.350848 8.835714 28 C 10.293232 10.057262 3.777471 11.649734 11.440155 29 C 9.370143 8.619758 3.758572 10.646898 9.980088 30 C 10.414487 9.856387 4.267150 11.731821 11.230967 31 C 11.754090 11.065238 5.695663 13.054483 12.426881 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613354 5.446781 5.718559 34 H 2.909061 4.160997 4.714487 4.188935 5.155748 35 H 4.550466 3.809567 4.075326 5.572136 4.968429 36 H 3.361559 2.986912 5.339842 4.148432 3.837467 37 H 4.552373 4.617142 4.323424 5.521532 5.573073 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355177 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348591 4.590964 7.110544 3.981129 5.089858 43 H 7.567557 8.279113 2.219712 8.922197 9.548595 44 H 5.484120 4.605309 7.995030 5.958822 5.139721 45 H 9.245920 9.484270 2.740925 10.618172 10.833799 46 H 7.275069 6.488349 2.666107 8.525877 7.851140 47 H 11.234540 11.094394 4.655269 12.600880 12.476671 48 H 9.697483 8.689225 4.628207 10.915646 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711900 8.835276 0.000000 24 C 7.860916 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229773 8.000715 0.000000 26 C 8.956962 3.029838 11.059243 1.403628 9.169882 27 C 7.984237 3.768231 9.670132 1.403630 7.769407 28 C 10.004158 4.411477 12.148412 2.425153 10.005276 29 C 9.140203 4.951303 10.892675 2.426029 8.734023 30 C 10.089598 5.212501 12.076070 2.799649 9.809699 31 C 11.325021 6.617338 13.335416 4.228188 10.895665 32 H 4.797986 4.233725 4.857402 5.688928 5.924692 33 H 3.247191 3.775441 6.101288 4.632151 3.889984 34 H 2.645731 4.498243 5.139478 5.982704 4.132621 35 H 6.304938 4.871675 5.719037 4.864288 6.452188 36 H 5.961840 5.803171 4.322750 6.375336 6.415584 37 H 6.876249 4.697687 5.948854 5.370258 7.496910 38 H 3.670967 5.579702 5.075818 5.536909 3.128997 39 H 4.553984 7.206642 3.374994 7.310131 4.102676 40 H 4.638242 8.531013 2.164101 9.965671 5.933374 41 H 5.519546 9.390194 2.146743 9.746187 5.203547 42 H 1.080768 6.923089 4.803482 8.248591 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443519 44 H 3.135220 8.478621 5.778384 8.579177 1.081219 45 H 9.135702 2.738507 11.322701 2.164575 9.573098 46 H 7.326365 4.029117 8.748948 2.148171 7.002347 47 H 10.886904 5.076503 13.148641 3.409850 10.947485 48 H 9.442693 5.892873 11.027646 3.411086 8.807737 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512865 8.386326 33 H 5.732455 4.912482 6.826563 6.151791 7.009407 34 H 7.025620 6.429328 8.245554 7.742245 8.564299 35 H 6.188033 4.660919 7.125908 5.841570 6.979949 36 H 7.661232 6.340438 8.715633 7.574492 8.680471 37 H 6.510342 5.573565 7.606837 6.817825 7.743606 38 H 6.875138 5.164593 7.722430 6.240698 7.449129 39 H 8.704195 6.881850 9.575604 7.946619 9.241727 40 H 11.150184 10.190970 12.375731 11.515068 12.545956 41 H 11.133134 9.364074 12.047986 10.426531 11.729436 42 H 9.279988 8.532252 10.409095 9.746148 10.623578 43 H 2.927461 4.311193 4.259347 5.312272 5.292578 44 H 9.751020 8.197519 10.478132 9.043663 10.156603 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324330 3.300742 0.000000 34 H 9.927278 2.577936 1.778457 0.000000 35 H 8.219186 3.061658 4.289982 4.727909 0.000000 36 H 9.955376 2.501116 4.743216 4.519873 1.775655 37 H 9.049438 2.483797 4.906070 4.855773 1.774296 38 H 8.614375 4.033245 2.566968 3.473979 3.487210 39 H 10.381479 4.310805 4.507702 4.621125 3.491362 40 H 13.895614 4.521078 6.125969 4.662368 6.452095 41 H 12.859539 5.808994 6.569866 6.159165 5.525977 42 H 11.906811 4.727138 3.640897 2.544184 6.712128 43 H 6.626587 5.172264 4.590860 5.263722 5.934398 44 H 11.148259 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842584 5.943774 7.048325 6.647926 46 H 4.597579 5.563233 4.414558 5.917201 3.817516 47 H 2.673750 8.957178 7.721310 9.091385 8.142050 48 H 2.673390 8.041717 6.638625 8.268486 6.066448 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134732 4.672888 2.394300 0.000000 40 H 4.960387 6.180206 6.006814 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195808 7.016225 4.496618 5.224572 4.234971 43 H 6.849166 5.674820 6.556670 8.261324 9.376364 44 H 7.091789 8.242652 3.647722 4.459276 6.724885 45 H 7.970258 6.712413 7.409657 9.223318 11.207299 46 H 5.513780 4.974141 4.243874 5.854390 9.416673 47 H 9.700538 8.515494 8.757879 10.637966 13.290572 48 H 7.821978 7.237328 6.325796 7.910762 11.840346 41 42 43 44 45 41 H 0.000000 42 H 5.989448 0.000000 43 H 10.433085 7.587725 0.000000 44 H 5.408654 4.166922 9.274818 0.000000 45 H 11.589753 9.338251 2.281050 10.236603 0.000000 46 H 8.334832 7.936988 4.777705 7.401939 4.298911 47 H 13.105122 11.247256 4.716002 11.429504 2.459395 48 H 10.352027 10.137696 6.332127 8.997080 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352558194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809989015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2448 949. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001229 -0.000001760 -0.000001459 2 9 0.000000847 -0.000001210 0.000001000 3 9 -0.000000660 0.000000883 0.000002735 4 8 -0.000000577 0.000000764 0.000000561 5 7 0.000000514 -0.000000632 0.000002254 6 7 0.000000115 -0.000000174 -0.000001340 7 7 -0.000000261 0.000000195 0.000002716 8 7 0.000000308 -0.000000351 0.000003961 9 7 -0.000000832 0.000001258 -0.000003433 10 6 0.000000032 0.000000040 0.000000621 11 6 0.000000232 -0.000000203 -0.000000543 12 6 0.000000490 -0.000000724 0.000001203 13 6 -0.000000137 0.000000280 0.000001133 14 6 -0.000000368 0.000000557 -0.000001276 15 6 0.000000446 -0.000000611 -0.000001164 16 6 0.000000247 -0.000000409 0.000001552 17 6 -0.000000909 0.000001120 0.000001402 18 6 0.000000553 -0.000000687 -0.000001892 19 6 0.000000046 -0.000000185 0.000001859 20 6 -0.000001009 0.000001328 0.000002062 21 6 0.000000573 -0.000000904 0.000003210 22 6 0.000001216 -0.000001559 -0.000001976 23 6 -0.000000513 0.000000705 0.000002124 24 6 0.000000229 -0.000000297 -0.000002216 25 6 -0.000000281 0.000000166 0.000003842 26 6 0.000000571 -0.000000763 -0.000002867 27 6 -0.000000387 0.000000581 -0.000001883 28 6 0.000000324 -0.000000402 -0.000003069 29 6 -0.000000750 0.000001000 -0.000002276 30 6 -0.000000352 0.000000496 -0.000002810 31 6 -0.000000499 0.000000944 -0.000003225 32 1 0.000000526 -0.000000741 -0.000000582 33 1 0.000000554 -0.000000820 0.000000888 34 1 0.000000942 -0.000001371 0.000001125 35 1 -0.000000745 0.000001078 -0.000001325 36 1 -0.000000600 0.000000840 -0.000000902 37 1 -0.000000219 0.000000358 -0.000002095 38 1 -0.000000616 0.000000819 0.000001316 39 1 -0.000001169 0.000001615 0.000001359 40 1 0.000000456 -0.000000695 0.000002032 41 1 -0.000001469 0.000002002 0.000002328 42 1 0.000001007 -0.000001564 0.000003195 43 1 0.000001567 -0.000002121 -0.000002227 44 1 -0.000000591 0.000000696 0.000004284 45 1 0.000001090 -0.000001450 -0.000003085 46 1 -0.000000639 0.000000962 -0.000001454 47 1 0.000000604 -0.000000739 -0.000003641 48 1 -0.000001137 0.000001688 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004284 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000033 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 2.59D-11 DEPred=-4.02D-11 R=-6.45D-01 Trust test=-6.45D-01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.96632778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69231 0.30769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 -0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61884 0.00000 -0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.813731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632364 2.627219 2 9 0 -3.562718 -1.019400 1.751023 3 9 0 -6.953504 -0.906465 -1.481398 4 8 0 -0.769919 0.276137 -1.203115 5 7 0 -2.139461 1.986225 0.764325 6 7 0 1.556498 -1.068163 0.257566 7 7 0 -1.855726 2.696818 -0.348928 8 7 0 -3.727030 3.486205 0.631618 9 7 0 8.614132 0.926832 -1.746313 10 6 0 -1.497961 -0.215956 -0.101462 11 6 0 -0.872969 -1.582246 0.305328 12 6 0 -1.382478 0.793794 1.068552 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802240 -2.536011 -0.888553 15 6 0 0.489482 -1.405526 0.914393 16 6 0 -3.934364 -0.804117 0.467459 17 6 0 -3.417751 -0.207614 -1.772131 18 6 0 2.656134 -0.963913 1.077844 19 6 0 -5.274464 -0.974722 0.158347 20 6 0 -4.752256 -0.367599 -2.134347 21 6 0 -3.261652 2.458891 1.325463 22 6 0 2.412125 -1.233177 2.402277 23 6 0 -5.660246 -0.748766 -1.156412 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836592 3.584770 -0.383123 26 6 0 5.139768 -0.644739 1.221760 27 6 0 3.983333 -0.109733 -0.833265 28 6 0 6.342745 -0.258771 0.652454 29 6 0 5.180913 0.277394 -1.414446 30 6 0 6.368266 0.205819 -0.671547 31 6 0 7.606042 0.603024 -1.263884 32 1 0 -1.530799 -2.008693 1.069480 33 1 0 -0.332066 1.063933 1.199502 34 1 0 -1.766370 0.383439 2.001129 35 1 0 -0.133945 -2.135049 -1.652024 36 1 0 -1.794041 -2.674791 -1.326892 37 1 0 -0.424285 -3.510968 -0.570046 38 1 0 -0.985779 1.225722 -1.277555 39 1 0 -2.686393 0.084279 -2.517594 40 1 0 -5.988679 -1.270795 0.917943 41 1 0 -5.088634 -0.201814 -3.152060 42 1 0 -3.687852 2.036027 2.224129 43 1 0 3.095440 -1.208798 3.239826 44 1 0 -2.900931 4.328225 -1.165536 45 1 0 5.137314 -1.016707 2.241300 46 1 0 3.057962 -0.056567 -1.396703 47 1 0 7.264295 -0.319322 1.222363 48 1 0 5.204649 0.636807 -2.438271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545415 4.266741 6.301802 0.000000 5 N 4.998339 3.468864 6.048631 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058259 4.821431 7 N 5.869589 4.597162 6.344562 2.787169 1.350844 8 N 7.094654 4.645487 5.845556 4.734479 2.188133 9 N 9.345174 12.817756 15.677450 9.422255 11.093484 10 C 3.815706 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593708 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952755 4.109466 6.391004 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751147 3.588950 18 C 2.536710 6.255428 9.944756 4.298644 5.639090 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884148 3.517137 5.730084 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040068 5.810712 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624118 11.079010 5.079911 6.604506 25 C 7.016478 5.126424 6.190829 3.986299 2.087577 26 C 4.702662 8.726612 12.394466 6.453870 7.753605 27 C 4.966884 8.028009 10.984956 4.783208 6.665878 28 C 6.077045 9.995180 13.481953 7.370159 8.774984 29 C 6.285576 9.388980 12.192213 5.954583 7.826558 30 C 6.759460 10.295361 13.392632 7.158295 8.809823 31 C 8.183991 11.681744 14.639202 8.382557 10.049960 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241220 3.883500 7.410340 2.566107 2.075254 34 H 3.293693 2.292897 6.379514 3.357321 2.058593 35 H 4.400845 4.958013 6.931444 2.533733 5.181287 36 H 4.822375 3.916899 5.456272 3.126040 5.120310 37 H 3.893465 4.630878 7.088349 3.855179 5.911134 38 H 5.144984 4.566560 6.340466 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781116 3.094370 5.749232 4.832964 2.128620 43 H 2.449356 6.825208 11.106873 6.073364 6.613657 44 H 7.958085 6.127101 6.627600 4.578432 3.128764 45 H 4.435177 8.713836 12.651423 6.959227 8.009401 46 H 4.893490 7.393824 10.047833 3.847186 5.988008 47 H 6.780615 10.862496 14.484505 8.413448 9.693089 48 H 7.109493 9.856974 12.293005 6.111558 8.124868 6 7 8 9 10 6 N 0.000000 7 N 5.117244 0.000000 8 N 6.985546 2.255300 0.000000 9 N 7.603008 10.709971 12.826115 0.000000 10 C 3.191375 2.945079 4.383168 10.308536 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572417 2.419651 3.596792 10.386211 1.549796 13 C 4.631539 3.311428 4.126006 11.733792 1.531782 14 C 3.005298 5.365029 6.865305 10.069514 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501212 4.152561 4.298465 12.859305 2.570149 17 C 5.440898 3.591818 4.417914 12.085274 2.544956 18 C 1.375836 5.982768 7.794065 6.859193 4.382546 19 C 6.832321 5.042351 4.745357 14.146969 3.860726 20 C 6.783246 4.579112 4.853191 13.434525 3.840059 21 C 6.065894 2.199277 1.324150 12.361928 3.507354 22 C 2.314976 6.420946 7.943364 7.767969 4.753127 23 C 7.360893 5.196004 4.986919 14.384488 4.326827 24 C 2.449015 6.709748 8.678908 5.391732 5.485052 25 C 6.431136 1.323528 1.353623 11.833935 4.039405 26 C 3.734807 7.910121 9.799647 4.832235 6.781904 27 C 2.828078 6.496608 8.632864 4.832435 5.530949 28 C 4.870237 8.772298 10.743633 3.509834 7.876985 29 C 4.212188 7.516863 9.686810 3.509829 6.824564 30 C 5.063535 8.599024 10.694586 2.592084 7.898127 31 C 6.457914 9.733765 11.846695 1.163544 9.214381 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999958 2.717626 4.209000 9.419717 2.165626 34 H 4.023507 3.298860 3.917513 11.049589 2.202773 35 H 2.764486 5.292403 7.051509 9.268919 2.819166 36 H 4.039539 5.460257 6.747599 11.021691 2.763188 37 H 3.252036 6.374522 7.830233 10.137586 3.497063 38 H 3.752556 1.945065 4.033507 9.615996 1.929756 39 H 5.199207 3.495495 4.751165 11.358109 2.709281 40 H 7.576731 5.867556 5.275043 15.005663 4.724238 41 H 7.518902 5.168299 5.456343 13.820846 4.711611 42 H 6.403637 3.227065 2.154215 12.974341 3.908379 43 H 3.358867 7.255827 8.682850 7.738117 5.766218 44 H 7.142471 2.102567 2.149697 12.020959 4.873414 45 H 4.093909 8.330796 10.071936 5.636192 7.082133 46 H 2.452413 5.729162 7.918424 5.653347 4.739144 47 H 5.836998 9.733491 11.646469 3.491131 8.862298 48 H 4.845974 7.645776 9.864997 3.491060 7.149325 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486853 17 C 3.561090 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404544 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829260 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401269 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528356 6.982785 5.318051 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680760 8.288422 6.583145 4.722122 27 C 5.200804 5.764130 6.971625 5.365779 4.115870 28 C 7.344291 7.807695 9.382832 7.655804 5.970289 29 C 6.562421 7.036338 8.237091 6.632490 5.501385 30 C 7.522430 7.965406 9.363141 7.679901 6.298551 31 C 8.895587 9.288172 10.656926 8.982963 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860911 4.219360 3.077379 35 H 2.164018 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881243 2.131195 3.615207 4.907569 40 H 5.161665 5.049980 3.426969 5.635898 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711730 6.238516 5.568646 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419481 4.448488 4.798625 7.183242 6.978317 45 H 6.339663 6.867383 8.570083 6.883499 4.849145 46 H 4.547178 5.149574 6.111823 4.615953 3.709171 47 H 8.285590 8.719483 10.374908 8.627785 6.868245 48 H 7.027729 7.464093 8.476813 6.967863 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090196 6.840840 4.147683 4.709696 22 C 6.648724 7.243268 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085672 25 C 4.603360 4.080352 7.279766 5.198594 4.728402 26 C 9.106824 9.076652 2.508191 10.473584 10.449518 27 C 8.053817 7.461038 2.478592 9.350845 8.835713 28 C 10.293230 10.057262 3.777470 11.649733 11.440156 29 C 9.370138 8.619756 3.758572 10.646895 9.980086 30 C 10.414484 9.856386 4.267150 11.731818 11.230967 31 C 11.754087 11.065237 5.695663 13.054480 12.426880 32 H 2.755096 3.857361 4.315327 3.989271 4.830682 33 H 4.123354 4.468656 3.613350 5.446781 5.718559 34 H 2.909060 4.160997 4.714483 4.188934 5.155748 35 H 4.550469 3.809569 4.075326 5.572139 4.968431 36 H 3.361562 2.986911 5.339842 4.148435 3.837468 37 H 4.552374 4.617142 4.323426 5.521533 5.573073 38 H 3.982395 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590967 7.110539 3.981131 5.089861 43 H 7.567557 8.279114 2.219712 8.922196 9.548596 44 H 5.484121 4.605311 7.995027 5.958823 5.139724 45 H 9.245920 9.484271 2.740925 10.618172 10.833800 46 H 7.275063 6.488345 2.666107 8.525873 7.851138 47 H 11.234539 11.094395 4.655269 12.600879 12.476672 48 H 9.697477 8.689221 4.628207 10.915642 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860908 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229775 8.000707 0.000000 26 C 8.956960 3.029838 11.059243 1.403628 9.169882 27 C 7.984218 3.768230 9.670130 1.403630 7.769386 28 C 10.004152 4.411477 12.148411 2.425153 10.005272 29 C 9.140182 4.951302 10.892673 2.426029 8.734000 30 C 10.089584 5.212500 12.076069 2.799649 9.809685 31 C 11.325005 6.617337 13.335415 4.228188 10.895648 32 H 4.797987 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775443 6.101288 4.632143 3.889984 34 H 2.645731 4.498243 5.139478 5.982697 4.132621 35 H 6.304939 4.871674 5.719040 4.864289 6.452189 36 H 5.961842 5.803170 4.322752 6.375338 6.415585 37 H 6.876250 4.697686 5.948855 5.370263 7.496911 38 H 3.670967 5.579705 5.075817 5.536906 3.128997 39 H 4.553986 7.206643 3.374994 7.310131 4.102678 40 H 4.638243 8.531012 2.164101 9.965669 5.933375 41 H 5.519550 9.390195 2.146743 9.746187 5.203550 42 H 1.080768 6.923088 4.803486 8.248582 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443521 44 H 3.135220 8.478623 5.778386 8.579169 1.081219 45 H 9.135708 2.738509 11.322701 2.164574 9.573107 46 H 7.326339 4.029116 8.748945 2.148171 7.002318 47 H 10.886903 5.076503 13.148642 3.409850 10.947486 48 H 9.442665 5.892872 11.027643 3.411086 8.807705 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512866 8.386326 33 H 5.732454 4.912463 6.826559 6.151772 7.009396 34 H 7.025618 6.429315 8.245551 7.742231 8.564289 35 H 6.188030 4.660928 7.125907 5.841578 6.979953 36 H 7.661230 6.340445 8.715632 7.574499 8.680475 37 H 6.510340 5.573578 7.606838 6.817839 7.743614 38 H 6.875139 5.164582 7.722430 6.240686 7.449123 39 H 8.704196 6.881849 9.575605 7.946617 9.241726 40 H 11.150183 10.190967 12.375730 11.515064 12.545953 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279985 8.532234 10.409089 9.746128 10.623564 43 H 2.927461 4.311191 4.259347 5.312270 5.292577 44 H 9.751021 8.197497 10.478128 9.043638 10.156588 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324317 3.300742 0.000000 34 H 9.927267 2.577937 1.778457 0.000000 35 H 8.219191 3.061658 4.289981 4.727908 0.000000 36 H 9.955380 2.501116 4.743216 4.519874 1.775655 37 H 9.049447 2.483797 4.906070 4.855773 1.774296 38 H 8.614368 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310804 4.507702 4.621125 3.491363 40 H 13.895611 4.521078 6.125969 4.662367 6.452098 41 H 12.859540 5.808993 6.569867 6.159165 5.525979 42 H 11.906795 4.727140 3.640897 2.544184 6.712130 43 H 6.626586 5.172264 4.590863 5.263723 5.934396 44 H 11.148241 6.857776 4.779966 5.184239 7.047467 45 H 4.583062 6.842582 5.943780 7.048329 6.647919 46 H 4.597579 5.563235 4.414532 5.917182 3.817531 47 H 2.673750 8.957178 7.721309 9.091384 8.142047 48 H 2.673390 8.041719 6.638601 8.268468 6.066461 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134730 4.672887 2.394301 0.000000 40 H 4.960391 6.180208 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195811 7.016227 4.496619 5.224574 4.234973 43 H 6.849165 5.674819 6.556673 8.261326 9.376363 44 H 7.091789 8.242653 3.647722 4.459279 6.724886 45 H 7.970252 6.712405 7.409663 9.223319 11.207299 46 H 5.513792 4.974162 4.243855 5.854387 9.416668 47 H 9.700536 8.515492 8.757881 10.637968 13.290571 48 H 7.821988 7.237347 6.325779 7.910759 11.840342 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587725 0.000000 44 H 5.408657 4.166922 9.274820 0.000000 45 H 11.589754 9.338257 2.281054 10.236612 0.000000 46 H 8.334830 7.936963 4.777703 7.401909 4.298911 47 H 13.105123 11.247254 4.716003 11.429505 2.459396 48 H 10.352026 10.137670 6.332124 8.997047 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353793200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811224064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1657 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1630 857. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001291 -0.000001746 -0.000001404 2 9 0.000000869 -0.000001219 0.000001059 3 9 -0.000000654 0.000000884 0.000002725 4 8 -0.000000561 0.000000778 0.000000599 5 7 0.000000343 -0.000000554 0.000002387 6 7 0.000000118 -0.000000177 -0.000001429 7 7 -0.000000148 0.000000228 0.000002632 8 7 0.000000299 -0.000000534 0.000004135 9 7 -0.000000806 0.000001256 -0.000003445 10 6 -0.000000031 0.000000040 0.000000562 11 6 0.000000181 -0.000000245 -0.000000600 12 6 0.000000501 -0.000000781 0.000001202 13 6 -0.000000195 0.000000262 0.000001205 14 6 -0.000000376 0.000000579 -0.000001270 15 6 0.000000456 -0.000000605 -0.000001156 16 6 0.000000213 -0.000000374 0.000001322 17 6 -0.000000840 0.000001119 0.000001490 18 6 0.000000547 -0.000000689 -0.000001861 19 6 0.000000100 -0.000000182 0.000001865 20 6 -0.000000995 0.000001338 0.000002040 21 6 0.000000521 -0.000000860 0.000003196 22 6 0.000001149 -0.000001576 -0.000001920 23 6 -0.000000551 0.000000671 0.000002227 24 6 0.000000250 -0.000000292 -0.000002224 25 6 -0.000000235 0.000000191 0.000003748 26 6 0.000000604 -0.000000755 -0.000002831 27 6 -0.000000363 0.000000587 -0.000001932 28 6 0.000000347 -0.000000336 -0.000003220 29 6 -0.000000599 0.000000990 -0.000002224 30 6 -0.000000292 0.000000513 -0.000002853 31 6 -0.000000710 0.000000881 -0.000003122 32 1 0.000000534 -0.000000743 -0.000000579 33 1 0.000000575 -0.000000810 0.000000885 34 1 0.000000954 -0.000001355 0.000001129 35 1 -0.000000750 0.000001073 -0.000001322 36 1 -0.000000587 0.000000840 -0.000000894 37 1 -0.000000214 0.000000357 -0.000002095 38 1 -0.000000615 0.000000818 0.000001307 39 1 -0.000001182 0.000001622 0.000001349 40 1 0.000000464 -0.000000696 0.000002016 41 1 -0.000001477 0.000002009 0.000002305 42 1 0.000001056 -0.000001540 0.000003110 43 1 0.000001556 -0.000002123 -0.000002231 44 1 -0.000000591 0.000000713 0.000004273 45 1 0.000001083 -0.000001431 -0.000003072 46 1 -0.000000662 0.000000946 -0.000001458 47 1 0.000000577 -0.000000731 -0.000003628 48 1 -0.000001154 0.000001656 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004273 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000014 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 1.77D-11 DEPred=-5.81D-12 R=-3.05D+00 Trust test=-3.05D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.59224013D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 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-3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.037583D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632359 2.627219 2 9 0 -3.562719 -1.019403 1.751022 3 9 0 -6.953502 -0.906465 -1.481402 4 8 0 -0.769918 0.276142 -1.203112 5 7 0 -2.139464 1.986224 0.764329 6 7 0 1.556499 -1.068162 0.257566 7 7 0 -1.855729 2.696820 -0.348921 8 7 0 -3.727037 3.486201 0.631623 9 7 0 8.614135 0.926823 -1.746316 10 6 0 -1.497961 -0.215954 -0.101461 11 6 0 -0.872968 -1.582244 0.305327 12 6 0 -1.382480 0.793794 1.068555 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802239 -2.536007 -0.888555 15 6 0 0.489483 -1.405525 0.914392 16 6 0 -3.934363 -0.804118 0.467457 17 6 0 -3.417750 -0.207610 -1.772131 18 6 0 2.656135 -0.963911 1.077844 19 6 0 -5.274463 -0.974724 0.158344 20 6 0 -4.752255 -0.367596 -2.134348 21 6 0 -3.261657 2.458886 1.325467 22 6 0 2.412125 -1.233173 2.402277 23 6 0 -5.660245 -0.748766 -1.156415 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836597 3.584770 -0.383117 26 6 0 5.139768 -0.644729 1.221763 27 6 0 3.983336 -0.109745 -0.833270 28 6 0 6.342745 -0.258764 0.652456 29 6 0 5.180917 0.277379 -1.414451 30 6 0 6.368268 0.205814 -0.671549 31 6 0 7.606044 0.603017 -1.263887 32 1 0 -1.530798 -2.008693 1.069479 33 1 0 -0.332068 1.063934 1.199505 34 1 0 -1.766371 0.383437 2.001131 35 1 0 -0.133944 -2.135043 -1.652026 36 1 0 -1.794039 -2.674788 -1.326894 37 1 0 -0.424282 -3.510964 -0.570050 38 1 0 -0.985780 1.225727 -1.277550 39 1 0 -2.686391 0.084284 -2.517593 40 1 0 -5.988678 -1.270799 0.917940 41 1 0 -5.088632 -0.201810 -3.152061 42 1 0 -3.687858 2.036020 2.224131 43 1 0 3.095439 -1.208793 3.239826 44 1 0 -2.900937 4.328225 -1.165529 45 1 0 5.137313 -1.016688 2.241306 46 1 0 3.057966 -0.056586 -1.396711 47 1 0 7.264294 -0.319307 1.222368 48 1 0 5.204654 0.636783 -2.438279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545412 4.266741 6.301803 0.000000 5 N 4.998335 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058259 4.821434 7 N 5.869586 4.597161 6.344562 2.787169 1.350844 8 N 7.094650 4.645484 5.845551 4.734478 2.188133 9 N 9.345174 12.817759 15.677451 9.422257 11.093492 10 C 3.815704 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593705 2.916657 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391003 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982937 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233379 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255429 9.944756 4.298643 5.639092 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557354 21 C 5.884145 3.517134 5.730080 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040066 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624119 11.079010 5.079911 6.604510 25 C 7.016474 5.126423 6.190826 3.986298 2.087577 26 C 4.702662 8.726613 12.394466 6.453868 7.753605 27 C 4.966884 8.028012 10.984956 4.783212 6.665890 28 C 6.077045 9.995181 13.481953 7.370159 8.774985 29 C 6.285577 9.388984 12.192214 5.954587 7.826571 30 C 6.759460 10.295363 13.392632 7.158297 8.809831 31 C 8.183991 11.681746 14.639202 8.382559 10.049968 32 H 2.797389 2.360486 6.093244 3.311205 4.052525 33 H 3.241216 3.883500 7.410339 2.566106 2.075254 34 H 3.293690 2.292898 6.379515 3.357321 2.058593 35 H 4.400847 4.958012 6.931442 2.533733 5.181287 36 H 4.822377 3.916898 5.456271 3.126041 5.120310 37 H 3.893468 4.630878 7.088349 3.855179 5.911133 38 H 5.144981 4.566560 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781113 3.094367 5.749228 4.832963 2.128620 43 H 2.449356 6.825208 11.106872 6.073361 6.613655 44 H 7.958082 6.127100 6.627597 4.578431 3.128764 45 H 4.435178 8.713835 12.651423 6.959224 8.009396 46 H 4.893490 7.393829 10.047834 3.847192 5.988026 47 H 6.780615 10.862496 14.484504 8.413446 9.693087 48 H 7.109494 9.856978 12.293006 6.111564 8.124885 6 7 8 9 10 6 N 0.000000 7 N 5.117248 0.000000 8 N 6.985549 2.255300 0.000000 9 N 7.603008 10.709980 12.826127 0.000000 10 C 3.191376 2.945079 4.383166 10.308539 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572420 2.419651 3.596791 10.386218 1.549796 13 C 4.631539 3.311428 4.126003 11.733793 1.531782 14 C 3.005297 5.365029 6.865303 10.069511 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298461 12.859307 2.570148 17 C 5.440898 3.591817 4.417910 12.085275 2.544956 18 C 1.375836 5.982770 7.794068 6.859193 4.382546 19 C 6.832322 5.042351 4.745353 14.146971 3.860726 20 C 6.783246 4.579111 4.853186 13.434526 3.840059 21 C 6.065898 2.199277 1.324150 12.361938 3.507353 22 C 2.314976 6.420944 7.943363 7.767969 4.753126 23 C 7.360894 5.196004 4.986915 14.384489 4.326827 24 C 2.449016 6.709752 8.678913 5.391732 5.485053 25 C 6.431139 1.323528 1.353623 11.833946 4.039404 26 C 3.734808 7.910120 9.799647 4.832235 6.781903 27 C 2.828078 6.496621 8.632878 4.832435 5.530953 28 C 4.870238 8.772298 10.743636 3.509834 7.876985 29 C 4.212188 7.516877 9.686826 3.509829 6.824567 30 C 5.063535 8.599031 10.694596 2.592083 7.898129 31 C 6.457914 9.733773 11.846706 1.163544 9.214383 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999962 2.717625 4.209000 9.419725 2.165626 34 H 4.023510 3.298860 3.917513 11.049595 2.202773 35 H 2.764485 5.292403 7.051507 9.268916 2.819166 36 H 4.039538 5.460257 6.747596 11.021688 2.763189 37 H 3.252034 6.374522 7.830231 10.137581 3.497063 38 H 3.752558 1.945066 4.033506 9.616000 1.929756 39 H 5.199208 3.495494 4.751162 11.358109 2.709281 40 H 7.576731 5.867555 5.275040 15.005664 4.724237 41 H 7.518902 5.168298 5.456338 13.820845 4.711611 42 H 6.403640 3.227065 2.154215 12.974351 3.908378 43 H 3.358867 7.255825 8.682849 7.738118 5.766216 44 H 7.142474 2.102567 2.149697 12.020971 4.873413 45 H 4.093910 8.330790 10.071930 5.636192 7.082131 46 H 2.452411 5.729181 7.918443 5.653347 4.739150 47 H 5.836998 9.733489 11.646469 3.491130 8.862297 48 H 4.845973 7.645795 9.865018 3.491060 7.149330 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486853 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404546 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523855 3.402192 5.991627 5.401269 22 C 3.912913 4.504047 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528359 6.982786 5.318050 3.578056 25 C 5.570263 3.465740 4.006575 6.469776 6.135909 26 C 6.154006 6.680759 8.288422 6.583147 4.722123 27 C 5.200803 5.764139 6.971628 5.365774 4.115869 28 C 7.344292 7.807696 9.382832 7.655805 5.970289 29 C 6.562420 7.036347 8.237094 6.632485 5.501384 30 C 7.522430 7.965412 9.363143 7.679899 6.298551 31 C 8.895586 9.288178 10.656928 8.982960 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745509 1.088790 2.860912 4.219360 3.077379 35 H 2.164019 4.187899 3.522084 1.090998 2.739956 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746291 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635897 6.479563 41 H 5.624140 5.704419 3.426537 5.380065 7.007163 42 H 4.969632 2.862385 3.711727 6.238513 5.568646 43 H 4.949647 5.364376 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798623 7.183240 6.978317 45 H 6.339664 6.867378 8.570082 6.883504 4.849146 46 H 4.547176 5.149587 6.111826 4.615943 3.709170 47 H 8.285591 8.719482 10.374908 8.627787 6.868245 48 H 7.027727 7.464106 8.476816 6.967855 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751772 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440336 4.090194 6.840842 4.147680 4.709693 22 C 6.648724 7.243267 1.373378 8.011596 8.523997 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881130 7.709851 1.467735 9.232577 9.085671 25 C 4.603358 4.080349 7.279768 5.198592 4.728399 26 C 9.106824 9.076651 2.508191 10.473584 10.449517 27 C 8.053819 7.461040 2.478592 9.350847 8.835714 28 C 10.293231 10.057261 3.777471 11.649733 11.440155 29 C 9.370141 8.619757 3.758572 10.646897 9.980087 30 C 10.414486 9.856387 4.267150 11.731819 11.230967 31 C 11.754088 11.065237 5.695663 13.054481 12.426880 32 H 2.755097 3.857361 4.315327 3.989271 4.830682 33 H 4.123354 4.468656 3.613352 5.446781 5.718559 34 H 2.909061 4.160998 4.714485 4.188935 5.155748 35 H 4.550468 3.809567 4.075326 5.572137 4.968430 36 H 3.361560 2.986911 5.339842 4.148433 3.837467 37 H 4.552374 4.617142 4.323425 5.521533 5.573072 38 H 3.982394 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348590 4.590964 7.110542 3.981127 5.089858 43 H 7.567557 8.279113 2.219712 8.922196 9.548595 44 H 5.484119 4.605309 7.995029 5.958820 5.139721 45 H 9.245920 9.484270 2.740925 10.618171 10.833799 46 H 7.275067 6.488347 2.666107 8.525876 7.851140 47 H 11.234539 11.094394 4.655269 12.600879 12.476671 48 H 9.697481 8.689223 4.628207 10.915645 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711899 8.835276 0.000000 24 C 7.860913 2.536322 9.745509 0.000000 25 C 2.089868 7.649842 5.229772 8.000712 0.000000 26 C 8.956960 3.029838 11.059243 1.403628 9.169881 27 C 7.984230 3.768230 9.670131 1.403630 7.769399 28 C 10.004155 4.411477 12.148411 2.425153 10.005273 29 C 9.140196 4.951302 10.892674 2.426029 8.734015 30 C 10.089592 5.212501 12.076070 2.799649 9.809694 31 C 11.325014 6.617337 13.335416 4.228188 10.895659 32 H 4.797986 4.233725 4.857402 5.688929 5.924692 33 H 3.247192 3.775441 6.101288 4.632147 3.889984 34 H 2.645731 4.498241 5.139478 5.982700 4.132621 35 H 6.304938 4.871675 5.719038 4.864288 6.452188 36 H 5.961840 5.803171 4.322750 6.375337 6.415583 37 H 6.876249 4.697688 5.948855 5.370261 7.496909 38 H 3.670967 5.579702 5.075817 5.536907 3.128997 39 H 4.553984 7.206642 3.374994 7.310131 4.102676 40 H 4.638240 8.531012 2.164101 9.965670 5.933373 41 H 5.519546 9.390194 2.146743 9.746187 5.203546 42 H 1.080768 6.923088 4.803482 8.248587 3.149764 43 H 7.584808 1.081203 9.808189 2.945842 8.443519 44 H 3.135220 8.478622 5.778383 8.579174 1.081219 45 H 9.135703 2.738508 11.322700 2.164574 9.573100 46 H 7.326356 4.029116 8.748947 2.148171 7.002337 47 H 10.886902 5.076503 13.148641 3.409850 10.947484 48 H 9.442683 5.892872 11.027645 3.411086 8.807726 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512865 8.386326 33 H 5.732453 4.912474 6.826560 6.151783 7.009402 34 H 7.025618 6.429323 8.245551 7.742239 8.564294 35 H 6.188032 4.660922 7.125909 5.841573 6.979951 36 H 7.661232 6.340440 8.715633 7.574495 8.680473 37 H 6.510342 5.573570 7.606838 6.817831 7.743609 38 H 6.875137 5.164589 7.722430 6.240693 7.449126 39 H 8.704196 6.881850 9.575604 7.946618 9.241727 40 H 11.150184 10.190969 12.375730 11.515066 12.545955 41 H 11.133134 9.364073 12.047986 10.426530 11.729436 42 H 9.279986 8.532246 10.409092 9.746140 10.623572 43 H 2.927461 4.311192 4.259347 5.312271 5.292578 44 H 9.751020 8.197511 10.478130 9.043654 10.156597 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324324 3.300742 0.000000 34 H 9.927272 2.577937 1.778457 0.000000 35 H 8.219188 3.061659 4.289982 4.727909 0.000000 36 H 9.955378 2.501116 4.743216 4.519874 1.775655 37 H 9.049442 2.483797 4.906070 4.855773 1.774296 38 H 8.614372 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310804 4.507702 4.621125 3.491362 40 H 13.895612 4.521078 6.125969 4.662368 6.452097 41 H 12.859539 5.808993 6.569866 6.159166 5.525977 42 H 11.906804 4.727138 3.640897 2.544184 6.712128 43 H 6.626587 5.172264 4.590860 5.263721 5.934398 44 H 11.148252 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842584 5.943775 7.048325 6.647925 46 H 4.597579 5.563234 4.414548 5.917194 3.817521 47 H 2.673750 8.957179 7.721308 9.091383 8.142050 48 H 2.673390 8.041718 6.638616 8.268479 6.066453 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822041 0.000000 39 H 3.134731 4.672887 2.394301 0.000000 40 H 4.960389 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195808 7.016224 4.496618 5.224572 4.234969 43 H 6.849166 5.674820 6.556670 8.261325 9.376363 44 H 7.091788 8.242652 3.647722 4.459276 6.724883 45 H 7.970256 6.712412 7.409658 9.223318 11.207299 46 H 5.513784 4.974148 4.243867 5.854389 9.416671 47 H 9.700538 8.515494 8.757879 10.637967 13.290572 48 H 7.821981 7.237335 6.325790 7.910761 11.840345 41 42 43 44 45 41 H 0.000000 42 H 5.989448 0.000000 43 H 10.433084 7.587724 0.000000 44 H 5.408654 4.166922 9.274818 0.000000 45 H 11.589753 9.338252 2.281051 10.236605 0.000000 46 H 8.334831 7.936979 4.777704 7.401929 4.298911 47 H 13.105122 11.247254 4.716002 11.429503 2.459395 48 H 10.352027 10.137687 6.332126 8.997069 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354173716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811604461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001285 -0.000001744 -0.000001409 2 9 0.000000836 -0.000001220 0.000001047 3 9 -0.000000717 0.000000876 0.000002707 4 8 -0.000000536 0.000000749 0.000000539 5 7 0.000000217 -0.000000571 0.000002520 6 7 0.000000186 -0.000000134 -0.000001449 7 7 -0.000000130 0.000000204 0.000002578 8 7 0.000000325 -0.000000576 0.000004164 9 7 -0.000000875 0.000001238 -0.000003420 10 6 -0.000000073 0.000000002 0.000000617 11 6 0.000000131 -0.000000213 -0.000000665 12 6 0.000000556 -0.000000767 0.000001207 13 6 -0.000000247 0.000000248 0.000001148 14 6 -0.000000386 0.000000554 -0.000001273 15 6 0.000000487 -0.000000623 -0.000001078 16 6 0.000000219 -0.000000360 0.000001294 17 6 -0.000000775 0.000001109 0.000001562 18 6 0.000000463 -0.000000719 -0.000001873 19 6 0.000000141 -0.000000179 0.000001898 20 6 -0.000001013 0.000001341 0.000002013 21 6 0.000000615 -0.000000893 0.000003160 22 6 0.000001148 -0.000001592 -0.000001887 23 6 -0.000000497 0.000000677 0.000002267 24 6 0.000000285 -0.000000283 -0.000002212 25 6 -0.000000280 0.000000278 0.000003751 26 6 0.000000626 -0.000000769 -0.000002813 27 6 -0.000000397 0.000000608 -0.000001981 28 6 0.000000298 -0.000000384 -0.000003131 29 6 -0.000000653 0.000000991 -0.000002224 30 6 -0.000000348 0.000000513 -0.000002862 31 6 -0.000000511 0.000000944 -0.000003207 32 1 0.000000554 -0.000000742 -0.000000565 33 1 0.000000574 -0.000000800 0.000000897 34 1 0.000000947 -0.000001361 0.000001104 35 1 -0.000000743 0.000001083 -0.000001318 36 1 -0.000000575 0.000000844 -0.000000886 37 1 -0.000000216 0.000000358 -0.000002095 38 1 -0.000000616 0.000000838 0.000001307 39 1 -0.000001180 0.000001614 0.000001354 40 1 0.000000463 -0.000000694 0.000002020 41 1 -0.000001488 0.000002010 0.000002284 42 1 0.000001061 -0.000001502 0.000003077 43 1 0.000001562 -0.000002119 -0.000002253 44 1 -0.000000591 0.000000721 0.000004256 45 1 0.000001082 -0.000001451 -0.000003084 46 1 -0.000000654 0.000000960 -0.000001453 47 1 0.000000605 -0.000000748 -0.000003616 48 1 -0.000001163 0.000001683 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004256 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000024 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 Trust test= 0.00D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.21590092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 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2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 1.06849 0.00000 0.00000 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D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.357701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632385 2.627216 2 9 0 -3.562714 -1.019384 1.751031 3 9 0 -6.953512 -0.906459 -1.481378 4 8 0 -0.769921 0.276119 -1.203129 5 7 0 -2.139446 1.986225 0.764307 6 7 0 1.556494 -1.068166 0.257567 7 7 0 -1.855716 2.696810 -0.348953 8 7 0 -3.727005 3.486217 0.631605 9 7 0 8.614121 0.926872 -1.746295 10 6 0 -1.497959 -0.215964 -0.101470 11 6 0 -0.872972 -1.582253 0.305328 12 6 0 -1.382467 0.793793 1.068538 13 6 0 -2.971775 -0.418665 -0.466350 14 6 0 -0.802246 -2.536026 -0.888548 15 6 0 0.489479 -1.405536 0.914393 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417757 -0.207627 -1.772131 18 6 0 2.656131 -0.963921 1.077845 19 6 0 -5.274465 -0.974710 0.158361 20 6 0 -4.752264 -0.367610 -2.134340 21 6 0 -3.261628 2.458904 1.325452 22 6 0 2.412124 -1.233195 2.402276 23 6 0 -5.660252 -0.748764 -1.156398 24 6 0 3.943308 -0.572075 0.491433 25 6 0 -2.836575 3.584769 -0.383145 26 6 0 5.139768 -0.644769 1.221753 27 6 0 3.983322 -0.109694 -0.833249 28 6 0 6.342743 -0.258791 0.652451 29 6 0 5.180901 0.277443 -1.414426 30 6 0 6.368258 0.205839 -0.671536 31 6 0 7.606032 0.603055 -1.263870 32 1 0 -1.530804 -2.008695 1.069482 33 1 0 -0.332053 1.063928 1.199481 34 1 0 -1.766357 0.383444 2.001118 35 1 0 -0.133947 -2.135070 -1.652020 36 1 0 -1.794046 -2.674803 -1.326888 37 1 0 -0.424296 -3.510982 -0.570035 38 1 0 -0.985778 1.225704 -1.277574 39 1 0 -2.686399 0.084255 -2.517599 40 1 0 -5.988679 -1.270773 0.917963 41 1 0 -5.088645 -0.201832 -3.152053 42 1 0 -3.687824 2.036050 2.224124 43 1 0 3.095439 -1.208818 3.239824 44 1 0 -2.900915 4.328219 -1.165562 45 1 0 5.137318 -1.016770 2.241280 46 1 0 3.057948 -0.056505 -1.396680 47 1 0 7.264297 -0.319366 1.222352 48 1 0 5.204632 0.636887 -2.438240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545426 4.266742 6.301802 0.000000 5 N 4.998351 3.468862 6.048632 2.944634 0.000000 6 N 2.562168 5.332833 8.687363 3.058258 4.821417 7 N 5.869605 4.597159 6.344561 2.787169 1.350844 8 N 7.094664 4.645487 5.845566 4.734482 2.188133 9 N 9.345172 12.817742 15.677451 9.422248 11.093447 10 C 3.815713 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105091 6.373537 2.395748 3.814270 12 C 3.593719 2.916656 6.358417 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109473 6.391010 2.829870 4.997078 15 C 1.749150 4.155640 7.834980 2.982943 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233383 3.618374 3.615863 2.751147 3.588954 18 C 2.536710 6.255421 9.944755 4.298647 5.639080 19 C 6.554955 2.338522 2.347892 4.869204 4.354613 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884157 3.517137 5.730092 4.167359 1.340747 22 C 1.712500 6.014027 10.144193 5.040078 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624109 11.079010 5.079911 6.604487 25 C 7.016491 5.126423 6.190833 3.986302 2.087577 26 C 4.702662 8.726607 12.394467 6.453876 7.753602 27 C 4.966883 8.027995 10.984955 4.783197 6.665834 28 C 6.077045 9.995172 13.481954 7.370162 8.774973 29 C 6.285575 9.388966 12.192213 5.954572 7.826512 30 C 6.759459 10.295349 13.392632 7.158291 8.809793 31 C 8.183990 11.681731 14.639203 8.382551 10.049926 32 H 2.797387 2.360488 6.093240 3.311205 4.052526 33 H 3.241237 3.883499 7.410340 2.566108 2.075254 34 H 3.293700 2.292895 6.379514 3.357321 2.058593 35 H 4.400839 4.958019 6.931455 2.533732 5.181288 36 H 4.822371 3.916910 5.456280 3.126034 5.120311 37 H 3.893454 4.630883 7.088353 3.855178 5.911134 38 H 5.144998 4.566560 6.340465 0.976652 2.465486 39 H 6.427118 4.495236 4.501501 2.331852 3.832434 40 H 6.973148 2.577305 2.611601 5.841861 5.044625 41 H 8.347287 5.199720 2.601035 4.762155 5.368729 42 H 5.781122 3.094373 5.749245 4.832968 2.128620 43 H 2.449357 6.825203 11.106871 6.073374 6.613661 44 H 7.958100 6.127099 6.627603 4.578434 3.128764 45 H 4.435178 8.713834 12.651423 6.959237 8.009415 46 H 4.893489 7.393807 10.047831 3.847165 5.987948 47 H 6.780615 10.862490 14.484506 8.413454 9.693087 48 H 7.109492 9.856956 12.293004 6.111541 8.124808 6 7 8 9 10 6 N 0.000000 7 N 5.117234 0.000000 8 N 6.985533 2.255300 0.000000 9 N 7.603009 10.709936 12.826069 0.000000 10 C 3.191370 2.945079 4.383171 10.308526 0.000000 11 C 2.483722 4.438946 5.825920 10.025458 1.556547 12 C 3.572402 2.419652 3.596792 10.386182 1.549796 13 C 4.631536 3.311427 4.126013 11.733785 1.531782 14 C 3.005303 5.365028 6.865310 10.069526 2.546801 15 C 1.297598 4.891341 6.464360 8.861670 2.529223 16 C 5.501209 4.152559 4.298469 12.859296 2.570149 17 C 5.440898 3.591819 4.417926 12.085274 2.544956 18 C 1.375835 5.982763 7.794054 6.859192 4.382543 19 C 6.832319 5.042348 4.745363 14.146963 3.860726 20 C 6.783246 4.579112 4.853204 13.434527 3.840060 21 C 6.065880 2.199277 1.324150 12.361884 3.507357 22 C 2.314976 6.420954 7.943364 7.767967 4.753131 23 C 7.360893 5.196002 4.986929 14.384487 4.326827 24 C 2.449016 6.709734 8.678887 5.391731 5.485046 25 C 6.431125 1.323528 1.353623 11.833894 4.039407 26 C 3.734805 7.910124 9.799642 4.832235 6.781904 27 C 2.828081 6.496565 8.632816 4.832435 5.530935 28 C 4.870236 8.772292 10.743619 3.509834 7.876982 29 C 4.212190 7.516817 9.686756 3.509829 6.824550 30 C 5.063536 8.598996 10.694549 2.592083 7.898118 31 C 6.457914 9.733733 11.846652 1.163544 9.214371 32 H 3.327944 4.925373 5.933725 10.930034 2.141515 33 H 2.999939 2.717627 4.208998 9.419682 2.165626 34 H 4.023491 3.298860 3.917513 11.049559 2.202772 35 H 2.764489 5.292404 7.051516 9.268931 2.819167 36 H 4.039542 5.460255 6.747606 11.021702 2.763187 37 H 3.252047 6.374521 7.830238 10.137610 3.497063 38 H 3.752552 1.945066 4.033510 9.615980 1.929756 39 H 5.199208 3.495497 4.751177 11.358111 2.709280 40 H 7.576728 5.867552 5.275047 15.005655 4.724238 41 H 7.518904 5.168300 5.456358 13.820851 4.711611 42 H 6.403622 3.227065 2.154214 12.974296 3.908384 43 H 3.358867 7.255838 8.682851 7.738114 5.766222 44 H 7.142462 2.102567 2.149697 12.020918 4.873415 45 H 4.093905 8.330816 10.071949 5.636193 7.082137 46 H 2.452418 5.729098 7.918359 5.653346 4.739123 47 H 5.836996 9.733496 11.646465 3.491131 8.862298 48 H 4.845977 7.645712 9.864926 3.491059 7.149306 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827332 4.486852 17 C 3.561090 3.635196 1.395888 3.611517 4.890694 18 C 3.665199 4.404534 5.861328 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851234 5.829258 20 C 4.740912 4.791953 2.440275 4.675112 6.152067 21 C 4.803882 2.523855 3.402201 5.991634 5.401265 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183269 6.522171 24 C 4.924596 5.528338 6.982782 5.318056 3.578056 25 C 5.570265 3.465741 4.006580 6.469780 6.135909 26 C 6.154004 6.680755 8.288422 6.583141 4.722121 27 C 5.200806 5.764094 6.971617 5.365799 4.115871 28 C 7.344290 7.807685 9.382831 7.655804 5.970288 29 C 6.562424 7.036301 8.237083 6.632510 5.501386 30 C 7.522430 7.965381 9.363136 7.679912 6.298551 31 C 8.895587 9.288145 10.656920 8.982974 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745507 1.088790 2.860911 4.219359 3.077372 35 H 2.164018 4.187897 3.522091 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746289 3.881244 2.131195 3.615206 4.907570 40 H 5.161666 5.049979 3.426969 5.635906 6.479560 41 H 5.624139 5.704420 3.426538 5.380068 7.007164 42 H 4.969636 2.862386 3.711738 6.238523 5.568642 43 H 4.949648 5.364381 7.153401 5.830684 3.498193 44 H 6.419482 4.448489 4.798627 7.183244 6.978318 45 H 6.339659 6.867391 8.570086 6.883486 4.849142 46 H 4.547183 5.149524 6.111811 4.615984 3.709174 47 H 8.285588 8.719479 10.374909 8.627780 6.868243 48 H 7.027732 7.464046 8.476802 6.967891 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751774 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440344 4.090206 6.840827 4.147689 4.709706 22 C 6.648722 7.243271 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709852 1.467735 9.232572 9.085673 25 C 4.603361 4.080359 7.279759 5.198595 4.728409 26 C 9.106822 9.076655 2.508191 10.473582 10.449521 27 C 8.053807 7.461036 2.478592 9.350838 8.835713 28 C 10.293226 10.057265 3.777470 11.649730 11.440159 29 C 9.370129 8.619754 3.758572 10.646888 9.980087 30 C 10.414477 9.856386 4.267149 11.731813 11.230969 31 C 11.754079 11.065237 5.695662 13.054474 12.426882 32 H 2.755095 3.857357 4.315326 3.989269 4.830677 33 H 4.123354 4.468658 3.613338 5.446781 5.718560 34 H 2.909059 4.160998 4.714470 4.188934 5.155748 35 H 4.550477 3.809576 4.075326 5.572149 4.968441 36 H 3.361571 2.986910 5.339844 4.148445 3.837469 37 H 4.552378 4.617141 4.323431 5.521537 5.573074 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355177 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348602 4.590978 7.110524 3.981142 5.089875 43 H 7.567555 8.279118 2.219712 8.922193 9.548598 44 H 5.484121 4.605318 7.995022 5.958823 5.139730 45 H 9.245920 9.484276 2.740924 10.618171 10.833803 46 H 7.275051 6.488340 2.666108 8.525864 7.851136 47 H 11.234537 11.094399 4.655269 12.600878 12.476676 48 H 9.697465 8.689217 4.628207 10.915634 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711911 8.835275 0.000000 24 C 7.860886 2.536322 9.745508 0.000000 25 C 2.089868 7.649849 5.229778 8.000690 0.000000 26 C 8.956953 3.029839 11.059243 1.403628 9.169882 27 C 7.984171 3.768228 9.670127 1.403630 7.769340 28 C 10.004137 4.411477 12.148412 2.425153 10.005263 29 C 9.140131 4.951300 10.892671 2.426028 8.733949 30 C 10.089548 5.212499 12.076068 2.799648 9.809653 31 C 11.324964 6.617335 13.335414 4.228187 10.895611 32 H 4.797990 4.233723 4.857398 5.688929 5.924694 33 H 3.247189 3.775446 6.101289 4.632121 3.889984 34 H 2.645731 4.498238 5.139477 5.982678 4.132621 35 H 6.304945 4.871670 5.719050 4.864293 6.452194 36 H 5.961849 5.803168 4.322759 6.375342 6.415587 37 H 6.876254 4.697683 5.948858 5.370275 7.496913 38 H 3.670970 5.579715 5.075817 5.536902 3.129000 39 H 4.553996 7.206648 3.374994 7.310134 4.102687 40 H 4.638247 8.531007 2.164101 9.965664 5.933374 41 H 5.519561 9.390198 2.146743 9.746191 5.203558 42 H 1.080768 6.923082 4.803498 8.248558 3.149763 43 H 7.584808 1.081203 9.808188 2.945841 8.443529 44 H 3.135220 8.478631 5.778388 8.579155 1.081219 45 H 9.135718 2.738511 11.322701 2.164574 9.573126 46 H 7.326277 4.029113 8.748941 2.148172 7.002252 47 H 10.886896 5.076504 13.148643 3.409850 10.947488 48 H 9.442599 5.892869 11.027640 3.411086 8.807635 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732449 4.912417 6.826546 6.151725 7.009365 34 H 7.025610 6.429279 8.245537 7.742194 8.564262 35 H 6.188024 4.660948 7.125905 5.841599 6.979963 36 H 7.661227 6.340461 8.715632 7.574517 8.680484 37 H 6.510338 5.573612 7.606842 6.817873 7.743634 38 H 6.875145 5.164559 7.722431 6.240662 7.449111 39 H 8.704202 6.881848 9.575610 7.946617 9.241729 40 H 11.150179 10.190959 12.375725 11.515056 12.545947 41 H 11.133140 9.364076 12.047993 10.426535 11.729441 42 H 9.279974 8.532188 10.409070 9.746077 10.623526 43 H 2.927463 4.311187 4.259347 5.312265 5.292574 44 H 9.751024 8.197452 10.478123 9.043587 10.156557 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324284 3.300744 0.000000 34 H 9.927238 2.577937 1.778457 0.000000 35 H 8.219201 3.061658 4.289976 4.727906 0.000000 36 H 9.955390 2.501117 4.743214 4.519875 1.775655 37 H 9.049469 2.483796 4.906068 4.855771 1.774296 38 H 8.614354 4.033244 2.566969 3.473979 3.487210 39 H 10.381481 4.310799 4.507703 4.621125 3.491367 40 H 13.895603 4.521077 6.125969 4.662367 6.452108 41 H 12.859546 5.808989 6.569868 6.159166 5.525988 42 H 11.906753 4.727144 3.640895 2.544184 6.712137 43 H 6.626582 5.172263 4.590869 5.263720 5.934392 44 H 11.148204 6.857777 4.779966 5.184239 7.047472 45 H 4.583063 6.842577 5.943792 7.048333 6.647903 46 H 4.597579 5.563240 4.414468 5.917137 3.817568 47 H 2.673750 8.957176 7.721305 9.091377 8.142040 48 H 2.673390 8.041723 6.638543 8.268423 6.066491 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822040 0.000000 39 H 3.134723 4.672884 2.394301 0.000000 40 H 4.960403 6.180213 6.006812 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195822 7.016232 4.496621 5.224585 4.234981 43 H 6.849163 5.674815 6.556685 8.261332 9.376357 44 H 7.091791 8.242655 3.647724 4.459288 6.724884 45 H 7.970239 6.712387 7.409678 9.223326 11.207296 46 H 5.513819 4.974211 4.243815 5.854383 9.416659 47 H 9.700530 8.515488 8.757888 10.637974 13.290568 48 H 7.822013 7.237392 6.325743 7.910757 11.840332 41 42 43 44 45 41 H 0.000000 42 H 5.989466 0.000000 43 H 10.433089 7.587719 0.000000 44 H 5.408666 4.166922 9.274830 0.000000 45 H 11.589758 9.338262 2.281061 10.236634 0.000000 46 H 8.334833 7.936904 4.777698 7.401843 4.298912 47 H 13.105129 11.247243 4.716004 11.429511 2.459396 48 H 10.352030 10.137606 6.332119 8.996973 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355843193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813274281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2455 923. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001314 -0.000001741 -0.000001313 2 9 0.000000928 -0.000001211 0.000001071 3 9 -0.000000575 0.000000901 0.000002744 4 8 -0.000000610 0.000000844 0.000000728 5 7 0.000000613 -0.000000506 0.000002091 6 7 0.000000010 -0.000000272 -0.000001355 7 7 -0.000000310 0.000000209 0.000002862 8 7 0.000000113 -0.000000355 0.000004065 9 7 -0.000000722 0.000001276 -0.000003469 10 6 -0.000000020 0.000000184 0.000000484 11 6 0.000000267 -0.000000379 -0.000000507 12 6 0.000000379 -0.000000754 0.000001208 13 6 -0.000000104 0.000000241 0.000001319 14 6 -0.000000366 0.000000669 -0.000001249 15 6 0.000000405 -0.000000555 -0.000001407 16 6 0.000000335 -0.000000364 0.000001347 17 6 -0.000000927 0.000001137 0.000001398 18 6 0.000000790 -0.000000574 -0.000001804 19 6 -0.000000019 -0.000000197 0.000001832 20 6 -0.000000902 0.000001351 0.000002044 21 6 0.000000486 -0.000000885 0.000003241 22 6 0.000001162 -0.000001558 -0.000002090 23 6 -0.000000683 0.000000645 0.000002153 24 6 0.000000133 -0.000000328 -0.000002235 25 6 0.000000016 0.000000016 0.000003673 26 6 0.000000417 -0.000000768 -0.000002861 27 6 -0.000000375 0.000000502 -0.000001716 28 6 0.000000427 -0.000000334 -0.000003163 29 6 -0.000000754 0.000001007 -0.000002353 30 6 -0.000000278 0.000000478 -0.000002757 31 6 -0.000000628 0.000000909 -0.000003183 32 1 0.000000491 -0.000000746 -0.000000595 33 1 0.000000554 -0.000000861 0.000000861 34 1 0.000000985 -0.000001319 0.000001163 35 1 -0.000000766 0.000001048 -0.000001333 36 1 -0.000000605 0.000000833 -0.000000909 37 1 -0.000000203 0.000000342 -0.000002100 38 1 -0.000000604 0.000000763 0.000001284 39 1 -0.000001210 0.000001628 0.000001336 40 1 0.000000455 -0.000000699 0.000002022 41 1 -0.000001459 0.000002004 0.000002350 42 1 0.000001022 -0.000001638 0.000003228 43 1 0.000001526 -0.000002141 -0.000002209 44 1 -0.000000616 0.000000725 0.000004293 45 1 0.000001103 -0.000001403 -0.000003091 46 1 -0.000000652 0.000000941 -0.000001457 47 1 0.000000578 -0.000000715 -0.000003648 48 1 -0.000001120 0.000001649 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004293 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000050 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 2.64D-11 DEPred=-8.36D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.90407258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.450067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632346 2.627221 2 9 0 -3.562721 -1.019409 1.751019 3 9 0 -6.953497 -0.906470 -1.481413 4 8 0 -0.769917 0.276152 -1.203103 5 7 0 -2.139472 1.986225 0.764338 6 7 0 1.556501 -1.068160 0.257566 7 7 0 -1.855735 2.696825 -0.348909 8 7 0 -3.727054 3.486192 0.631625 9 7 0 8.614142 0.926801 -1.746325 10 6 0 -1.497961 -0.215949 -0.101456 11 6 0 -0.872967 -1.582239 0.305329 12 6 0 -1.382486 0.793796 1.068563 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.536000 -0.888556 15 6 0 0.489484 -1.405519 0.914393 16 6 0 -3.934363 -0.804121 0.467454 17 6 0 -3.417746 -0.207605 -1.772131 18 6 0 2.656137 -0.963906 1.077844 19 6 0 -5.274462 -0.974730 0.158337 20 6 0 -4.752250 -0.367593 -2.134352 21 6 0 -3.261672 2.458878 1.325469 22 6 0 2.412126 -1.233162 2.402279 23 6 0 -5.660242 -0.748769 -1.156422 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836608 3.584769 -0.383108 26 6 0 5.139770 -0.644722 1.221764 27 6 0 3.983340 -0.109756 -0.833275 28 6 0 6.342748 -0.258762 0.652454 29 6 0 5.180922 0.277362 -1.414459 30 6 0 6.368273 0.205803 -0.671555 31 6 0 7.606050 0.603000 -1.263895 32 1 0 -1.530795 -2.008691 1.069480 33 1 0 -0.332074 1.063939 1.199516 34 1 0 -1.766378 0.383436 2.001138 35 1 0 -0.133944 -2.135032 -1.652027 36 1 0 -1.794037 -2.674782 -1.326893 37 1 0 -0.424276 -3.510956 -0.570053 38 1 0 -0.985780 1.225736 -1.277540 39 1 0 -2.686387 0.084295 -2.517590 40 1 0 -5.988678 -1.270809 0.917930 41 1 0 -5.088625 -0.201804 -3.152065 42 1 0 -3.687876 2.036006 2.224130 43 1 0 3.095440 -1.208779 3.239828 44 1 0 -2.900947 4.328227 -1.165518 45 1 0 5.137313 -1.016671 2.241310 46 1 0 3.057971 -0.056603 -1.396717 47 1 0 7.264296 -0.319301 1.222368 48 1 0 5.204660 0.636757 -2.438290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686015 0.000000 4 O 4.545405 4.266740 6.301803 0.000000 5 N 4.998329 3.468863 6.048629 2.944632 0.000000 6 N 2.562168 5.332843 8.687362 3.058260 4.821443 7 N 5.869577 4.597162 6.344563 2.787169 1.350844 8 N 7.094646 4.645480 5.845541 4.734474 2.188134 9 N 9.345174 12.817766 15.677450 9.422260 11.093513 10 C 3.815700 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105088 6.373536 2.395747 3.814271 12 C 3.593698 2.916656 6.358416 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826795 14 C 3.952760 4.109462 6.390998 2.829873 4.997077 15 C 1.749151 4.155646 7.834980 2.982935 4.293932 16 C 5.235167 1.353516 3.594958 3.737843 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255433 9.944756 4.298641 5.639098 19 C 6.554959 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557353 21 C 5.884141 3.517130 5.730072 4.167352 1.340747 22 C 1.712500 6.014036 10.144195 5.040060 5.810710 23 C 7.506175 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624124 11.079010 5.079910 6.604521 25 C 7.016467 5.126421 6.190822 3.986296 2.087577 26 C 4.702662 8.726617 12.394466 6.453866 7.753611 27 C 4.966885 8.028019 10.984956 4.783216 6.665909 28 C 6.077046 9.995186 13.481953 7.370158 8.774995 29 C 6.285577 9.388991 12.192213 5.954591 7.826592 30 C 6.759460 10.295370 13.392631 7.158299 8.809847 31 C 8.183991 11.681753 14.639201 8.382562 10.049987 32 H 2.797391 2.360486 6.093245 3.311205 4.052524 33 H 3.241208 3.883500 7.410339 2.566104 2.075254 34 H 3.293686 2.292898 6.379516 3.357321 2.058593 35 H 4.400851 4.958008 6.931434 2.533733 5.181286 36 H 4.822379 3.916892 5.456265 3.126046 5.120309 37 H 3.893474 4.630877 7.088346 3.855179 5.911133 38 H 5.144973 4.566560 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832429 40 H 6.973155 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368723 42 H 5.781111 3.094359 5.749217 4.832959 2.128620 43 H 2.449356 6.825212 11.106873 6.073355 6.613653 44 H 7.958074 6.127099 6.627594 4.578429 3.128764 45 H 4.435178 8.713839 12.651423 6.959220 8.009397 46 H 4.893490 7.393836 10.047833 3.847199 5.988049 47 H 6.780615 10.862501 14.484504 8.413445 9.693095 48 H 7.109494 9.856986 12.293004 6.111570 8.124911 6 7 8 9 10 6 N 0.000000 7 N 5.117254 0.000000 8 N 6.985556 2.255301 0.000000 9 N 7.603008 10.709999 12.826154 0.000000 10 C 3.191379 2.945079 4.383162 10.308545 0.000000 11 C 2.483722 4.438948 5.825914 10.025457 1.556547 12 C 3.572428 2.419651 3.596791 10.386234 1.549796 13 C 4.631540 3.311428 4.125996 11.733797 1.531782 14 C 3.005294 5.365029 6.865297 10.069505 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152562 4.298455 12.859311 2.570148 17 C 5.440898 3.591818 4.417901 12.085275 2.544956 18 C 1.375836 5.982773 7.794075 6.859193 4.382547 19 C 6.832323 5.042352 4.745345 14.146974 3.860725 20 C 6.783244 4.579112 4.853176 13.434524 3.840059 21 C 6.065906 2.199277 1.324150 12.361964 3.507349 22 C 2.314976 6.420940 7.943365 7.767970 4.753124 23 C 7.360894 5.196005 4.986905 14.384490 4.326827 24 C 2.449015 6.709759 8.678926 5.391732 5.485056 25 C 6.431145 1.323528 1.353623 11.833969 4.039402 26 C 3.734808 7.910123 9.799657 4.832235 6.781905 27 C 2.828077 6.496639 8.632899 4.832436 5.530958 28 C 4.870238 8.772306 10.743650 3.509834 7.876987 29 C 4.212187 7.516897 9.686851 3.509830 6.824574 30 C 5.063535 8.599046 10.694617 2.592084 7.898134 31 C 6.457914 9.733790 11.846731 1.163544 9.214388 32 H 3.327943 4.925373 5.933718 10.930033 2.141516 33 H 2.999972 2.717624 4.209002 9.419744 2.165625 34 H 4.023518 3.298860 3.917513 11.049611 2.202774 35 H 2.764483 5.292403 7.051501 9.268912 2.819165 36 H 4.039536 5.460259 6.747589 11.021684 2.763189 37 H 3.252028 6.374522 7.830227 10.137569 3.497063 38 H 3.752560 1.945066 4.033504 9.616009 1.929756 39 H 5.199206 3.495494 4.751153 11.358108 2.709282 40 H 7.576733 5.867557 5.275033 15.005669 4.724237 41 H 7.518900 5.168299 5.456327 13.820841 4.711611 42 H 6.403648 3.227065 2.154215 12.974378 3.908373 43 H 3.358867 7.255819 8.682850 7.738120 5.766214 44 H 7.142479 2.102567 2.149697 12.020995 4.873411 45 H 4.093911 8.330787 10.071934 5.636192 7.082131 46 H 2.452410 5.729204 7.918468 5.653347 4.739157 47 H 5.836999 9.733494 11.646481 3.491130 8.862299 48 H 4.845972 7.645821 9.865048 3.491061 7.149338 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827321 4.486854 17 C 3.561090 3.635194 1.395888 3.611513 4.890692 18 C 3.665200 4.404552 5.861330 4.277681 2.217233 19 C 4.445653 4.370775 2.449864 4.851222 5.829260 20 C 4.740912 4.791952 2.440275 4.675105 6.152065 21 C 4.803877 2.523854 3.402185 5.991623 5.401271 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183258 6.522172 24 C 4.924596 5.528368 6.982787 5.318047 3.578056 25 C 5.570261 3.465740 4.006572 6.469773 6.135909 26 C 6.154006 6.680765 8.288422 6.583146 4.722123 27 C 5.200802 5.764155 6.971631 5.365767 4.115869 28 C 7.344292 7.807705 9.382833 7.655803 5.970290 29 C 6.562420 7.036364 8.237097 6.632477 5.501384 30 C 7.522429 7.965425 9.363145 7.679894 6.298551 31 C 8.895586 9.288193 10.656930 8.982954 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745511 1.088790 2.860913 4.219361 3.077383 35 H 2.164019 4.187900 3.522079 1.090998 2.739957 36 H 2.169371 4.235401 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728871 39 H 3.746292 3.881243 2.131195 3.615207 4.907567 40 H 5.161664 5.049980 3.426969 5.635892 6.479564 41 H 5.624139 5.704418 3.426537 5.380062 7.007161 42 H 4.969629 2.862384 3.711718 6.238507 5.568648 43 H 4.949647 5.364375 7.153398 5.830690 3.498193 44 H 6.419479 4.448488 4.798620 7.183238 6.978316 45 H 6.339665 6.867380 8.570082 6.883507 4.849147 46 H 4.547175 5.149606 6.111830 4.615933 3.709169 47 H 8.285591 8.719488 10.374908 8.627786 6.868246 48 H 7.027726 7.464126 8.476820 6.967845 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751771 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440330 4.090186 6.840851 4.147673 4.709684 22 C 6.648726 7.243264 1.373378 8.011598 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709850 1.467735 9.232579 9.085670 25 C 4.603355 4.080344 7.279772 5.198589 4.728394 26 C 9.106827 9.076650 2.508191 10.473586 10.449515 27 C 8.053823 7.461039 2.478592 9.350849 8.835712 28 C 10.293234 10.057260 3.777471 11.649735 11.440153 29 C 9.370145 8.619757 3.758572 10.646900 9.980085 30 C 10.414490 9.856386 4.267150 11.731822 11.230965 31 C 11.754093 11.065237 5.695663 13.054484 12.426879 32 H 2.755098 3.857363 4.315327 3.989273 4.830684 33 H 4.123354 4.468655 3.613360 5.446781 5.718558 34 H 2.909062 4.160999 4.714492 4.188936 5.155749 35 H 4.550462 3.809561 4.075327 5.572131 4.968422 36 H 3.361555 2.986911 5.339842 4.148427 3.837464 37 H 4.552372 4.617141 4.323422 5.521530 5.573070 38 H 3.982395 2.865928 4.858594 5.029571 4.178411 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348580 4.590954 7.110552 3.981117 5.089847 43 H 7.567558 8.279111 2.219712 8.922198 9.548593 44 H 5.484117 4.605304 7.995032 5.958818 5.139716 45 H 9.245922 9.484268 2.740925 10.618173 10.833798 46 H 7.275071 6.488348 2.666107 8.525878 7.851138 47 H 11.234542 11.094392 4.655270 12.600881 12.476669 48 H 9.697486 8.689224 4.628206 10.915648 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711891 8.835276 0.000000 24 C 7.860926 2.536322 9.745509 0.000000 25 C 2.089868 7.649840 5.229768 8.000721 0.000000 26 C 8.956971 3.029838 11.059243 1.403627 9.169887 27 C 7.984251 3.768230 9.670131 1.403630 7.769419 28 C 10.004170 4.411477 12.148411 2.425153 10.005284 29 C 9.140220 4.951303 10.892674 2.426029 8.734037 30 C 10.089613 5.212501 12.076070 2.799649 9.809711 31 C 11.325038 6.617338 13.335416 4.228188 10.895680 32 H 4.797983 4.233725 4.857403 5.688929 5.924690 33 H 3.247193 3.775440 6.101288 4.632159 3.889984 34 H 2.645732 4.498244 5.139479 5.982711 4.132621 35 H 6.304933 4.871677 5.719031 4.864287 6.452184 36 H 5.961833 5.803172 4.322745 6.375335 6.415580 37 H 6.876245 4.697689 5.948852 5.370254 7.496907 38 H 3.670965 5.579697 5.075818 5.536909 3.128995 39 H 4.553977 7.206639 3.374994 7.310128 4.102670 40 H 4.638234 8.531015 2.164101 9.965673 5.933370 41 H 5.519538 9.390191 2.146743 9.746184 5.203541 42 H 1.080768 6.923093 4.803470 8.248602 3.149764 43 H 7.584811 1.081203 9.808189 2.945843 8.443516 44 H 3.135220 8.478618 5.778380 8.579183 1.081218 45 H 9.135709 2.738508 11.322701 2.164574 9.573100 46 H 7.326380 4.029116 8.748947 2.148171 7.002361 47 H 10.886915 5.076503 13.148641 3.409850 10.947492 48 H 9.442711 5.892873 11.027645 3.411086 8.807755 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134503 8.076438 7.512865 8.386326 33 H 5.732460 4.912495 6.826571 6.151804 7.009419 34 H 7.025625 6.429338 8.245561 7.742255 8.564308 35 H 6.188034 4.660915 7.125908 5.841565 6.979947 36 H 7.661232 6.340434 8.715632 7.574488 8.680469 37 H 6.510339 5.573556 7.606833 6.817816 7.743599 38 H 6.875137 5.164598 7.722431 6.240703 7.449133 39 H 8.704193 6.881848 9.575602 7.946617 9.241724 40 H 11.150187 10.190972 12.375734 11.515070 12.545959 41 H 11.133131 9.364070 12.047983 10.426526 11.729432 42 H 9.279999 8.532267 10.409108 9.746164 10.623594 43 H 2.927461 4.311193 4.259348 5.312272 5.292579 44 H 9.751024 8.197530 10.478139 9.043676 10.156614 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324342 3.300741 0.000000 34 H 9.927288 2.577937 1.778456 0.000000 35 H 8.219183 3.061659 4.289984 4.727910 0.000000 36 H 9.955373 2.501115 4.743217 4.519873 1.775655 37 H 9.049430 2.483798 4.906072 4.855775 1.774296 38 H 8.614379 4.033245 2.566966 3.473979 3.487209 39 H 10.381477 4.310806 4.507701 4.621126 3.491357 40 H 13.895616 4.521079 6.125970 4.662369 6.452090 41 H 12.859535 5.808995 6.569865 6.159166 5.525970 42 H 11.906829 4.727133 3.640900 2.544183 6.712122 43 H 6.626588 5.172265 4.590857 5.263722 5.934401 44 H 11.148273 6.857773 4.779966 5.184239 7.047461 45 H 4.583062 6.842585 5.943776 7.048328 6.647929 46 H 4.597579 5.563233 4.414573 5.917212 3.817509 47 H 2.673750 8.957179 7.721316 9.091391 8.142051 48 H 2.673390 8.041717 6.638640 8.268498 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134734 4.672887 2.394301 0.000000 40 H 4.960382 6.180204 6.006814 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501031 4.303222 42 H 6.195798 7.016219 4.496615 5.224564 4.234959 43 H 6.849167 5.674823 6.556663 8.261321 9.376367 44 H 7.091786 8.242649 3.647720 4.459271 6.724882 45 H 7.970259 6.712414 7.409654 9.223315 11.207302 46 H 5.513776 4.974131 4.243881 5.854388 9.416674 47 H 9.700538 8.515491 8.757879 10.637964 13.290575 48 H 7.821973 7.237317 6.325804 7.910760 11.840348 41 42 43 44 45 41 H 0.000000 42 H 5.989437 0.000000 43 H 10.433082 7.587730 0.000000 44 H 5.408649 4.166922 9.274814 0.000000 45 H 11.589750 9.338260 2.281050 10.236603 0.000000 46 H 8.334828 7.937002 4.777705 7.401952 4.298911 47 H 13.105118 11.247269 4.716003 11.429510 2.459395 48 H 10.352023 10.137714 6.332127 8.997098 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354371875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811802302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3357 2488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001194 -0.000001761 -0.000001540 2 9 0.000000763 -0.000001219 0.000000950 3 9 -0.000000783 0.000000857 0.000002703 4 8 -0.000000521 0.000000704 0.000000430 5 7 0.000000242 -0.000000558 0.000002461 6 7 0.000000241 -0.000000065 -0.000001403 7 7 -0.000000160 0.000000170 0.000002585 8 7 0.000000433 -0.000000486 0.000004022 9 7 -0.000000912 0.000001242 -0.000003414 10 6 -0.000000017 -0.000000113 0.000000708 11 6 0.000000143 -0.000000061 -0.000000649 12 6 0.000000613 -0.000000697 0.000001207 13 6 -0.000000259 0.000000288 0.000000964 14 6 -0.000000397 0.000000439 -0.000001282 15 6 0.000000518 -0.000000676 -0.000000891 16 6 0.000000158 -0.000000425 0.000001543 17 6 -0.000000789 0.000001100 0.000001537 18 6 0.000000306 -0.000000819 -0.000001931 19 6 0.000000167 -0.000000172 0.000001896 20 6 -0.000001111 0.000001317 0.000002063 21 6 0.000000692 -0.000001025 0.000003216 22 6 0.000001196 -0.000001577 -0.000001834 23 6 -0.000000327 0.000000740 0.000002208 24 6 0.000000305 -0.000000262 -0.000002205 25 6 -0.000000434 0.000000319 0.000003878 26 6 0.000000809 -0.000000743 -0.000002823 27 6 -0.000000367 0.000000678 -0.000002153 28 6 0.000000222 -0.000000404 -0.000003138 29 6 -0.000000589 0.000000967 -0.000002121 30 6 -0.000000313 0.000000545 -0.000002942 31 6 -0.000000642 0.000000893 -0.000003129 32 1 0.000000584 -0.000000734 -0.000000576 33 1 0.000000561 -0.000000767 0.000000918 34 1 0.000000908 -0.000001417 0.000001092 35 1 -0.000000715 0.000001116 -0.000001328 36 1 -0.000000578 0.000000847 -0.000000885 37 1 -0.000000231 0.000000379 -0.000002097 38 1 -0.000000628 0.000000872 0.000001329 39 1 -0.000001147 0.000001609 0.000001383 40 1 0.000000467 -0.000000697 0.000002034 41 1 -0.000001490 0.000002012 0.000002276 42 1 0.000001025 -0.000001451 0.000003080 43 1 0.000001596 -0.000002101 -0.000002248 44 1 -0.000000577 0.000000707 0.000004258 45 1 0.000001068 -0.000001465 -0.000003056 46 1 -0.000000637 0.000000957 -0.000001459 47 1 0.000000594 -0.000000749 -0.000003603 48 1 -0.000001185 0.000001681 -0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004258 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000047 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 3.64D-12 DEPred=-1.45D-11 R=-2.51D-01 Trust test=-2.51D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.31557450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96803 0.00000 0.00000 0.00004 0.00004 -2.96799 D90 0.17558 0.00000 0.00000 0.00004 0.00004 0.17562 D91 0.18807 0.00000 0.00000 0.00004 0.00004 0.18811 D92 -2.95150 0.00000 0.00000 0.00004 0.00004 -2.95146 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.890781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632396 2.627215 2 9 0 -3.562713 -1.019381 1.751033 3 9 0 -6.953515 -0.906454 -1.481371 4 8 0 -0.769921 0.276112 -1.203134 5 7 0 -2.139439 1.986225 0.764301 6 7 0 1.556492 -1.068168 0.257567 7 7 0 -1.855709 2.696805 -0.348961 8 7 0 -3.726992 3.486224 0.631600 9 7 0 8.614115 0.926891 -1.746289 10 6 0 -1.497959 -0.215968 -0.101472 11 6 0 -0.872974 -1.582257 0.305328 12 6 0 -1.382463 0.793791 1.068533 13 6 0 -2.971775 -0.418667 -0.466350 14 6 0 -0.802249 -2.536032 -0.888547 15 6 0 0.489478 -1.405541 0.914392 16 6 0 -3.934363 -0.804107 0.467468 17 6 0 -3.417759 -0.207630 -1.772131 18 6 0 2.656129 -0.963926 1.077845 19 6 0 -5.274466 -0.974706 0.158365 20 6 0 -4.752267 -0.367610 -2.134337 21 6 0 -3.261617 2.458910 1.325449 22 6 0 2.412123 -1.233204 2.402275 23 6 0 -5.660254 -0.748761 -1.156394 24 6 0 3.943305 -0.572076 0.491433 25 6 0 -2.836565 3.584769 -0.383153 26 6 0 5.139766 -0.644773 1.221753 27 6 0 3.983318 -0.109686 -0.833245 28 6 0 6.342741 -0.258790 0.652451 29 6 0 5.180896 0.277455 -1.414421 30 6 0 6.368254 0.205848 -0.671532 31 6 0 7.606027 0.603069 -1.263865 32 1 0 -1.530806 -2.008697 1.069482 33 1 0 -0.332048 1.063924 1.199476 34 1 0 -1.766353 0.383445 2.001115 35 1 0 -0.133949 -2.135079 -1.652019 36 1 0 -1.794049 -2.674807 -1.326887 37 1 0 -0.424301 -3.510989 -0.570032 38 1 0 -0.985777 1.225697 -1.277580 39 1 0 -2.686402 0.084249 -2.517600 40 1 0 -5.988679 -1.270766 0.917969 41 1 0 -5.088649 -0.201834 -3.152050 42 1 0 -3.687812 2.036060 2.224124 43 1 0 3.095439 -1.208829 3.239823 44 1 0 -2.900905 4.328217 -1.165572 45 1 0 5.137317 -1.016781 2.241277 46 1 0 3.057943 -0.056495 -1.396675 47 1 0 7.264295 -0.319368 1.222351 48 1 0 5.204626 0.636906 -2.438232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545430 4.266742 6.301802 0.000000 5 N 4.998356 3.468864 6.048632 2.944634 0.000000 6 N 2.562168 5.332830 8.687363 3.058257 4.821411 7 N 5.869610 4.597160 6.344560 2.787168 1.350844 8 N 7.094669 4.645491 5.845572 4.734483 2.188133 9 N 9.345172 12.817736 15.677450 9.422243 11.093429 10 C 3.815716 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105091 6.373537 2.395748 3.814270 12 C 3.593724 2.916657 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952746 4.109474 6.391012 2.829869 4.997078 15 C 1.749150 4.155639 7.834979 2.982944 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233385 3.618374 3.615863 2.751147 3.588954 18 C 2.536710 6.255418 9.944754 4.298648 5.639076 19 C 6.554954 2.338522 2.347892 4.869204 4.354614 20 C 7.394584 4.115331 2.358433 4.140121 4.557358 21 C 5.884162 3.517142 5.730097 4.167360 1.340747 22 C 1.712500 6.014025 10.144192 5.040080 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624105 11.079009 5.079909 6.604478 25 C 7.016496 5.126425 6.190835 3.986302 2.087577 26 C 4.702662 8.726603 12.394466 6.453875 7.753596 27 C 4.966883 8.027989 10.984954 4.783193 6.665820 28 C 6.077045 9.995168 13.481953 7.370161 8.774963 29 C 6.285575 9.388960 12.192212 5.954567 7.826495 30 C 6.759458 10.295344 13.392631 7.158287 8.809779 31 C 8.183989 11.681725 14.639201 8.382547 10.049910 32 H 2.797386 2.360488 6.093239 3.311205 4.052526 33 H 3.241242 3.883499 7.410340 2.566108 2.075254 34 H 3.293705 2.292895 6.379513 3.357322 2.058593 35 H 4.400837 4.958020 6.931459 2.533732 5.181287 36 H 4.822369 3.916912 5.456283 3.126032 5.120311 37 H 3.893450 4.630883 7.088354 3.855178 5.911134 38 H 5.145003 4.566560 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331851 3.832434 40 H 6.973147 2.577305 2.611601 5.841861 5.044626 41 H 8.347288 5.199720 2.601035 4.762155 5.368729 42 H 5.781126 3.094379 5.749251 4.832970 2.128620 43 H 2.449357 6.825201 11.106870 6.073378 6.613662 44 H 7.958105 6.127101 6.627605 4.578434 3.128764 45 H 4.435178 8.713832 12.651423 6.959238 8.009412 46 H 4.893488 7.393801 10.047830 3.847159 5.987930 47 H 6.780615 10.862487 14.484505 8.413453 9.693079 48 H 7.109492 9.856950 12.293003 6.111534 8.124787 6 7 8 9 10 6 N 0.000000 7 N 5.117228 0.000000 8 N 6.985527 2.255300 0.000000 9 N 7.603008 10.709918 12.826046 0.000000 10 C 3.191367 2.945078 4.383173 10.308520 0.000000 11 C 2.483722 4.438946 5.825922 10.025458 1.556547 12 C 3.572397 2.419652 3.596792 10.386169 1.549796 13 C 4.631535 3.311427 4.126017 11.733781 1.531782 14 C 3.005305 5.365027 6.865313 10.069531 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501207 4.152559 4.298474 12.859292 2.570149 17 C 5.440898 3.591818 4.417930 12.085272 2.544956 18 C 1.375835 5.982760 7.794048 6.859192 4.382542 19 C 6.832318 5.042348 4.745369 14.146959 3.860726 20 C 6.783246 4.579111 4.853209 13.434526 3.840060 21 C 6.065874 2.199277 1.324150 12.361864 3.507359 22 C 2.314976 6.420955 7.943363 7.767966 4.753131 23 C 7.360892 5.196002 4.986935 14.384485 4.326827 24 C 2.449016 6.709725 8.678876 5.391731 5.485044 25 C 6.431119 1.323528 1.353623 11.833872 4.039408 26 C 3.734805 7.910118 9.799633 4.832235 6.781902 27 C 2.828081 6.496550 8.632798 4.832434 5.530930 28 C 4.870236 8.772283 10.743606 3.509834 7.876979 29 C 4.212190 7.516799 9.686736 3.509829 6.824544 30 C 5.063536 8.598982 10.694531 2.592083 7.898114 31 C 6.457914 9.733716 11.846631 1.163544 9.214366 32 H 3.327944 4.925372 5.933727 10.930035 2.141515 33 H 2.999932 2.717628 4.208997 9.419668 2.165626 34 H 4.023486 3.298860 3.917513 11.049547 2.202772 35 H 2.764491 5.292402 7.051518 9.268935 2.819167 36 H 4.039544 5.460253 6.747610 11.021706 2.763187 37 H 3.252051 6.374520 7.830240 10.137619 3.497063 38 H 3.752549 1.945064 4.033511 9.615971 1.929756 39 H 5.199208 3.495496 4.751180 11.358109 2.709280 40 H 7.576726 5.867552 5.275053 15.005651 4.724238 41 H 7.518905 5.168299 5.456362 13.820851 4.711611 42 H 6.403617 3.227065 2.154214 12.974276 3.908386 43 H 3.358867 7.255840 8.682851 7.738113 5.766223 44 H 7.142456 2.102567 2.149697 12.020895 4.873416 45 H 4.093904 8.330815 10.071945 5.636193 7.082137 46 H 2.452418 5.729079 7.918339 5.653346 4.739117 47 H 5.836996 9.733488 11.646454 3.491131 8.862296 48 H 4.845977 7.645690 9.864901 3.491059 7.149300 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827334 4.486851 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404530 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851236 5.829257 20 C 4.740912 4.791953 2.440275 4.675114 6.152068 21 C 4.803883 2.523855 3.402204 5.991637 5.401265 22 C 3.912913 4.504050 6.154579 4.781114 2.437224 23 C 5.074387 5.062535 2.795182 5.183271 6.522171 24 C 4.924596 5.528331 6.982780 5.318059 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135909 26 C 6.154003 6.680750 8.288421 6.583142 4.722121 27 C 5.200806 5.764082 6.971614 5.365804 4.115871 28 C 7.344290 7.807678 9.382829 7.655807 5.970288 29 C 6.562424 7.036288 8.237079 6.632516 5.501386 30 C 7.522430 7.965370 9.363133 7.679916 6.298551 31 C 8.895587 9.288133 10.656917 8.982979 7.708735 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845062 1.092469 3.455605 4.188151 2.618097 34 H 2.745507 1.088790 2.860910 4.219359 3.077371 35 H 2.164018 4.187896 3.522093 1.090998 2.739955 36 H 2.169371 4.235401 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786242 3.728878 39 H 3.746289 3.881244 2.131194 3.615206 4.907571 40 H 5.161666 5.049979 3.426969 5.635908 6.479559 41 H 5.624140 5.704420 3.426538 5.380070 7.007165 42 H 4.969639 2.862386 3.711743 6.238527 5.568641 43 H 4.949648 5.364382 7.153402 5.830684 3.498193 44 H 6.419482 4.448489 4.798629 7.183245 6.978318 45 H 6.339658 6.867389 8.570085 6.883485 4.849141 46 H 4.547183 5.149510 6.111807 4.615991 3.709174 47 H 8.285588 8.719473 10.374907 8.627782 6.868243 48 H 7.027733 7.464031 8.476797 6.967898 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620626 6.751774 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440348 4.090210 6.840821 4.147693 4.709710 22 C 6.648721 7.243272 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881121 7.709851 1.467735 9.232570 9.085673 25 C 4.603363 4.080360 7.279754 5.198598 4.728411 26 C 9.106819 9.076655 2.508191 10.473580 10.449521 27 C 8.053803 7.461034 2.478592 9.350835 8.835712 28 C 10.293224 10.057264 3.777470 11.649727 11.440159 29 C 9.370124 8.619752 3.758572 10.646885 9.980086 30 C 10.414473 9.856385 4.267149 11.731810 11.230968 31 C 11.754074 11.065235 5.695662 13.054471 12.426881 32 H 2.755094 3.857356 4.315326 3.989268 4.830677 33 H 4.123354 4.468658 3.613332 5.446780 5.718561 34 H 2.909058 4.160997 4.714466 4.188933 5.155747 35 H 4.550479 3.809579 4.075327 5.572152 4.968444 36 H 3.361573 2.986911 5.339845 4.148448 3.837471 37 H 4.552378 4.617142 4.323434 5.521539 5.573075 38 H 3.982394 2.865928 4.858596 5.029569 4.178410 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651729 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348608 4.590983 7.110518 3.981148 5.089880 43 H 7.567553 8.279119 2.219712 8.922192 9.548599 44 H 5.484123 4.605319 7.995018 5.958825 5.139732 45 H 9.245919 9.484276 2.740924 10.618169 10.833804 46 H 7.275047 6.488338 2.666108 8.525861 7.851135 47 H 11.234534 11.094398 4.655269 12.600875 12.476676 48 H 9.697460 8.689214 4.628207 10.915630 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711916 8.835275 0.000000 24 C 7.860875 2.536322 9.745507 0.000000 25 C 2.089868 7.649849 5.229781 8.000681 0.000000 26 C 8.956944 3.029839 11.059242 1.403628 9.169875 27 C 7.984155 3.768228 9.670125 1.403630 7.769323 28 C 10.004125 4.411476 12.148411 2.425153 10.005252 29 C 9.140113 4.951299 10.892669 2.426028 8.733929 30 C 10.089531 5.212498 12.076066 2.799648 9.809636 31 C 11.324945 6.617335 13.335412 4.228187 10.895591 32 H 4.797993 4.233723 4.857397 5.688929 5.924695 33 H 3.247188 3.775447 6.101289 4.632112 3.889984 34 H 2.645731 4.498238 5.139476 5.982672 4.132621 35 H 6.304947 4.871669 5.719054 4.864295 6.452195 36 H 5.961853 5.803168 4.322761 6.375344 6.415588 37 H 6.876256 4.697682 5.948859 5.370280 7.496914 38 H 3.670970 5.579718 5.075816 5.536898 3.128999 39 H 4.553999 7.206650 3.374994 7.310134 4.102688 40 H 4.638252 8.531005 2.164101 9.965661 5.933377 41 H 5.519565 9.390199 2.146743 9.746191 5.203560 42 H 1.080768 6.923080 4.803504 8.248548 3.149763 43 H 7.584807 1.081203 9.808188 2.945840 8.443530 44 H 3.135220 8.478632 5.778390 8.579145 1.081218 45 H 9.135714 2.738511 11.322701 2.164574 9.573123 46 H 7.326259 4.029113 8.748939 2.148172 7.002233 47 H 10.886886 5.076504 13.148642 3.409850 10.947479 48 H 9.442577 5.892869 11.027638 3.411086 8.807610 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732442 4.912402 6.826537 6.151710 7.009352 34 H 7.025605 6.429269 8.245530 7.742183 8.564253 35 H 6.188024 4.660954 7.125907 5.841605 6.979966 36 H 7.661227 6.340465 8.715634 7.574522 8.680487 37 H 6.510341 5.573621 7.606847 6.817884 7.743642 38 H 6.875144 5.164551 7.722428 6.240652 7.449104 39 H 8.704202 6.881847 9.575610 7.946616 9.241728 40 H 11.150177 10.190956 12.375722 11.515052 12.545943 41 H 11.133141 9.364077 12.047993 10.426535 11.729442 42 H 9.279965 8.532172 10.409058 9.746059 10.623510 43 H 2.927463 4.311186 4.259347 5.312264 5.292573 44 H 9.751017 8.197435 10.478111 9.043566 10.156540 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324270 3.300744 0.000000 34 H 9.927227 2.577938 1.778457 0.000000 35 H 8.219206 3.061658 4.289975 4.727906 0.000000 36 H 9.955394 2.501117 4.743213 4.519876 1.775655 37 H 9.049478 2.483796 4.906067 4.855771 1.774296 38 H 8.614345 4.033244 2.566970 3.473979 3.487209 39 H 10.381479 4.310798 4.507704 4.621124 3.491370 40 H 13.895599 4.521076 6.125969 4.662365 6.452111 41 H 12.859545 5.808988 6.569868 6.159165 5.525992 42 H 11.906734 4.727148 3.640893 2.544184 6.712140 43 H 6.626581 5.172263 4.590870 5.263721 5.934391 44 H 11.148184 6.857777 4.779967 5.184239 7.047472 45 H 4.583063 6.842577 5.943790 7.048332 6.647901 46 H 4.597578 5.563240 4.414451 5.917125 3.817576 47 H 2.673750 8.957176 7.721298 9.091371 8.142040 48 H 2.673390 8.041723 6.638526 8.268410 6.066499 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983676 4.822040 0.000000 39 H 3.134722 4.672885 2.394301 0.000000 40 H 4.960406 6.180214 6.006812 4.954214 0.000000 41 H 4.505686 6.274828 4.731283 2.501032 4.303223 42 H 6.195828 7.016235 4.496622 5.224589 4.234988 43 H 6.849162 5.674813 6.556689 8.261334 9.376355 44 H 7.091791 8.242656 3.647724 4.459288 6.724886 45 H 7.970238 6.712387 7.409679 9.223327 11.207294 46 H 5.513825 4.974223 4.243804 5.854381 9.416656 47 H 9.700532 8.515492 8.757886 10.637974 13.290565 48 H 7.822019 7.237405 6.325731 7.910755 11.840328 41 42 43 44 45 41 H 0.000000 42 H 5.989470 0.000000 43 H 10.433090 7.587717 0.000000 44 H 5.408667 4.166922 9.274832 0.000000 45 H 11.589759 9.338257 2.281062 10.236631 0.000000 46 H 8.334833 7.936888 4.777697 7.401823 4.298912 47 H 13.105130 11.247232 4.716004 11.429501 2.459396 48 H 10.352030 10.137586 6.332118 8.996947 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357046275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814477515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001419 -0.000001715 -0.000001164 2 9 0.000000936 -0.000001229 0.000001157 3 9 -0.000000628 0.000000896 0.000002714 4 8 -0.000000601 0.000000870 0.000000780 5 7 0.000000260 -0.000000382 0.000002287 6 7 0.000000122 -0.000000256 -0.000001514 7 7 -0.000000182 0.000000102 0.000002937 8 7 -0.000000043 -0.000000573 0.000004363 9 7 -0.000000652 0.000001277 -0.000003504 10 6 -0.000000208 0.000000206 0.000000443 11 6 0.000000108 -0.000000453 -0.000000660 12 6 0.000000373 -0.000000740 0.000001217 13 6 -0.000000287 0.000000174 0.000001344 14 6 -0.000000385 0.000000716 -0.000001258 15 6 0.000000397 -0.000000550 -0.000001394 16 6 0.000000439 -0.000000242 0.000000884 17 6 -0.000000690 0.000001117 0.000001721 18 6 0.000000776 -0.000000549 -0.000001782 19 6 0.000000087 -0.000000213 0.000001944 20 6 -0.000000808 0.000001393 0.000001936 21 6 0.000000685 -0.000000991 0.000003185 22 6 0.000001080 -0.000001589 -0.000002015 23 6 -0.000000805 0.000000581 0.000002309 24 6 0.000000238 -0.000000315 -0.000002223 25 6 0.000000142 0.000000171 0.000003417 26 6 0.000000328 -0.000000766 -0.000002850 27 6 -0.000000386 0.000000472 -0.000001676 28 6 0.000000433 -0.000000267 -0.000003307 29 6 -0.000000589 0.000001007 -0.000002312 30 6 -0.000000134 0.000000524 -0.000002848 31 6 -0.000000932 0.000000828 -0.000003035 32 1 0.000000530 -0.000000756 -0.000000574 33 1 0.000000578 -0.000000869 0.000000868 34 1 0.000001031 -0.000001278 0.000001122 35 1 -0.000000780 0.000001033 -0.000001311 36 1 -0.000000559 0.000000840 -0.000000886 37 1 -0.000000194 0.000000331 -0.000002096 38 1 -0.000000571 0.000000742 0.000001256 39 1 -0.000001266 0.000001626 0.000001324 40 1 0.000000442 -0.000000702 0.000002001 41 1 -0.000001496 0.000002013 0.000002296 42 1 0.000001082 -0.000001569 0.000003073 43 1 0.000001492 -0.000002151 -0.000002246 44 1 -0.000000638 0.000000787 0.000004245 45 1 0.000001104 -0.000001388 -0.000003099 46 1 -0.000000678 0.000000931 -0.000001468 47 1 0.000000570 -0.000000716 -0.000003626 48 1 -0.000001140 0.000001622 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004363 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000075 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -5.87D-11 DEPred=-1.89D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.50961747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35422 0.64578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 0.00000 -0.00000 2.65248 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 -0.00000 -0.00000 0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 0.00000 1.93593 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A14 1.91532 0.00000 -0.00000 0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 0.00000 -0.00000 1.91742 A22 1.90173 0.00000 -0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 0.00000 1.88250 A24 1.89995 0.00000 -0.00000 0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 -0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 0.00000 2.10625 A29 2.03462 0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 -0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 -0.00000 0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 -0.00000 0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 -0.00000 0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 -0.00000 0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 0.00000 2.06625 A52 2.12224 0.00000 -0.00000 0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 0.00000 1.92663 A55 2.14140 -0.00000 -0.00000 0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 -0.00000 0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 -0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A64 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 -0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 0.00000 2.10862 A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A76 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 -0.00000 0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10231 A80 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 -0.00000 0.00000 -0.00000 2.09585 A82 2.09324 0.00000 -0.00000 0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A84 3.14166 -0.00000 -0.00000 0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 -0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D5 -2.85325 -0.00000 -0.00000 -0.00000 -0.00000 -2.85326 D6 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0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 0.00000 -0.00000 0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 -0.00000 0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.591335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632363 2.627219 2 9 0 -3.562718 -1.019399 1.751024 3 9 0 -6.953504 -0.906466 -1.481397 4 8 0 -0.769919 0.276138 -1.203115 5 7 0 -2.139461 1.986225 0.764325 6 7 0 1.556498 -1.068162 0.257566 7 7 0 -1.855727 2.696819 -0.348928 8 7 0 -3.727032 3.486204 0.631618 9 7 0 8.614133 0.926831 -1.746312 10 6 0 -1.497961 -0.215956 -0.101463 11 6 0 -0.872969 -1.582245 0.305328 12 6 0 -1.382478 0.793795 1.068552 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802240 -2.536010 -0.888554 15 6 0 0.489482 -1.405526 0.914392 16 6 0 -3.934363 -0.804117 0.467459 17 6 0 -3.417751 -0.207614 -1.772131 18 6 0 2.656134 -0.963913 1.077844 19 6 0 -5.274463 -0.974722 0.158347 20 6 0 -4.752257 -0.367600 -2.134347 21 6 0 -3.261653 2.458890 1.325463 22 6 0 2.412125 -1.233177 2.402277 23 6 0 -5.660247 -0.748767 -1.156412 24 6 0 3.943313 -0.572075 0.491430 25 6 0 -2.836594 3.584770 -0.383123 26 6 0 5.139769 -0.644740 1.221760 27 6 0 3.983333 -0.109732 -0.833265 28 6 0 6.342746 -0.258772 0.652454 29 6 0 5.180914 0.277394 -1.414445 30 6 0 6.368267 0.205818 -0.671546 31 6 0 7.606043 0.603023 -1.263884 32 1 0 -1.530799 -2.008693 1.069480 33 1 0 -0.332065 1.063934 1.199501 34 1 0 -1.766369 0.383439 2.001129 35 1 0 -0.133945 -2.135048 -1.652025 36 1 0 -1.794041 -2.674791 -1.326892 37 1 0 -0.424284 -3.510967 -0.570047 38 1 0 -0.985780 1.225723 -1.277555 39 1 0 -2.686393 0.084278 -2.517594 40 1 0 -5.988678 -1.270795 0.917944 41 1 0 -5.088634 -0.201816 -3.152059 42 1 0 -3.687852 2.036026 2.224129 43 1 0 3.095439 -1.208797 3.239826 44 1 0 -2.900934 4.328224 -1.165536 45 1 0 5.137314 -1.016709 2.241299 46 1 0 3.057963 -0.056566 -1.396703 47 1 0 7.264296 -0.319324 1.222363 48 1 0 5.204649 0.636808 -2.438270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545415 4.266741 6.301802 0.000000 5 N 4.998338 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058259 4.821432 7 N 5.869589 4.597161 6.344562 2.787169 1.350844 8 N 7.094653 4.645484 5.845554 4.734478 2.188133 9 N 9.345173 12.817756 15.677451 9.422255 11.093485 10 C 3.815706 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593708 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952755 4.109467 6.391004 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255427 9.944756 4.298644 5.639091 19 C 6.554956 2.338523 2.347892 4.869205 4.354614 20 C 7.394581 4.115331 2.358433 4.140121 4.557356 21 C 5.884148 3.517135 5.730083 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040068 5.810712 23 C 7.506174 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624117 11.079010 5.079911 6.604507 25 C 7.016477 5.126423 6.190828 3.986299 2.087577 26 C 4.702662 8.726612 12.394467 6.453871 7.753606 27 C 4.966884 8.028009 10.984956 4.783209 6.665879 28 C 6.077045 9.995179 13.481954 7.370160 8.774985 29 C 6.285576 9.388980 12.192214 5.954584 7.826559 30 C 6.759460 10.295361 13.392632 7.158296 8.809825 31 C 8.183990 11.681743 14.639203 8.382558 10.049961 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241220 3.883500 7.410340 2.566106 2.075254 34 H 3.293692 2.292897 6.379515 3.357321 2.058593 35 H 4.400846 4.958013 6.931443 2.533732 5.181287 36 H 4.822375 3.916900 5.456272 3.126040 5.120310 37 H 3.893466 4.630879 7.088349 3.855179 5.911134 38 H 5.144984 4.566560 6.340466 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781115 3.094368 5.749232 4.832964 2.128620 43 H 2.449356 6.825208 11.106872 6.073364 6.613657 44 H 7.958085 6.127100 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959228 8.009402 46 H 4.893490 7.393824 10.047834 3.847187 5.988009 47 H 6.780615 10.862496 14.484505 8.413449 9.693090 48 H 7.109493 9.856974 12.293006 6.111559 8.124869 6 7 8 9 10 6 N 0.000000 7 N 5.117245 0.000000 8 N 6.985546 2.255300 0.000000 9 N 7.603008 10.709973 12.826118 0.000000 10 C 3.191375 2.945079 4.383167 10.308537 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572417 2.419651 3.596791 10.386212 1.549796 13 C 4.631539 3.311428 4.126005 11.733792 1.531782 14 C 3.005298 5.365029 6.865304 10.069513 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152561 4.298463 12.859305 2.570148 17 C 5.440898 3.591818 4.417913 12.085275 2.544956 18 C 1.375836 5.982769 7.794066 6.859192 4.382546 19 C 6.832321 5.042350 4.745355 14.146970 3.860726 20 C 6.783246 4.579112 4.853190 13.434526 3.840059 21 C 6.065895 2.199277 1.324150 12.361929 3.507353 22 C 2.314976 6.420947 7.943364 7.767968 4.753127 23 C 7.360894 5.196004 4.986918 14.384489 4.326827 24 C 2.449015 6.709749 8.678909 5.391732 5.485052 25 C 6.431137 1.323528 1.353623 11.833937 4.039404 26 C 3.734807 7.910123 9.799649 4.832235 6.781904 27 C 2.828078 6.496610 8.632866 4.832435 5.530949 28 C 4.870237 8.772300 10.743635 3.509834 7.876985 29 C 4.212188 7.516865 9.686812 3.509829 6.824564 30 C 5.063535 8.599026 10.694588 2.592083 7.898128 31 C 6.457914 9.733767 11.846697 1.163544 9.214381 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999958 2.717626 4.209000 9.419717 2.165626 34 H 4.023507 3.298860 3.917513 11.049589 2.202773 35 H 2.764486 5.292403 7.051508 9.268919 2.819166 36 H 4.039539 5.460257 6.747598 11.021691 2.763188 37 H 3.252036 6.374521 7.830232 10.137585 3.497063 38 H 3.752557 1.945066 4.033507 9.615997 1.929756 39 H 5.199208 3.495495 4.751165 11.358110 2.709281 40 H 7.576731 5.867555 5.275041 15.005663 4.724237 41 H 7.518902 5.168299 5.456342 13.820847 4.711611 42 H 6.403637 3.227065 2.154215 12.974342 3.908379 43 H 3.358867 7.255828 8.682850 7.738117 5.766217 44 H 7.142472 2.102567 2.149697 12.020963 4.873413 45 H 4.093909 8.330798 10.071938 5.636192 7.082133 46 H 2.452413 5.729163 7.918425 5.653347 4.739144 47 H 5.836998 9.733493 11.646472 3.491130 8.862299 48 H 4.845974 7.645778 9.864999 3.491060 7.149325 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404545 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523855 3.402193 5.991628 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528356 6.982785 5.318051 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154005 6.680760 8.288422 6.583145 4.722122 27 C 5.200804 5.764130 6.971626 5.365780 4.115870 28 C 7.344291 7.807696 9.382833 7.655804 5.970289 29 C 6.562421 7.036338 8.237092 6.632490 5.501385 30 C 7.522430 7.965407 9.363142 7.679901 6.298551 31 C 8.895586 9.288173 10.656927 8.982962 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077378 35 H 2.164019 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161664 5.049980 3.426969 5.635898 6.479562 41 H 5.624139 5.704419 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568645 43 H 4.949647 5.364378 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339663 6.867383 8.570083 6.883499 4.849145 46 H 4.547178 5.149574 6.111823 4.615953 3.709171 47 H 8.285590 8.719483 10.374909 8.627784 6.868244 48 H 7.027729 7.464094 8.476814 6.967863 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090196 6.840840 4.147681 4.709695 22 C 6.648724 7.243267 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085672 25 C 4.603359 4.080351 7.279767 5.198593 4.728401 26 C 9.106824 9.076652 2.508191 10.473584 10.449518 27 C 8.053817 7.461039 2.478592 9.350845 8.835714 28 C 10.293230 10.057263 3.777470 11.649733 11.440156 29 C 9.370139 8.619757 3.758572 10.646895 9.980087 30 C 10.414484 9.856387 4.267149 11.731819 11.230967 31 C 11.754087 11.065237 5.695662 13.054480 12.426881 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468656 3.613350 5.446781 5.718559 34 H 2.909061 4.160998 4.714483 4.188935 5.155749 35 H 4.550469 3.809568 4.075327 5.572139 4.968431 36 H 3.361562 2.986911 5.339843 4.148435 3.837467 37 H 4.552374 4.617141 4.323426 5.521534 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355177 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590966 7.110539 3.981130 5.089861 43 H 7.567556 8.279114 2.219712 8.922196 9.548595 44 H 5.484120 4.605311 7.995028 5.958821 5.139723 45 H 9.245920 9.484272 2.740925 10.618172 10.833800 46 H 7.275064 6.488346 2.666107 8.525873 7.851139 47 H 11.234539 11.094395 4.655269 12.600879 12.476673 48 H 9.697478 8.689222 4.628206 10.915643 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860909 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229774 8.000709 0.000000 26 C 8.956961 3.029838 11.059243 1.403627 9.169884 27 C 7.984218 3.768230 9.670130 1.403630 7.769387 28 C 10.004154 4.411477 12.148412 2.425153 10.005274 29 C 9.140183 4.951302 10.892674 2.426029 8.734002 30 C 10.089585 5.212500 12.076070 2.799649 9.809687 31 C 11.325006 6.617337 13.335416 4.228188 10.895651 32 H 4.797987 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632143 3.889984 34 H 2.645731 4.498241 5.139478 5.982697 4.132621 35 H 6.304939 4.871674 5.719040 4.864290 6.452189 36 H 5.961841 5.803170 4.322751 6.375338 6.415584 37 H 6.876250 4.697686 5.948855 5.370263 7.496910 38 H 3.670967 5.579705 5.075817 5.536907 3.128997 39 H 4.553987 7.206643 3.374994 7.310131 4.102678 40 H 4.638242 8.531011 2.164101 9.965669 5.933373 41 H 5.519549 9.390194 2.146743 9.746188 5.203549 42 H 1.080768 6.923087 4.803485 8.248582 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443522 44 H 3.135220 8.478624 5.778384 8.579171 1.081219 45 H 9.135710 2.738509 11.322701 2.164574 9.573109 46 H 7.326339 4.029115 8.748946 2.148171 7.002319 47 H 10.886905 5.076504 13.148642 3.409850 10.947489 48 H 9.442666 5.892871 11.027644 3.411086 8.807707 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134504 8.076437 7.512866 8.386326 33 H 5.732454 4.912463 6.826559 6.151772 7.009396 34 H 7.025618 6.429314 8.245550 7.742230 8.564289 35 H 6.188030 4.660928 7.125907 5.841579 6.979953 36 H 7.661230 6.340445 8.715632 7.574500 8.680475 37 H 6.510339 5.573578 7.606837 6.817839 7.743613 38 H 6.875141 5.164583 7.722432 6.240687 7.449125 39 H 8.704197 6.881850 9.575606 7.946618 9.241728 40 H 11.150183 10.190967 12.375730 11.515064 12.545954 41 H 11.133136 9.364074 12.047988 10.426531 11.729437 42 H 9.279986 8.532234 10.409090 9.746128 10.623564 43 H 2.927462 4.311191 4.259347 5.312270 5.292577 44 H 9.751023 8.197499 10.478131 9.043641 10.156591 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324317 3.300743 0.000000 34 H 9.927267 2.577937 1.778457 0.000000 35 H 8.219190 3.061658 4.289981 4.727908 0.000000 36 H 9.955380 2.501116 4.743216 4.519874 1.775655 37 H 9.049446 2.483797 4.906070 4.855773 1.774296 38 H 8.614369 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310803 4.507702 4.621126 3.491362 40 H 13.895611 4.521078 6.125969 4.662368 6.452098 41 H 12.859541 5.808992 6.569867 6.159166 5.525978 42 H 11.906796 4.727139 3.640897 2.544184 6.712129 43 H 6.626585 5.172264 4.590863 5.263721 5.934397 44 H 11.148244 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842582 5.943781 7.048329 6.647919 46 H 4.597579 5.563235 4.414531 5.917182 3.817532 47 H 2.673750 8.957178 7.721310 9.091384 8.142047 48 H 2.673390 8.041719 6.638601 8.268468 6.066462 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134729 4.672886 2.394301 0.000000 40 H 4.960391 6.180208 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195811 7.016226 4.496618 5.224574 4.234971 43 H 6.849165 5.674819 6.556674 8.261326 9.376362 44 H 7.091789 8.242652 3.647722 4.459278 6.724884 45 H 7.970251 6.712404 7.409664 9.223320 11.207299 46 H 5.513793 4.974162 4.243856 5.854388 9.416669 47 H 9.700535 8.515491 8.757883 10.637969 13.290571 48 H 7.821989 7.237347 6.325780 7.910760 11.840342 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433085 7.587724 0.000000 44 H 5.408657 4.166922 9.274821 0.000000 45 H 11.589754 9.338257 2.281054 10.236614 0.000000 46 H 8.334831 7.936963 4.777702 7.401910 4.298911 47 H 13.105123 11.247255 4.716003 11.429508 2.459396 48 H 10.352028 10.137670 6.332124 8.997049 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354216745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811647560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 267. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3369 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 799. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001240 -0.000001754 -0.000001493 2 9 0.000000856 -0.000001214 0.000001016 3 9 -0.000000642 0.000000886 0.000002735 4 8 -0.000000551 0.000000754 0.000000552 5 7 0.000000507 -0.000000647 0.000002278 6 7 0.000000039 -0.000000188 -0.000001367 7 7 -0.000000240 0.000000269 0.000002638 8 7 0.000000341 -0.000000400 0.000003975 9 7 -0.000000841 0.000001252 -0.000003431 10 6 0.000000064 0.000000037 0.000000603 11 6 0.000000258 -0.000000203 -0.000000534 12 6 0.000000522 -0.000000776 0.000001214 13 6 -0.000000115 0.000000287 0.000001178 14 6 -0.000000366 0.000000557 -0.000001273 15 6 0.000000464 -0.000000603 -0.000001154 16 6 0.000000163 -0.000000425 0.000001566 17 6 -0.000000946 0.000001129 0.000001334 18 6 0.000000528 -0.000000705 -0.000001860 19 6 0.000000051 -0.000000175 0.000001819 20 6 -0.000001049 0.000001317 0.000002078 21 6 0.000000486 -0.000000841 0.000003225 22 6 0.000001188 -0.000001572 -0.000001922 23 6 -0.000000480 0.000000703 0.000002157 24 6 0.000000197 -0.000000299 -0.000002230 25 6 -0.000000280 0.000000144 0.000003855 26 6 0.000000708 -0.000000760 -0.000002800 27 6 -0.000000366 0.000000628 -0.000002021 28 6 0.000000334 -0.000000350 -0.000003204 29 6 -0.000000629 0.000000986 -0.000002198 30 6 -0.000000321 0.000000508 -0.000002837 31 6 -0.000000612 0.000000910 -0.000003166 32 1 0.000000518 -0.000000738 -0.000000580 33 1 0.000000560 -0.000000813 0.000000886 34 1 0.000000931 -0.000001375 0.000001131 35 1 -0.000000745 0.000001080 -0.000001327 36 1 -0.000000607 0.000000839 -0.000000905 37 1 -0.000000221 0.000000362 -0.000002097 38 1 -0.000000627 0.000000830 0.000001324 39 1 -0.000001154 0.000001621 0.000001355 40 1 0.000000470 -0.000000693 0.000002027 41 1 -0.000001462 0.000002005 0.000002328 42 1 0.000001015 -0.000001566 0.000003187 43 1 0.000001583 -0.000002117 -0.000002219 44 1 -0.000000589 0.000000687 0.000004294 45 1 0.000001071 -0.000001456 -0.000003064 46 1 -0.000000660 0.000000954 -0.000001446 47 1 0.000000573 -0.000000746 -0.000003627 48 1 -0.000001165 0.000001674 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004294 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000032 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 3.18D-11 DEPred=-3.59D-11 R=-8.86D-01 Trust test=-8.86D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.35240293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74539 0.25461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 -0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 -0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61884 0.00000 -0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 0.00000 -0.00000 2.61973 R46 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.476653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632371 2.627219 2 9 0 -3.562717 -1.019394 1.751026 3 9 0 -6.953505 -0.906462 -1.481393 4 8 0 -0.769918 0.276132 -1.203118 5 7 0 -2.139456 1.986225 0.764319 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855722 2.696815 -0.348935 8 7 0 -3.727023 3.486207 0.631612 9 7 0 8.614128 0.926846 -1.746307 10 6 0 -1.497960 -0.215959 -0.101464 11 6 0 -0.872970 -1.582248 0.305329 12 6 0 -1.382475 0.793794 1.068549 13 6 0 -2.971773 -0.418662 -0.466349 14 6 0 -0.802242 -2.536016 -0.888551 15 6 0 0.489481 -1.405530 0.914393 16 6 0 -3.934363 -0.804114 0.467461 17 6 0 -3.417752 -0.207618 -1.772131 18 6 0 2.656133 -0.963916 1.077845 19 6 0 -5.274464 -0.974718 0.158351 20 6 0 -4.752258 -0.367602 -2.134345 21 6 0 -3.261645 2.458894 1.325458 22 6 0 2.412125 -1.233183 2.402277 23 6 0 -5.660248 -0.748765 -1.156408 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836586 3.584769 -0.383131 26 6 0 5.139769 -0.644750 1.221757 27 6 0 3.983329 -0.109719 -0.833259 28 6 0 6.342745 -0.258778 0.652452 29 6 0 5.180908 0.277411 -1.414439 30 6 0 6.368263 0.205826 -0.671544 31 6 0 7.606038 0.603035 -1.263880 32 1 0 -1.530801 -2.008694 1.069482 33 1 0 -0.332061 1.063931 1.199496 34 1 0 -1.766366 0.383441 2.001127 35 1 0 -0.133947 -2.135056 -1.652022 36 1 0 -1.794043 -2.674795 -1.326889 37 1 0 -0.424289 -3.510973 -0.570042 38 1 0 -0.985778 1.225716 -1.277560 39 1 0 -2.686394 0.084272 -2.517595 40 1 0 -5.988679 -1.270787 0.917949 41 1 0 -5.088636 -0.201820 -3.152058 42 1 0 -3.687845 2.036033 2.224126 43 1 0 3.095440 -1.208804 3.239825 44 1 0 -2.900926 4.328221 -1.165546 45 1 0 5.137316 -1.016729 2.241292 46 1 0 3.057957 -0.056546 -1.396695 47 1 0 7.264296 -0.319337 1.222358 48 1 0 5.204642 0.636835 -2.438260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545418 4.266741 6.301802 0.000000 5 N 4.998343 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687362 3.058258 4.821427 7 N 5.869594 4.597161 6.344562 2.787168 1.350844 8 N 7.094658 4.645485 5.845556 4.734479 2.188134 9 N 9.345173 12.817751 15.677449 9.422251 11.093471 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593712 2.916657 6.358416 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834980 2.982939 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639087 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884152 3.517136 5.730084 4.167356 1.340747 22 C 1.712500 6.014031 10.144194 5.040070 5.810713 23 C 7.506174 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624115 11.079009 5.079909 6.604500 25 C 7.016482 5.126423 6.190829 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453870 7.753605 27 C 4.966884 8.028004 10.984954 4.783203 6.665863 28 C 6.077045 9.995178 13.481953 7.370159 8.774980 29 C 6.285576 9.388975 12.192212 5.954578 7.826542 30 C 6.759459 10.295357 13.392631 7.158292 8.809813 31 C 8.183990 11.681739 14.639201 8.382553 10.049948 32 H 2.797388 2.360487 6.093242 3.311205 4.052525 33 H 3.241225 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292897 6.379515 3.357321 2.058593 35 H 4.400844 4.958014 6.931446 2.533732 5.181286 36 H 4.822374 3.916902 5.456274 3.126039 5.120310 37 H 3.893462 4.630880 7.088350 3.855179 5.911133 38 H 5.144988 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762156 5.368726 42 H 5.781119 3.094369 5.749233 4.832965 2.128620 43 H 2.449357 6.825207 11.106872 6.073366 6.613658 44 H 7.958090 6.127100 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959229 8.009406 46 H 4.893489 7.393818 10.047831 3.847177 5.987987 47 H 6.780615 10.862494 14.484504 8.413449 9.693089 48 H 7.109493 9.856967 12.293003 6.111551 8.124847 6 7 8 9 10 6 N 0.000000 7 N 5.117241 0.000000 8 N 6.985542 2.255300 0.000000 9 N 7.603008 10.709958 12.826100 0.000000 10 C 3.191373 2.945079 4.383168 10.308532 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572413 2.419651 3.596792 10.386201 1.549796 13 C 4.631537 3.311428 4.126006 11.733788 1.531782 14 C 3.005299 5.365028 6.865305 10.069518 2.546801 15 C 1.297597 4.891340 6.464361 8.861670 2.529222 16 C 5.501211 4.152561 4.298464 12.859301 2.570149 17 C 5.440898 3.591818 4.417915 12.085272 2.544956 18 C 1.375836 5.982766 7.794062 6.859192 4.382545 19 C 6.832320 5.042350 4.745356 14.146966 3.860726 20 C 6.783245 4.579112 4.853192 13.434524 3.840059 21 C 6.065890 2.199277 1.324150 12.361913 3.507354 22 C 2.314976 6.420948 7.943364 7.767968 4.753128 23 C 7.360893 5.196004 4.986919 14.384486 4.326827 24 C 2.449016 6.709742 8.678901 5.391732 5.485049 25 C 6.431132 1.323528 1.353623 11.833920 4.039405 26 C 3.734807 7.910121 9.799647 4.832235 6.781903 27 C 2.828079 6.496593 8.632848 4.832435 5.530943 28 C 4.870237 8.772295 10.743629 3.509834 7.876983 29 C 4.212189 7.516846 9.686792 3.509829 6.824558 30 C 5.063536 8.599014 10.694574 2.592083 7.898124 31 C 6.457914 9.733753 11.846681 1.163544 9.214377 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999952 2.717626 4.209000 9.419706 2.165626 34 H 4.023503 3.298860 3.917513 11.049579 2.202773 35 H 2.764487 5.292403 7.051509 9.268923 2.819166 36 H 4.039540 5.460256 6.747599 11.021695 2.763188 37 H 3.252039 6.374521 7.830233 10.137594 3.497063 38 H 3.752554 1.945065 4.033507 9.615989 1.929756 39 H 5.199207 3.495495 4.751166 11.358107 2.709281 40 H 7.576730 5.867555 5.275042 15.005659 4.724238 41 H 7.518902 5.168299 5.456344 13.820845 4.711611 42 H 6.403633 3.227065 2.154215 12.974327 3.908379 43 H 3.358867 7.255830 8.682852 7.738116 5.766218 44 H 7.142468 2.102567 2.149697 12.020944 4.873413 45 H 4.093907 8.330803 10.071942 5.636192 7.082134 46 H 2.452414 5.729139 7.918401 5.653346 4.739136 47 H 5.836997 9.733492 11.646469 3.491130 8.862298 48 H 4.845975 7.645753 9.864972 3.491060 7.149318 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404541 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504049 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528350 6.982784 5.318053 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680759 8.288422 6.583144 4.722122 27 C 5.200804 5.764118 6.971622 5.365786 4.115870 28 C 7.344291 7.807692 9.382831 7.655804 5.970289 29 C 6.562422 7.036325 8.237087 6.632497 5.501385 30 C 7.522430 7.965398 9.363139 7.679905 6.298551 31 C 8.895587 9.288163 10.656923 8.982966 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860911 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746290 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711730 6.238516 5.568645 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867386 8.570084 6.883495 4.849144 46 H 4.547179 5.149557 6.111818 4.615963 3.709172 47 H 8.285589 8.719482 10.374908 8.627783 6.868244 48 H 7.027730 7.464077 8.476808 6.967872 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751772 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090197 6.840836 4.147683 4.709697 22 C 6.648724 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080352 7.279763 5.198593 4.728402 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053813 7.461036 2.478592 9.350842 8.835712 28 C 10.293229 10.057262 3.777470 11.649731 11.440155 29 C 9.370134 8.619754 3.758572 10.646892 9.980085 30 C 10.414481 9.856385 4.267149 11.731816 11.230966 31 C 11.754083 11.065235 5.695662 13.054477 12.426879 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613346 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188934 5.155748 35 H 4.550471 3.809570 4.075327 5.572141 4.968433 36 H 3.361564 2.986911 5.339843 4.148437 3.837468 37 H 4.552375 4.617141 4.323428 5.521534 5.573073 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590968 7.110535 3.981132 5.089863 43 H 7.567556 8.279115 2.219712 8.922196 9.548596 44 H 5.484120 4.605311 7.995025 5.958821 5.139724 45 H 9.245921 9.484272 2.740925 10.618172 10.833801 46 H 7.275058 6.488342 2.666108 8.525869 7.851136 47 H 11.234538 11.094395 4.655269 12.600879 12.476672 48 H 9.697472 8.689218 4.628206 10.915638 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860901 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229774 8.000701 0.000000 26 C 8.956959 3.029839 11.059243 1.403628 9.169882 27 C 7.984202 3.768229 9.670128 1.403630 7.769369 28 C 10.004148 4.411477 12.148411 2.425153 10.005269 29 C 9.140165 4.951301 10.892671 2.426028 8.733982 30 C 10.089572 5.212500 12.076068 2.799649 9.809673 31 C 11.324991 6.617336 13.335413 4.228187 10.895635 32 H 4.797988 4.233724 4.857400 5.688929 5.924693 33 H 3.247191 3.775444 6.101289 4.632136 3.889984 34 H 2.645731 4.498242 5.139478 5.982692 4.132621 35 H 6.304940 4.871673 5.719042 4.864291 6.452189 36 H 5.961843 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697685 5.948856 5.370267 7.496910 38 H 3.670967 5.579707 5.075817 5.536903 3.128997 39 H 4.553988 7.206644 3.374994 7.310130 4.102679 40 H 4.638243 8.531011 2.164101 9.965668 5.933373 41 H 5.519551 9.390195 2.146743 9.746187 5.203550 42 H 1.080768 6.923087 4.803487 8.248575 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443524 44 H 3.135220 8.478625 5.778385 8.579164 1.081218 45 H 9.135713 2.738510 11.322701 2.164574 9.573114 46 H 7.326317 4.029115 8.748942 2.148171 7.002294 47 H 10.886902 5.076504 13.148641 3.409850 10.947487 48 H 9.442642 5.892871 11.027641 3.411086 8.807680 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732452 4.912448 6.826555 6.151756 7.009385 34 H 7.025616 6.429303 8.245547 7.742219 8.564281 35 H 6.188028 4.660935 7.125907 5.841586 6.979957 36 H 7.661229 6.340451 8.715632 7.574506 8.680478 37 H 6.510339 5.573589 7.606839 6.817851 7.743620 38 H 6.875140 5.164573 7.722429 6.240676 7.449118 39 H 8.704197 6.881847 9.575605 7.946615 9.241725 40 H 11.150182 10.190964 12.375728 11.515061 12.545951 41 H 11.133136 9.364073 12.047987 10.426530 11.729436 42 H 9.279984 8.532219 10.409084 9.746111 10.623552 43 H 2.927462 4.311189 4.259347 5.312268 5.292576 44 H 9.751022 8.197481 10.478126 9.043620 10.156576 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324306 3.300743 0.000000 34 H 9.927258 2.577937 1.778457 0.000000 35 H 8.219194 3.061658 4.289980 4.727908 0.000000 36 H 9.955384 2.501116 4.743215 4.519874 1.775655 37 H 9.049454 2.483797 4.906069 4.855773 1.774296 38 H 8.614361 4.033245 2.566968 3.473979 3.487209 39 H 10.381477 4.310802 4.507702 4.621125 3.491363 40 H 13.895607 4.521078 6.125969 4.662367 6.452100 41 H 12.859539 5.808992 6.569867 6.159166 5.525980 42 H 11.906782 4.727140 3.640897 2.544184 6.712131 43 H 6.626584 5.172264 4.590864 5.263722 5.934396 44 H 11.148227 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842581 5.943785 7.048332 6.647914 46 H 4.597579 5.563237 4.414510 5.917167 3.817544 47 H 2.673750 8.957177 7.721308 9.091382 8.142045 48 H 2.673390 8.041720 6.638582 8.268453 6.066472 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822040 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195813 7.016227 4.496618 5.224576 4.234973 43 H 6.849165 5.674818 6.556676 8.261328 9.376362 44 H 7.091788 8.242652 3.647722 4.459279 6.724884 45 H 7.970247 6.712399 7.409667 9.223321 11.207299 46 H 5.513802 4.974179 4.243840 5.854384 9.416664 47 H 9.700534 8.515490 8.757882 10.637969 13.290571 48 H 7.821997 7.237362 6.325765 7.910756 11.840337 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433086 7.587724 0.000000 44 H 5.408658 4.166922 9.274823 0.000000 45 H 11.589754 9.338261 2.281057 10.236619 0.000000 46 H 8.334829 7.936943 4.777701 7.401884 4.298911 47 H 13.105123 11.247253 4.716004 11.429507 2.459396 48 H 10.352025 10.137648 6.332122 8.997020 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355938489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813369300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3186 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000001741 -0.000001375 2 9 0.000000848 -0.000001213 0.000001013 3 9 -0.000000690 0.000000877 0.000002716 4 8 -0.000000570 0.000000773 0.000000591 5 7 0.000000378 -0.000000509 0.000002329 6 7 0.000000165 -0.000000165 -0.000001395 7 7 -0.000000207 0.000000194 0.000002705 8 7 0.000000270 -0.000000479 0.000004076 9 7 -0.000000865 0.000001236 -0.000003418 10 6 -0.000000044 0.000000045 0.000000574 11 6 0.000000181 -0.000000247 -0.000000602 12 6 0.000000489 -0.000000740 0.000001210 13 6 -0.000000209 0.000000251 0.000001172 14 6 -0.000000386 0.000000566 -0.000001266 15 6 0.000000479 -0.000000612 -0.000001166 16 6 0.000000260 -0.000000381 0.000001378 17 6 -0.000000828 0.000001119 0.000001504 18 6 0.000000551 -0.000000690 -0.000001864 19 6 0.000000094 -0.000000186 0.000001870 20 6 -0.000000993 0.000001343 0.000002035 21 6 0.000000579 -0.000000946 0.000003222 22 6 0.000001170 -0.000001566 -0.000001981 23 6 -0.000000518 0.000000679 0.000002223 24 6 0.000000214 -0.000000294 -0.000002213 25 6 -0.000000195 0.000000191 0.000003752 26 6 0.000000554 -0.000000761 -0.000002833 27 6 -0.000000399 0.000000565 -0.000001890 28 6 0.000000314 -0.000000402 -0.000003044 29 6 -0.000000779 0.000000984 -0.000002302 30 6 -0.000000381 0.000000480 -0.000002804 31 6 -0.000000372 0.000000990 -0.000003283 32 1 0.000000539 -0.000000742 -0.000000583 33 1 0.000000565 -0.000000809 0.000000888 34 1 0.000000954 -0.000001360 0.000001126 35 1 -0.000000742 0.000001080 -0.000001327 36 1 -0.000000588 0.000000841 -0.000000895 37 1 -0.000000214 0.000000355 -0.000002097 38 1 -0.000000611 0.000000822 0.000001301 39 1 -0.000001184 0.000001622 0.000001355 40 1 0.000000461 -0.000000700 0.000002023 41 1 -0.000001478 0.000002011 0.000002305 42 1 0.000001038 -0.000001542 0.000003130 43 1 0.000001549 -0.000002125 -0.000002238 44 1 -0.000000596 0.000000720 0.000004273 45 1 0.000001090 -0.000001420 -0.000003085 46 1 -0.000000637 0.000000944 -0.000001458 47 1 0.000000612 -0.000000723 -0.000003619 48 1 -0.000001137 0.000001665 -0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004273 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000021 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.23D-11 DEPred=-3.48D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.58149279D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.107028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632354 2.627220 2 9 0 -3.562719 -1.019406 1.751020 3 9 0 -6.953500 -0.906468 -1.481406 4 8 0 -0.769918 0.276146 -1.203108 5 7 0 -2.139467 1.986225 0.764333 6 7 0 1.556500 -1.068161 0.257566 7 7 0 -1.855732 2.696823 -0.348916 8 7 0 -3.727044 3.486198 0.631624 9 7 0 8.614138 0.926814 -1.746320 10 6 0 -1.497961 -0.215952 -0.101459 11 6 0 -0.872968 -1.582242 0.305328 12 6 0 -1.382483 0.793795 1.068559 13 6 0 -2.971772 -0.418658 -0.466350 14 6 0 -0.802237 -2.536004 -0.888556 15 6 0 0.489483 -1.405522 0.914393 16 6 0 -3.934363 -0.804120 0.467456 17 6 0 -3.417749 -0.207608 -1.772131 18 6 0 2.656136 -0.963909 1.077844 19 6 0 -5.274463 -0.974727 0.158341 20 6 0 -4.752253 -0.367595 -2.134350 21 6 0 -3.261663 2.458883 1.325468 22 6 0 2.412125 -1.233169 2.402278 23 6 0 -5.660244 -0.748768 -1.156418 24 6 0 3.943315 -0.572075 0.491429 25 6 0 -2.836602 3.584770 -0.383113 26 6 0 5.139769 -0.644726 1.221764 27 6 0 3.983338 -0.109750 -0.833272 28 6 0 6.342746 -0.258763 0.652455 29 6 0 5.180919 0.277372 -1.414455 30 6 0 6.368270 0.205809 -0.671551 31 6 0 7.606047 0.603010 -1.263891 32 1 0 -1.530797 -2.008692 1.069479 33 1 0 -0.332071 1.063936 1.199510 34 1 0 -1.766374 0.383437 2.001134 35 1 0 -0.133945 -2.135038 -1.652027 36 1 0 -1.794039 -2.674786 -1.326893 37 1 0 -0.424279 -3.510960 -0.570052 38 1 0 -0.985780 1.225731 -1.277546 39 1 0 -2.686390 0.084289 -2.517592 40 1 0 -5.988678 -1.270804 0.917935 41 1 0 -5.088629 -0.201807 -3.152062 42 1 0 -3.687865 2.036015 2.224131 43 1 0 3.095439 -1.208788 3.239827 44 1 0 -2.900941 4.328226 -1.165524 45 1 0 5.137313 -1.016680 2.241308 46 1 0 3.057969 -0.056594 -1.396714 47 1 0 7.264295 -0.319304 1.222368 48 1 0 5.204657 0.636772 -2.438284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545409 4.266740 6.301803 0.000000 5 N 4.998333 3.468864 6.048630 2.944632 0.000000 6 N 2.562168 5.332841 8.687363 3.058260 4.821438 7 N 5.869582 4.597162 6.344563 2.787169 1.350844 8 N 7.094649 4.645483 5.845548 4.734476 2.188133 9 N 9.345174 12.817762 15.677450 9.422258 11.093501 10 C 3.815702 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593702 2.916657 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826796 14 C 3.952758 4.109464 6.391001 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982936 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233379 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255430 9.944756 4.298642 5.639095 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884144 3.517134 5.730078 4.167353 1.340747 22 C 1.712500 6.014034 10.144194 5.040063 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624121 11.079010 5.079911 6.604515 25 C 7.016471 5.126423 6.190825 3.986297 2.087577 26 C 4.702662 8.726615 12.394466 6.453868 7.753607 27 C 4.966885 8.028015 10.984956 4.783214 6.665898 28 C 6.077046 9.995183 13.481953 7.370158 8.774989 29 C 6.285577 9.388987 12.192214 5.954588 7.826580 30 C 6.759460 10.295366 13.392632 7.158298 8.809838 31 C 8.183991 11.681749 14.639202 8.382560 10.049976 32 H 2.797390 2.360486 6.093244 3.311205 4.052525 33 H 3.241213 3.883500 7.410339 2.566105 2.075254 34 H 3.293689 2.292898 6.379515 3.357321 2.058593 35 H 4.400849 4.958010 6.931438 2.533733 5.181286 36 H 4.822378 3.916895 5.456268 3.126043 5.120309 37 H 3.893471 4.630877 7.088347 3.855179 5.911134 38 H 5.144978 4.566560 6.340466 0.976652 2.465485 39 H 6.427112 4.495236 4.501501 2.331854 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044626 41 H 8.347284 5.199720 2.601035 4.762156 5.368724 42 H 5.781112 3.094365 5.749224 4.832962 2.128620 43 H 2.449356 6.825210 11.106873 6.073359 6.613654 44 H 7.958078 6.127100 6.627597 4.578430 3.128764 45 H 4.435178 8.713837 12.651423 6.959222 8.009396 46 H 4.893490 7.393832 10.047834 3.847195 5.988036 47 H 6.780615 10.862498 14.484504 8.413446 9.693091 48 H 7.109494 9.856981 12.293005 6.111567 8.124896 6 7 8 9 10 6 N 0.000000 7 N 5.117250 0.000000 8 N 6.985552 2.255300 0.000000 9 N 7.603008 10.709988 12.826138 0.000000 10 C 3.191378 2.945079 4.383165 10.308541 0.000000 11 C 2.483722 4.438947 5.825916 10.025457 1.556547 12 C 3.572424 2.419651 3.596791 10.386224 1.549796 13 C 4.631540 3.311428 4.126000 11.733795 1.531782 14 C 3.005295 5.365029 6.865300 10.069508 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501214 4.152562 4.298460 12.859309 2.570148 17 C 5.440898 3.591818 4.417907 12.085275 2.544956 18 C 1.375836 5.982771 7.794071 6.859193 4.382547 19 C 6.832322 5.042352 4.745351 14.146972 3.860726 20 C 6.783245 4.579111 4.853182 13.434525 3.840059 21 C 6.065901 2.199277 1.324150 12.361949 3.507351 22 C 2.314976 6.420943 7.943364 7.767969 4.753126 23 C 7.360894 5.196004 4.986911 14.384489 4.326827 24 C 2.449015 6.709755 8.678919 5.391732 5.485054 25 C 6.431142 1.323528 1.353623 11.833955 4.039403 26 C 3.734808 7.910121 9.799651 4.832235 6.781904 27 C 2.828077 6.496629 8.632887 4.832435 5.530955 28 C 4.870238 8.772301 10.743642 3.509834 7.876986 29 C 4.212187 7.516885 9.686836 3.509830 6.824570 30 C 5.063535 8.599037 10.694605 2.592084 7.898131 31 C 6.457914 9.733780 11.846716 1.163544 9.214385 32 H 3.327943 4.925373 5.933720 10.930033 2.141516 33 H 2.999966 2.717625 4.209001 9.419733 2.165626 34 H 4.023514 3.298860 3.917513 11.049602 2.202773 35 H 2.764484 5.292403 7.051504 9.268915 2.819165 36 H 4.039537 5.460258 6.747593 11.021687 2.763189 37 H 3.252031 6.374522 7.830230 10.137575 3.497063 38 H 3.752559 1.945065 4.033505 9.616004 1.929756 39 H 5.199207 3.495494 4.751158 11.358109 2.709281 40 H 7.576732 5.867556 5.275038 15.005666 4.724237 41 H 7.518901 5.168298 5.456334 13.820844 4.711611 42 H 6.403644 3.227065 2.154215 12.974362 3.908376 43 H 3.358867 7.255823 8.682850 7.738119 5.766215 44 H 7.142476 2.102567 2.149697 12.020981 4.873412 45 H 4.093910 8.330789 10.071932 5.636192 7.082131 46 H 2.452410 5.729191 7.918454 5.653347 4.739153 47 H 5.836999 9.733491 11.646474 3.491130 8.862298 48 H 4.845972 7.645806 9.865031 3.491060 7.149333 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060767 0.000000 15 C 1.502818 2.892235 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827323 4.486854 17 C 3.561091 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404549 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851224 5.829260 20 C 4.740912 4.791952 2.440275 4.675106 6.152066 21 C 4.803878 2.523854 3.402189 5.991626 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183260 6.522172 24 C 4.924596 5.528363 6.982786 5.318048 3.578056 25 C 5.570262 3.465740 4.006574 6.469775 6.135909 26 C 6.154006 6.680762 8.288422 6.583147 4.722123 27 C 5.200802 5.764146 6.971629 5.365771 4.115869 28 C 7.344292 7.807700 9.382833 7.655804 5.970290 29 C 6.562420 7.036355 8.237095 6.632481 5.501384 30 C 7.522430 7.965418 9.363144 7.679897 6.298551 31 C 8.895586 9.288185 10.656929 8.982957 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618104 34 H 2.745510 1.088790 2.860912 4.219360 3.077381 35 H 2.164019 4.187899 3.522081 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635895 6.479563 41 H 5.624140 5.704418 3.426537 5.380064 7.007162 42 H 4.969631 2.862384 3.711724 6.238511 5.568647 43 H 4.949647 5.364376 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798622 7.183239 6.978317 45 H 6.339665 6.867379 8.570082 6.883506 4.849147 46 H 4.547176 5.149596 6.111828 4.615939 3.709169 47 H 8.285591 8.719484 10.374908 8.627787 6.868245 48 H 7.027727 7.464114 8.476818 6.967850 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751772 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440334 4.090191 6.840846 4.147678 4.709689 22 C 6.648725 7.243266 1.373378 8.011597 8.523997 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881131 7.709850 1.467735 9.232578 9.085671 25 C 4.603358 4.080347 7.279770 5.198592 4.728397 26 C 9.106825 9.076651 2.508191 10.473585 10.449516 27 C 8.053821 7.461040 2.478592 9.350848 8.835713 28 C 10.293232 10.057261 3.777471 11.649734 11.440154 29 C 9.370143 8.619757 3.758572 10.646898 9.980086 30 C 10.414488 9.856386 4.267150 11.731821 11.230966 31 C 11.754090 11.065237 5.695663 13.054483 12.426880 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613355 5.446781 5.718558 34 H 2.909061 4.160998 4.714488 4.188935 5.155749 35 H 4.550465 3.809564 4.075327 5.572134 4.968426 36 H 3.361558 2.986911 5.339842 4.148430 3.837466 37 H 4.552373 4.617141 4.323423 5.521532 5.573072 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651738 1.083858 3.414817 41 H 3.846559 2.167045 8.857443 3.404513 1.084608 42 H 3.348587 4.590960 7.110546 3.981124 5.089854 43 H 7.567557 8.279112 2.219712 8.922197 9.548594 44 H 5.484119 4.605307 7.995030 5.958820 5.139719 45 H 9.245920 9.484270 2.740925 10.618172 10.833799 46 H 7.275069 6.488348 2.666107 8.525877 7.851139 47 H 11.234540 11.094393 4.655269 12.600880 12.476670 48 H 9.697483 8.689224 4.628206 10.915646 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711897 8.835276 0.000000 24 C 7.860919 2.536322 9.745509 0.000000 25 C 2.089868 7.649841 5.229771 8.000716 0.000000 26 C 8.956965 3.029838 11.059243 1.403628 9.169883 27 C 7.984239 3.768230 9.670131 1.403630 7.769408 28 C 10.004161 4.411477 12.148411 2.425153 10.005277 29 C 9.140206 4.951302 10.892674 2.426029 8.734024 30 C 10.089601 5.212501 12.076070 2.799649 9.809701 31 C 11.325024 6.617338 13.335416 4.228188 10.895667 32 H 4.797985 4.233725 4.857402 5.688929 5.924692 33 H 3.247192 3.775441 6.101288 4.632152 3.889984 34 H 2.645731 4.498243 5.139479 5.982705 4.132621 35 H 6.304936 4.871676 5.719035 4.864288 6.452186 36 H 5.961837 5.803171 4.322748 6.375336 6.415582 37 H 6.876248 4.697688 5.948853 5.370257 7.496908 38 H 3.670966 5.579700 5.075818 5.536909 3.128996 39 H 4.553981 7.206641 3.374994 7.310130 4.102673 40 H 4.638239 8.531013 2.164101 9.965672 5.933373 41 H 5.519543 9.390193 2.146743 9.746185 5.203544 42 H 1.080768 6.923090 4.803478 8.248593 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478620 5.778382 8.579177 1.081218 45 H 9.135705 2.738508 11.322700 2.164575 9.573100 46 H 7.326367 4.029116 8.748947 2.148171 7.002348 47 H 10.886908 5.076503 13.148641 3.409850 10.947487 48 H 9.442695 5.892873 11.027645 3.411086 8.807738 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512865 8.386326 33 H 5.732456 4.912483 6.826565 6.151792 7.009409 34 H 7.025621 6.429330 8.245556 7.742246 8.564300 35 H 6.188033 4.660919 7.125909 5.841569 6.979950 36 H 7.661232 6.340438 8.715633 7.574492 8.680471 37 H 6.510341 5.573563 7.606836 6.817824 7.743604 38 H 6.875137 5.164593 7.722430 6.240698 7.449129 39 H 8.704194 6.881849 9.575603 7.946618 9.241726 40 H 11.150185 10.190970 12.375732 11.515068 12.545956 41 H 11.133133 9.364072 12.047985 10.426529 11.729434 42 H 9.279991 8.532255 10.409099 9.746151 10.623581 43 H 2.927461 4.311193 4.259348 5.312272 5.292578 44 H 9.751021 8.197519 10.478133 9.043664 10.156604 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324332 3.300742 0.000000 34 H 9.927279 2.577937 1.778456 0.000000 35 H 8.219186 3.061659 4.289983 4.727909 0.000000 36 H 9.955376 2.501115 4.743217 4.519874 1.775655 37 H 9.049436 2.483798 4.906071 4.855774 1.774296 38 H 8.614375 4.033245 2.566967 3.473979 3.487209 39 H 10.381478 4.310805 4.507701 4.621126 3.491360 40 H 13.895614 4.521078 6.125969 4.662369 6.452094 41 H 12.859538 5.808994 6.569866 6.159166 5.525974 42 H 11.906815 4.727137 3.640898 2.544183 6.712126 43 H 6.626587 5.172264 4.590860 5.263722 5.934399 44 H 11.148260 6.857774 4.779966 5.184239 7.047463 45 H 4.583062 6.842584 5.943775 7.048327 6.647927 46 H 4.597579 5.563233 4.414559 5.917202 3.817516 47 H 2.673750 8.957179 7.721311 9.091387 8.142050 48 H 2.673390 8.041717 6.638627 8.268487 6.066448 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983685 4.822041 0.000000 39 H 3.134732 4.672887 2.394300 0.000000 40 H 4.960385 6.180206 6.006814 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303223 42 H 6.195804 7.016223 4.496617 5.224569 4.234966 43 H 6.849166 5.674821 6.556668 8.261323 9.376365 44 H 7.091787 8.242651 3.647721 4.459274 6.724884 45 H 7.970258 6.712413 7.409657 9.223317 11.207300 46 H 5.513781 4.974140 4.243874 5.854389 9.416673 47 H 9.700538 8.515493 8.757879 10.637966 13.290573 48 H 7.821978 7.237326 6.325796 7.910761 11.840346 41 42 43 44 45 41 H 0.000000 42 H 5.989444 0.000000 43 H 10.433084 7.587727 0.000000 44 H 5.408652 4.166922 9.274816 0.000000 45 H 11.589752 9.338255 2.281051 10.236604 0.000000 46 H 8.334830 7.936989 4.777705 7.401939 4.298911 47 H 13.105120 11.247260 4.716003 11.429505 2.459395 48 H 10.352025 10.137698 6.332127 8.997081 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353867882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811298532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3065 378. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001239 -0.000001761 -0.000001517 2 9 0.000000815 -0.000001223 0.000001033 3 9 -0.000000715 0.000000873 0.000002720 4 8 -0.000000536 0.000000731 0.000000482 5 7 0.000000269 -0.000000622 0.000002445 6 7 0.000000167 -0.000000122 -0.000001437 7 7 -0.000000152 0.000000187 0.000002638 8 7 0.000000335 -0.000000476 0.000004084 9 7 -0.000000820 0.000001257 -0.000003452 10 6 -0.000000015 -0.000000048 0.000000691 11 6 0.000000157 -0.000000126 -0.000000642 12 6 0.000000576 -0.000000727 0.000001219 13 6 -0.000000222 0.000000284 0.000001030 14 6 -0.000000374 0.000000513 -0.000001290 15 6 0.000000450 -0.000000642 -0.000000985 16 6 0.000000201 -0.000000386 0.000001436 17 6 -0.000000817 0.000001105 0.000001524 18 6 0.000000439 -0.000000756 -0.000001904 19 6 0.000000111 -0.000000182 0.000001892 20 6 -0.000001041 0.000001327 0.000002052 21 6 0.000000685 -0.000000954 0.000003175 22 6 0.000001175 -0.000001579 -0.000001830 23 6 -0.000000455 0.000000711 0.000002190 24 6 0.000000330 -0.000000269 -0.000002212 25 6 -0.000000356 0.000000271 0.000003802 26 6 0.000000705 -0.000000750 -0.000002840 27 6 -0.000000366 0.000000640 -0.000002045 28 6 0.000000277 -0.000000357 -0.000003219 29 6 -0.000000529 0.000000981 -0.000002138 30 6 -0.000000236 0.000000562 -0.000002944 31 6 -0.000000846 0.000000837 -0.000003042 32 1 0.000000561 -0.000000739 -0.000000565 33 1 0.000000557 -0.000000793 0.000000905 34 1 0.000000933 -0.000001384 0.000001081 35 1 -0.000000741 0.000001088 -0.000001313 36 1 -0.000000576 0.000000845 -0.000000887 37 1 -0.000000225 0.000000366 -0.000002094 38 1 -0.000000614 0.000000852 0.000001322 39 1 -0.000001167 0.000001607 0.000001373 40 1 0.000000461 -0.000000695 0.000002031 41 1 -0.000001488 0.000002008 0.000002288 42 1 0.000001033 -0.000001486 0.000003096 43 1 0.000001585 -0.000002109 -0.000002249 44 1 -0.000000588 0.000000718 0.000004252 45 1 0.000001074 -0.000001467 -0.000003070 46 1 -0.000000657 0.000000965 -0.000001459 47 1 0.000000581 -0.000000756 -0.000003618 48 1 -0.000001182 0.000001683 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000038 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -4.09D-12 DEPred=-3.11D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.97613875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 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0.00000 0.00000 0.00000 0.00272 D122 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.072497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632400 2.627215 2 9 0 -3.562712 -1.019376 1.751035 3 9 0 -6.953516 -0.906453 -1.481367 4 8 0 -0.769921 0.276107 -1.203136 5 7 0 -2.139436 1.986225 0.764296 6 7 0 1.556491 -1.068169 0.257568 7 7 0 -1.855706 2.696803 -0.348968 8 7 0 -3.726986 3.486226 0.631594 9 7 0 8.614112 0.926900 -1.746285 10 6 0 -1.497958 -0.215970 -0.101473 11 6 0 -0.872975 -1.582259 0.305329 12 6 0 -1.382461 0.793792 1.068530 13 6 0 -2.971775 -0.418668 -0.466349 14 6 0 -0.802250 -2.536036 -0.888544 15 6 0 0.489477 -1.405543 0.914393 16 6 0 -3.934363 -0.804105 0.467470 17 6 0 -3.417759 -0.207635 -1.772131 18 6 0 2.656128 -0.963928 1.077845 19 6 0 -5.274466 -0.974703 0.158368 20 6 0 -4.752268 -0.367614 -2.134336 21 6 0 -3.261613 2.458913 1.325444 22 6 0 2.412123 -1.233208 2.402276 23 6 0 -5.660255 -0.748761 -1.156391 24 6 0 3.943304 -0.572075 0.491434 25 6 0 -2.836560 3.584768 -0.383160 26 6 0 5.139767 -0.644786 1.221749 27 6 0 3.983314 -0.109671 -0.833239 28 6 0 6.342741 -0.258800 0.652448 29 6 0 5.180892 0.277473 -1.414414 30 6 0 6.368252 0.205853 -0.671530 31 6 0 7.606024 0.603077 -1.263862 32 1 0 -1.530807 -2.008696 1.069485 33 1 0 -0.332045 1.063923 1.199472 34 1 0 -1.766351 0.383447 2.001113 35 1 0 -0.133950 -2.135085 -1.652016 36 1 0 -1.794051 -2.674811 -1.326884 37 1 0 -0.424304 -3.510993 -0.570027 38 1 0 -0.985776 1.225692 -1.277584 39 1 0 -2.686402 0.084242 -2.517601 40 1 0 -5.988679 -1.270760 0.917973 41 1 0 -5.088650 -0.201839 -3.152049 42 1 0 -3.687807 2.036066 2.224120 43 1 0 3.095440 -1.208834 3.239823 44 1 0 -2.900900 4.328214 -1.165580 45 1 0 5.137320 -1.016806 2.241269 46 1 0 3.057938 -0.056471 -1.396666 47 1 0 7.264297 -0.319388 1.222344 48 1 0 5.204620 0.636936 -2.438222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545433 4.266742 6.301802 0.000000 5 N 4.998360 3.468863 6.048633 2.944634 0.000000 6 N 2.562168 5.332829 8.687363 3.058255 4.821408 7 N 5.869614 4.597159 6.344560 2.787168 1.350844 8 N 7.094673 4.645491 5.845573 4.734484 2.188133 9 N 9.345171 12.817733 15.677448 9.422240 11.093420 10 C 3.815718 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105091 6.373537 2.395748 3.814270 12 C 3.593728 2.916657 6.358416 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826798 14 C 3.952744 4.109475 6.391013 2.829869 4.997078 15 C 1.749150 4.155639 7.834979 2.982945 4.293926 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233386 3.618375 3.615863 2.751147 3.588954 18 C 2.536709 6.255417 9.944754 4.298648 5.639074 19 C 6.554955 2.338522 2.347892 4.869204 4.354614 20 C 7.394584 4.115331 2.358433 4.140121 4.557359 21 C 5.884165 3.517141 5.730098 4.167360 1.340747 22 C 1.712500 6.014025 10.144193 5.040082 5.810716 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624103 11.079009 5.079908 6.604474 25 C 7.016501 5.126425 6.190836 3.986302 2.087577 26 C 4.702662 8.726604 12.394467 6.453877 7.753598 27 C 4.966883 8.027986 10.984952 4.783188 6.665806 28 C 6.077045 9.995167 13.481953 7.370161 8.774963 29 C 6.285575 9.388956 12.192211 5.954562 7.826481 30 C 6.759458 10.295341 13.392630 7.158285 8.809771 31 C 8.183988 11.681722 14.639200 8.382544 10.049901 32 H 2.797386 2.360488 6.093239 3.311205 4.052526 33 H 3.241246 3.883499 7.410340 2.566109 2.075254 34 H 3.293708 2.292894 6.379513 3.357322 2.058593 35 H 4.400835 4.958022 6.931460 2.533732 5.181287 36 H 4.822368 3.916914 5.456284 3.126031 5.120311 37 H 3.893447 4.630884 7.088355 3.855178 5.911134 38 H 5.145006 4.566560 6.340465 0.976652 2.465485 39 H 6.427122 4.495236 4.501501 2.331851 3.832435 40 H 6.973147 2.577305 2.611601 5.841861 5.044626 41 H 8.347288 5.199720 2.601035 4.762155 5.368729 42 H 5.781129 3.094379 5.749252 4.832971 2.128620 43 H 2.449358 6.825201 11.106871 6.073380 6.613664 44 H 7.958109 6.127101 6.627606 4.578434 3.128764 45 H 4.435178 8.713833 12.651423 6.959241 8.009421 46 H 4.893488 7.393796 10.047828 3.847150 5.987909 47 H 6.780615 10.862487 14.484505 8.413455 9.693082 48 H 7.109491 9.856944 12.293001 6.111527 8.124768 6 7 8 9 10 6 N 0.000000 7 N 5.117225 0.000000 8 N 6.985524 2.255300 0.000000 9 N 7.603008 10.709908 12.826034 0.000000 10 C 3.191366 2.945078 4.383173 10.308517 0.000000 11 C 2.483722 4.438946 5.825922 10.025458 1.556547 12 C 3.572394 2.419652 3.596792 10.386162 1.549796 13 C 4.631534 3.311427 4.126017 11.733779 1.531782 14 C 3.005306 5.365027 6.865314 10.069534 2.546801 15 C 1.297598 4.891340 6.464359 8.861670 2.529223 16 C 5.501206 4.152559 4.298474 12.859289 2.570149 17 C 5.440897 3.591819 4.417931 12.085270 2.544956 18 C 1.375835 5.982758 7.794046 6.859191 4.382541 19 C 6.832317 5.042348 4.745369 14.146957 3.860726 20 C 6.783246 4.579112 4.853211 13.434525 3.840060 21 C 6.065871 2.199277 1.324150 12.361853 3.507359 22 C 2.314976 6.420957 7.943364 7.767966 4.753132 23 C 7.360892 5.196002 4.986936 14.384483 4.326827 24 C 2.449016 6.709721 8.678871 5.391731 5.485042 25 C 6.431116 1.323528 1.353623 11.833861 4.039408 26 C 3.734805 7.910121 9.799636 4.832235 6.781902 27 C 2.828082 6.496535 8.632783 4.832434 5.530925 28 C 4.870236 8.772284 10.743606 3.509834 7.876979 29 C 4.212191 7.516784 9.686719 3.509828 6.824539 30 C 5.063536 8.598974 10.694522 2.592083 7.898111 31 C 6.457914 9.733707 11.846621 1.163544 9.214363 32 H 3.327944 4.925372 5.933727 10.930035 2.141515 33 H 2.999928 2.717628 4.208997 9.419660 2.165626 34 H 4.023483 3.298860 3.917513 11.049540 2.202772 35 H 2.764491 5.292402 7.051519 9.268938 2.819167 36 H 4.039545 5.460253 6.747611 11.021709 2.763187 37 H 3.252054 6.374520 7.830241 10.137625 3.497063 38 H 3.752547 1.945064 4.033511 9.615965 1.929756 39 H 5.199208 3.495497 4.751182 11.358108 2.709280 40 H 7.576726 5.867552 5.275053 15.005648 4.724238 41 H 7.518904 5.168300 5.456364 13.820851 4.711612 42 H 6.403613 3.227065 2.154214 12.974266 3.908387 43 H 3.358867 7.255843 8.682853 7.738112 5.766224 44 H 7.142453 2.102567 2.149697 12.020884 4.873416 45 H 4.093903 8.330824 10.071955 5.636193 7.082139 46 H 2.452420 5.729056 7.918316 5.653346 4.739109 47 H 5.836995 9.733493 11.646458 3.491131 8.862297 48 H 4.845978 7.645668 9.864877 3.491059 7.149293 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827335 4.486851 17 C 3.561090 3.635196 1.395888 3.611518 4.890694 18 C 3.665199 4.404528 5.861326 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851237 5.829257 20 C 4.740912 4.791953 2.440275 4.675114 6.152068 21 C 4.803883 2.523855 3.402205 5.991637 5.401264 22 C 3.912913 4.504051 6.154579 4.781114 2.437224 23 C 5.074387 5.062536 2.795182 5.183272 6.522171 24 C 4.924596 5.528328 6.982779 5.318060 3.578056 25 C 5.570265 3.465741 4.006583 6.469781 6.135909 26 C 6.154003 6.680752 8.288421 6.583140 4.722120 27 C 5.200807 5.764071 6.971611 5.365811 4.115872 28 C 7.344290 7.807677 9.382829 7.655805 5.970287 29 C 6.562425 7.036277 8.237076 6.632523 5.501387 30 C 7.522430 7.965364 9.363131 7.679918 6.298551 31 C 8.895587 9.288126 10.656914 8.982982 7.708734 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618097 34 H 2.745506 1.088790 2.860910 4.219359 3.077370 35 H 2.164018 4.187896 3.522094 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703002 3.786242 3.728878 39 H 3.746289 3.881245 2.131194 3.615206 4.907571 40 H 5.161666 5.049979 3.426969 5.635909 6.479559 41 H 5.624139 5.704421 3.426538 5.380070 7.007165 42 H 4.969639 2.862386 3.711744 6.238528 5.568641 43 H 4.949648 5.364384 7.153403 5.830683 3.498193 44 H 6.419482 4.448489 4.798629 7.183245 6.978318 45 H 6.339656 6.867396 8.570087 6.883479 4.849140 46 H 4.547185 5.149493 6.111802 4.616003 3.709175 47 H 8.285587 8.719475 10.374908 8.627778 6.868242 48 H 7.027734 7.464017 8.476793 6.967907 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620625 6.751774 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440348 4.090211 6.840819 4.147694 4.709712 22 C 6.648721 7.243273 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613962 1.388695 1.387837 24 C 7.881120 7.709851 1.467735 9.232569 9.085673 25 C 4.603363 4.080362 7.279753 5.198598 4.728412 26 C 9.106820 9.076656 2.508191 10.473580 10.449521 27 C 8.053800 7.461032 2.478592 9.350832 8.835711 28 C 10.293223 10.057264 3.777470 11.649727 11.440159 29 C 9.370121 8.619750 3.758572 10.646882 9.980084 30 C 10.414471 9.856384 4.267149 11.731808 11.230967 31 C 11.754072 11.065233 5.695661 13.054469 12.426880 32 H 2.755094 3.857355 4.315326 3.989268 4.830676 33 H 4.123354 4.468658 3.613330 5.446780 5.718561 34 H 2.909058 4.160997 4.714464 4.188932 5.155747 35 H 4.550481 3.809580 4.075327 5.572153 4.968446 36 H 3.361575 2.986910 5.339845 4.148450 3.837471 37 H 4.552379 4.617142 4.323435 5.521539 5.573075 38 H 3.982394 2.865929 4.858595 5.029569 4.178410 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348608 4.590984 7.110515 3.981149 5.089881 43 H 7.567554 8.279121 2.219711 8.922192 9.548599 44 H 5.484123 4.605320 7.995017 5.958825 5.139733 45 H 9.245920 9.484277 2.740923 10.618170 10.833804 46 H 7.275042 6.488334 2.666108 8.525858 7.851133 47 H 11.234535 11.094399 4.655269 12.600876 12.476677 48 H 9.697456 8.689211 4.628207 10.915626 10.012046 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711917 8.835275 0.000000 24 C 7.860871 2.536322 9.745506 0.000000 25 C 2.089868 7.649851 5.229781 8.000677 0.000000 26 C 8.956946 3.029840 11.059243 1.403628 9.169878 27 C 7.984141 3.768227 9.670124 1.403630 7.769308 28 C 10.004124 4.411476 12.148411 2.425152 10.005253 29 C 9.140097 4.951298 10.892667 2.426028 8.733912 30 C 10.089523 5.212498 12.076065 2.799648 9.809627 31 C 11.324935 6.617334 13.335411 4.228187 10.895581 32 H 4.797993 4.233723 4.857397 5.688929 5.924695 33 H 3.247188 3.775448 6.101289 4.632108 3.889985 34 H 2.645731 4.498239 5.139476 5.982668 4.132621 35 H 6.304947 4.871668 5.719055 4.864296 6.452195 36 H 5.961854 5.803167 4.322762 6.375345 6.415588 37 H 6.876256 4.697681 5.948860 5.370283 7.496914 38 H 3.670970 5.579720 5.075816 5.536896 3.129000 39 H 4.554000 7.206651 3.374994 7.310133 4.102690 40 H 4.638252 8.531005 2.164101 9.965660 5.933376 41 H 5.519566 9.390200 2.146743 9.746191 5.203562 42 H 1.080768 6.923080 4.803505 8.248543 3.149763 43 H 7.584809 1.081203 9.808188 2.945840 8.443533 44 H 3.135220 8.478634 5.778391 8.579141 1.081219 45 H 9.135722 2.738512 11.322701 2.164574 9.573133 46 H 7.326238 4.029112 8.748937 2.148172 7.002209 47 H 10.886889 5.076504 13.148642 3.409850 10.947484 48 H 9.442556 5.892868 11.027636 3.411086 8.807586 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810286 6.134508 8.076436 7.512870 8.386327 33 H 5.732444 4.912389 6.826537 6.151697 7.009345 34 H 7.025606 6.429259 8.245529 7.742173 8.564247 35 H 6.188021 4.660961 7.125905 5.841612 6.979969 36 H 7.661225 6.340471 8.715632 7.574527 8.680490 37 H 6.510338 5.573632 7.606846 6.817894 7.743647 38 H 6.875146 5.164542 7.722428 6.240643 7.449100 39 H 8.704203 6.881845 9.575610 7.946614 9.241727 40 H 11.150177 10.190953 12.375722 11.515050 12.545942 41 H 11.133141 9.364076 12.047994 10.426534 11.729441 42 H 9.279967 8.532159 10.409057 9.746045 10.623502 43 H 2.927464 4.311184 4.259347 5.312263 5.292572 44 H 9.751020 8.197419 10.478112 9.043549 10.156531 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324262 3.300745 0.000000 34 H 9.927221 2.577938 1.778457 0.000000 35 H 8.219208 3.061658 4.289974 4.727906 0.000000 36 H 9.955397 2.501118 4.743213 4.519876 1.775655 37 H 9.049483 2.483796 4.906067 4.855771 1.774296 38 H 8.614340 4.033244 2.566971 3.473979 3.487210 39 H 10.381478 4.310797 4.507704 4.621124 3.491370 40 H 13.895597 4.521076 6.125969 4.662365 6.452113 41 H 12.859545 5.808987 6.569869 6.159165 5.525993 42 H 11.906725 4.727148 3.640893 2.544184 6.712141 43 H 6.626580 5.172263 4.590872 5.263722 5.934390 44 H 11.148173 6.857777 4.779967 5.184239 7.047473 45 H 4.583062 6.842575 5.943798 7.048337 6.647894 46 H 4.597578 5.563242 4.414431 5.917110 3.817589 47 H 2.673750 8.957175 7.721301 9.091373 8.142036 48 H 2.673389 8.041725 6.638508 8.268396 6.066509 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983675 4.822040 0.000000 39 H 3.134721 4.672884 2.394301 0.000000 40 H 4.960408 6.180215 6.006812 4.954214 0.000000 41 H 4.505686 6.274827 4.731284 2.501033 4.303223 42 H 6.195830 7.016236 4.496622 5.224590 4.234989 43 H 6.849162 5.674812 6.556691 8.261336 9.376355 44 H 7.091791 8.242656 3.647724 4.459290 6.724886 45 H 7.970232 6.712378 7.409684 9.223328 11.207295 46 H 5.513835 4.974240 4.243789 5.854378 9.416652 47 H 9.700528 8.515487 8.757888 10.637975 13.290565 48 H 7.822028 7.237420 6.325718 7.910752 11.840324 41 42 43 44 45 41 H 0.000000 42 H 5.989472 0.000000 43 H 10.433091 7.587718 0.000000 44 H 5.408669 4.166922 9.274835 0.000000 45 H 11.589759 9.338265 2.281065 10.236642 0.000000 46 H 8.334831 7.936868 4.777695 7.401798 4.298912 47 H 13.105130 11.247235 4.716005 11.429506 2.459397 48 H 10.352029 10.137566 6.332116 8.996922 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357961179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815392410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2823 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001409 -0.000001709 -0.000001165 2 9 0.000000954 -0.000001213 0.000001127 3 9 -0.000000584 0.000000905 0.000002723 4 8 -0.000000618 0.000000857 0.000000799 5 7 0.000000342 -0.000000377 0.000002305 6 7 0.000000051 -0.000000272 -0.000001469 7 7 -0.000000179 0.000000204 0.000002734 8 7 0.000000089 -0.000000628 0.000004322 9 7 -0.000000770 0.000001252 -0.000003440 10 6 -0.000000125 0.000000222 0.000000363 11 6 0.000000181 -0.000000482 -0.000000587 12 6 0.000000365 -0.000000822 0.000001197 13 6 -0.000000214 0.000000187 0.000001472 14 6 -0.000000380 0.000000730 -0.000001244 15 6 0.000000451 -0.000000540 -0.000001462 16 6 0.000000343 -0.000000290 0.000000991 17 6 -0.000000788 0.000001132 0.000001568 18 6 0.000000773 -0.000000543 -0.000001765 19 6 0.000000084 -0.000000190 0.000001869 20 6 -0.000000850 0.000001378 0.000001966 21 6 0.000000432 -0.000000822 0.000003217 22 6 0.000001085 -0.000001595 -0.000002062 23 6 -0.000000776 0.000000579 0.000002331 24 6 0.000000148 -0.000000330 -0.000002236 25 6 0.000000120 0.000000097 0.000003527 26 6 0.000000352 -0.000000787 -0.000002813 27 6 -0.000000393 0.000000479 -0.000001683 28 6 0.000000453 -0.000000322 -0.000003172 29 6 -0.000000766 0.000001018 -0.000002401 30 6 -0.000000349 0.000000450 -0.000002717 31 6 -0.000000431 0.000000974 -0.000003281 32 1 0.000000500 -0.000000755 -0.000000588 33 1 0.000000593 -0.000000860 0.000000854 34 1 0.000001015 -0.000001285 0.000001172 35 1 -0.000000776 0.000001036 -0.000001321 36 1 -0.000000587 0.000000835 -0.000000899 37 1 -0.000000194 0.000000330 -0.000002095 38 1 -0.000000596 0.000000747 0.000001272 39 1 -0.000001233 0.000001635 0.000001306 40 1 0.000000457 -0.000000694 0.000001993 41 1 -0.000001474 0.000002010 0.000002316 42 1 0.000001098 -0.000001609 0.000003110 43 1 0.000001496 -0.000002155 -0.000002222 44 1 -0.000000619 0.000000747 0.000004275 45 1 0.000001105 -0.000001388 -0.000003104 46 1 -0.000000674 0.000000933 -0.000001455 47 1 0.000000593 -0.000000710 -0.000003641 48 1 -0.000001112 0.000001639 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004322 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000065 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.27D-11 DEPred=-2.07D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.34358513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42754 0.57246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.544138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632371 2.627218 2 9 0 -3.562717 -1.019392 1.751027 3 9 0 -6.953506 -0.906463 -1.481391 4 8 0 -0.769919 0.276131 -1.203119 5 7 0 -2.139455 1.986225 0.764318 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855722 2.696815 -0.348937 8 7 0 -3.727023 3.486207 0.631611 9 7 0 8.614128 0.926847 -1.746306 10 6 0 -1.497960 -0.215959 -0.101465 11 6 0 -0.872970 -1.582248 0.305329 12 6 0 -1.382474 0.793795 1.068547 13 6 0 -2.971773 -0.418662 -0.466349 14 6 0 -0.802242 -2.536016 -0.888550 15 6 0 0.489481 -1.405530 0.914393 16 6 0 -3.934363 -0.804113 0.467462 17 6 0 -3.417753 -0.207619 -1.772131 18 6 0 2.656133 -0.963916 1.077845 19 6 0 -5.274464 -0.974717 0.158352 20 6 0 -4.752258 -0.367604 -2.134344 21 6 0 -3.261645 2.458894 1.325457 22 6 0 2.412125 -1.233183 2.402277 23 6 0 -5.660248 -0.748765 -1.156407 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836587 3.584769 -0.383133 26 6 0 5.139769 -0.644754 1.221756 27 6 0 3.983328 -0.109715 -0.833257 28 6 0 6.342745 -0.258782 0.652451 29 6 0 5.180908 0.277416 -1.414437 30 6 0 6.368263 0.205826 -0.671543 31 6 0 7.606038 0.603035 -1.263879 32 1 0 -1.530801 -2.008693 1.069482 33 1 0 -0.332060 1.063932 1.199494 34 1 0 -1.766364 0.383442 2.001126 35 1 0 -0.133946 -2.135057 -1.652022 36 1 0 -1.794043 -2.674796 -1.326889 37 1 0 -0.424289 -3.510973 -0.570041 38 1 0 -0.985779 1.225716 -1.277562 39 1 0 -2.686394 0.084269 -2.517596 40 1 0 -5.988679 -1.270785 0.917951 41 1 0 -5.088637 -0.201822 -3.152057 42 1 0 -3.687843 2.036034 2.224125 43 1 0 3.095440 -1.208804 3.239825 44 1 0 -2.900927 4.328221 -1.165548 45 1 0 5.137317 -1.016738 2.241290 46 1 0 3.057956 -0.056538 -1.396692 47 1 0 7.264297 -0.319345 1.222356 48 1 0 5.204641 0.636844 -2.438257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545419 4.266741 6.301802 0.000000 5 N 4.998343 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058258 4.821426 7 N 5.869595 4.597159 6.344562 2.787169 1.350844 8 N 7.094658 4.645483 5.845555 4.734479 2.188133 9 N 9.345173 12.817751 15.677450 9.422251 11.093470 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593712 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952753 4.109469 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255425 9.944755 4.298645 5.639087 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884152 3.517133 5.730084 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040071 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624114 11.079010 5.079910 6.604499 25 C 7.016483 5.126421 6.190828 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453872 7.753606 27 C 4.966884 8.028003 10.984955 4.783203 6.665860 28 C 6.077045 9.995177 13.481953 7.370160 8.774981 29 C 6.285576 9.388974 12.192213 5.954578 7.826539 30 C 6.759459 10.295356 13.392631 7.158293 8.809812 31 C 8.183990 11.681738 14.639201 8.382554 10.049947 32 H 2.797388 2.360488 6.093242 3.311205 4.052525 33 H 3.241227 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292896 6.379515 3.357321 2.058593 35 H 4.400843 4.958015 6.931447 2.533732 5.181287 36 H 4.822374 3.916903 5.456274 3.126038 5.120310 37 H 3.893462 4.630881 7.088350 3.855179 5.911133 38 H 5.144989 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832433 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781118 3.094366 5.749233 4.832964 2.128620 43 H 2.449357 6.825206 11.106872 6.073367 6.613658 44 H 7.958091 6.127098 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959231 8.009410 46 H 4.893489 7.393817 10.047831 3.847176 5.987982 47 H 6.780615 10.862494 14.484505 8.413450 9.693091 48 H 7.109493 9.856966 12.293003 6.111550 8.124843 6 7 8 9 10 6 N 0.000000 7 N 5.117241 0.000000 8 N 6.985541 2.255300 0.000000 9 N 7.603008 10.709958 12.826099 0.000000 10 C 3.191373 2.945079 4.383167 10.308532 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572412 2.419651 3.596792 10.386200 1.549796 13 C 4.631537 3.311428 4.126005 11.733789 1.531782 14 C 3.005300 5.365028 6.865305 10.069518 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152560 4.298463 12.859301 2.570149 17 C 5.440898 3.591819 4.417915 12.085273 2.544956 18 C 1.375836 5.982767 7.794062 6.859192 4.382545 19 C 6.832320 5.042349 4.745355 14.146966 3.860726 20 C 6.783245 4.579112 4.853192 13.434525 3.840059 21 C 6.065889 2.199277 1.324150 12.361912 3.507354 22 C 2.314976 6.420949 7.943365 7.767968 4.753128 23 C 7.360893 5.196003 4.986919 14.384487 4.326827 24 C 2.449016 6.709743 8.678901 5.391732 5.485050 25 C 6.431132 1.323528 1.353623 11.833920 4.039405 26 C 3.734806 7.910124 9.799649 4.832235 6.781904 27 C 2.828080 6.496590 8.632845 4.832435 5.530943 28 C 4.870237 8.772297 10.743631 3.509834 7.876984 29 C 4.212189 7.516844 9.686789 3.509829 6.824558 30 C 5.063536 8.599014 10.694574 2.592083 7.898123 31 C 6.457914 9.733753 11.846680 1.163544 9.214377 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999951 2.717626 4.209000 9.419704 2.165626 34 H 4.023501 3.298860 3.917513 11.049577 2.202773 35 H 2.764487 5.292403 7.051509 9.268924 2.819166 36 H 4.039540 5.460256 6.747599 11.021696 2.763188 37 H 3.252040 6.374521 7.830233 10.137595 3.497063 38 H 3.752555 1.945066 4.033507 9.615989 1.929756 39 H 5.199207 3.495496 4.751167 11.358109 2.709281 40 H 7.576730 5.867554 5.275040 15.005659 4.724238 41 H 7.518902 5.168300 5.456345 13.820847 4.711611 42 H 6.403631 3.227065 2.154215 12.974325 3.908379 43 H 3.358867 7.255831 8.682852 7.738116 5.766219 44 H 7.142468 2.102567 2.149697 12.020945 4.873413 45 H 4.093907 8.330807 10.071946 5.636192 7.082135 46 H 2.452415 5.729134 7.918396 5.653346 4.739134 47 H 5.836997 9.733496 11.646473 3.491130 8.862299 48 H 4.845975 7.645748 9.864967 3.491060 7.149317 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827328 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404541 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803879 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504049 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528349 6.982784 5.318053 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680759 8.288422 6.583143 4.722122 27 C 5.200805 5.764115 6.971622 5.365788 4.115870 28 C 7.344291 7.807692 9.382832 7.655804 5.970289 29 C 6.562422 7.036322 8.237087 6.632499 5.501385 30 C 7.522430 7.965397 9.363139 7.679905 6.298551 31 C 8.895587 9.288162 10.656923 8.982967 7.708735 32 H 1.094772 2.806411 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479562 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568644 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339661 6.867388 8.570085 6.883493 4.849143 46 H 4.547180 5.149552 6.111817 4.615967 3.709172 47 H 8.285589 8.719483 10.374909 8.627782 6.868244 48 H 7.027730 7.464073 8.476808 6.967875 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090198 6.840836 4.147681 4.709697 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709850 1.467735 9.232575 9.085672 25 C 4.603358 4.080353 7.279764 5.198592 4.728402 26 C 9.106823 9.076653 2.508191 10.473584 10.449518 27 C 8.053813 7.461036 2.478592 9.350841 8.835712 28 C 10.293229 10.057263 3.777470 11.649732 11.440156 29 C 9.370134 8.619754 3.758572 10.646892 9.980086 30 C 10.414481 9.856385 4.267149 11.731816 11.230967 31 C 11.754083 11.065236 5.695662 13.054477 12.426880 32 H 2.755096 3.857359 4.315327 3.989270 4.830680 33 H 4.123354 4.468657 3.613346 5.446781 5.718560 34 H 2.909060 4.160998 4.714478 4.188935 5.155749 35 H 4.550472 3.809570 4.075327 5.572142 4.968433 36 H 3.361565 2.986910 5.339843 4.148438 3.837467 37 H 4.552376 4.617141 4.323428 5.521535 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590969 7.110534 3.981131 5.089863 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484119 4.605312 7.995026 5.958820 5.139724 45 H 9.245921 9.484273 2.740924 10.618172 10.833801 46 H 7.275058 6.488342 2.666108 8.525869 7.851136 47 H 11.234539 11.094396 4.655269 12.600879 12.476673 48 H 9.697472 8.689218 4.628206 10.915638 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860900 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229774 8.000701 0.000000 26 C 8.956960 3.029839 11.059243 1.403628 9.169885 27 C 7.984199 3.768229 9.670128 1.403630 7.769367 28 C 10.004149 4.411477 12.148411 2.425153 10.005271 29 C 9.140162 4.951301 10.892671 2.426028 8.733979 30 C 10.089571 5.212499 12.076068 2.799649 9.809673 31 C 11.324990 6.617336 13.335414 4.228188 10.895635 32 H 4.797987 4.233724 4.857400 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632135 3.889984 34 H 2.645731 4.498241 5.139478 5.982690 4.132621 35 H 6.304940 4.871673 5.719043 4.864291 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697685 5.948856 5.370267 7.496910 38 H 3.670968 5.579708 5.075817 5.536904 3.128998 39 H 4.553989 7.206645 3.374994 7.310131 4.102681 40 H 4.638241 8.531010 2.164101 9.965667 5.933372 41 H 5.519552 9.390195 2.146743 9.746188 5.203551 42 H 1.080768 6.923087 4.803486 8.248574 3.149764 43 H 7.584810 1.081203 9.808189 2.945841 8.443525 44 H 3.135220 8.478626 5.778384 8.579165 1.081219 45 H 9.135717 2.738510 11.322701 2.164574 9.573118 46 H 7.326312 4.029114 8.748943 2.148171 7.002289 47 H 10.886905 5.076504 13.148642 3.409850 10.947491 48 H 9.442638 5.892870 11.027641 3.411086 8.807675 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732453 4.912444 6.826555 6.151753 7.009384 34 H 7.025616 6.429300 8.245546 7.742215 8.564278 35 H 6.188027 4.660937 7.125906 5.841588 6.979957 36 H 7.661228 6.340452 8.715632 7.574507 8.680479 37 H 6.510338 5.573592 7.606838 6.817854 7.743621 38 H 6.875142 5.164572 7.722431 6.240675 7.449118 39 H 8.704198 6.881847 9.575607 7.946616 9.241727 40 H 11.150182 10.190963 12.375728 11.515060 12.545951 41 H 11.133137 9.364073 12.047989 10.426531 11.729437 42 H 9.279984 8.532215 10.409085 9.746108 10.623551 43 H 2.927463 4.311189 4.259348 5.312268 5.292575 44 H 9.751025 8.197479 10.478129 9.043618 10.156577 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324304 3.300743 0.000000 34 H 9.927255 2.577937 1.778457 0.000000 35 H 8.219195 3.061658 4.289979 4.727908 0.000000 36 H 9.955384 2.501116 4.743215 4.519875 1.775655 37 H 9.049455 2.483797 4.906069 4.855773 1.774296 38 H 8.614362 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310802 4.507703 4.621126 3.491363 40 H 13.895607 4.521078 6.125969 4.662368 6.452102 41 H 12.859541 5.808991 6.569867 6.159166 5.525980 42 H 11.906780 4.727140 3.640897 2.544184 6.712130 43 H 6.626584 5.172264 4.590865 5.263721 5.934395 44 H 11.148228 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842580 5.943788 7.048333 6.647912 46 H 4.597579 5.563237 4.414504 5.917162 3.817548 47 H 2.673750 8.957177 7.721310 9.091382 8.142043 48 H 2.673390 8.041721 6.638577 8.268449 6.066475 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822040 0.000000 39 H 3.134726 4.672885 2.394301 0.000000 40 H 4.960395 6.180210 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496619 5.224577 4.234971 43 H 6.849165 5.674817 6.556677 8.261328 9.376361 44 H 7.091788 8.242652 3.647722 4.459281 6.724882 45 H 7.970245 6.712396 7.409670 9.223322 11.207298 46 H 5.513805 4.974184 4.243837 5.854384 9.416664 47 H 9.700533 8.515488 8.757885 10.637970 13.290571 48 H 7.822000 7.237366 6.325763 7.910757 11.840337 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433086 7.587724 0.000000 44 H 5.408659 4.166922 9.274825 0.000000 45 H 11.589755 9.338263 2.281058 10.236625 0.000000 46 H 8.334830 7.936938 4.777700 7.401879 4.298911 47 H 13.105125 11.247254 4.716004 11.429511 2.459396 48 H 10.352026 10.137644 6.332122 8.997015 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356117150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813547931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3018 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001247 -0.000001752 -0.000001467 2 9 0.000000873 -0.000001218 0.000001059 3 9 -0.000000613 0.000000890 0.000002745 4 8 -0.000000575 0.000000774 0.000000586 5 7 0.000000538 -0.000000578 0.000002217 6 7 0.000000045 -0.000000187 -0.000001355 7 7 -0.000000276 0.000000238 0.000002677 8 7 0.000000282 -0.000000375 0.000004012 9 7 -0.000000873 0.000001246 -0.000003412 10 6 0.000000059 0.000000055 0.000000593 11 6 0.000000269 -0.000000236 -0.000000536 12 6 0.000000499 -0.000000767 0.000001210 13 6 -0.000000092 0.000000287 0.000001170 14 6 -0.000000370 0.000000574 -0.000001260 15 6 0.000000439 -0.000000607 -0.000001182 16 6 0.000000189 -0.000000416 0.000001506 17 6 -0.000000957 0.000001127 0.000001338 18 6 0.000000626 -0.000000674 -0.000001862 19 6 0.000000011 -0.000000178 0.000001812 20 6 -0.000001013 0.000001321 0.000002096 21 6 0.000000488 -0.000000871 0.000003243 22 6 0.000001182 -0.000001570 -0.000001972 23 6 -0.000000521 0.000000699 0.000002133 24 6 0.000000207 -0.000000302 -0.000002229 25 6 -0.000000184 0.000000098 0.000003812 26 6 0.000000558 -0.000000775 -0.000002843 27 6 -0.000000400 0.000000576 -0.000001880 28 6 0.000000327 -0.000000418 -0.000003033 29 6 -0.000000804 0.000001002 -0.000002305 30 6 -0.000000406 0.000000475 -0.000002777 31 6 -0.000000325 0.000000996 -0.000003307 32 1 0.000000516 -0.000000739 -0.000000587 33 1 0.000000549 -0.000000819 0.000000881 34 1 0.000000938 -0.000001367 0.000001143 35 1 -0.000000747 0.000001075 -0.000001331 36 1 -0.000000606 0.000000837 -0.000000905 37 1 -0.000000218 0.000000360 -0.000002100 38 1 -0.000000622 0.000000818 0.000001312 39 1 -0.000001166 0.000001617 0.000001361 40 1 0.000000469 -0.000000693 0.000002033 41 1 -0.000001460 0.000002003 0.000002335 42 1 0.000001015 -0.000001575 0.000003201 43 1 0.000001569 -0.000002123 -0.000002220 44 1 -0.000000597 0.000000703 0.000004288 45 1 0.000001092 -0.000001444 -0.000003087 46 1 -0.000000640 0.000000962 -0.000001453 47 1 0.000000614 -0.000000738 -0.000003635 48 1 -0.000001134 0.000001691 -0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004288 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000039 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -5.91D-12 DEPred=-2.54D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.95301648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 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0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.067211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632405 2.627216 2 9 0 -3.562712 -1.019371 1.751038 3 9 0 -6.953517 -0.906450 -1.481363 4 8 0 -0.769920 0.276101 -1.203138 5 7 0 -2.139431 1.986226 0.764292 6 7 0 1.556490 -1.068171 0.257569 7 7 0 -1.855701 2.696801 -0.348974 8 7 0 -3.726980 3.486228 0.631587 9 7 0 8.614108 0.926914 -1.746282 10 6 0 -1.497957 -0.215972 -0.101474 11 6 0 -0.872976 -1.582261 0.305330 12 6 0 -1.382458 0.793791 1.068528 13 6 0 -2.971775 -0.418669 -0.466349 14 6 0 -0.802253 -2.536040 -0.888541 15 6 0 0.489476 -1.405546 0.914394 16 6 0 -3.934363 -0.804102 0.467472 17 6 0 -3.417759 -0.207638 -1.772130 18 6 0 2.656128 -0.963930 1.077846 19 6 0 -5.274467 -0.974699 0.158371 20 6 0 -4.752269 -0.367616 -2.134335 21 6 0 -3.261608 2.458915 1.325439 22 6 0 2.412123 -1.233213 2.402276 23 6 0 -5.660256 -0.748759 -1.156388 24 6 0 3.943303 -0.572076 0.491435 25 6 0 -2.836555 3.584767 -0.383168 26 6 0 5.139767 -0.644796 1.221745 27 6 0 3.983310 -0.109659 -0.833234 28 6 0 6.342741 -0.258807 0.652446 29 6 0 5.180887 0.277489 -1.414408 30 6 0 6.368249 0.205859 -0.671528 31 6 0 7.606021 0.603087 -1.263859 32 1 0 -1.530809 -2.008697 1.069487 33 1 0 -0.332042 1.063921 1.199468 34 1 0 -1.766348 0.383449 2.001111 35 1 0 -0.133952 -2.135092 -1.652014 36 1 0 -1.794054 -2.674815 -1.326881 37 1 0 -0.424308 -3.510997 -0.570023 38 1 0 -0.985774 1.225687 -1.277588 39 1 0 -2.686402 0.084236 -2.517602 40 1 0 -5.988680 -1.270753 0.917977 41 1 0 -5.088651 -0.201844 -3.152048 42 1 0 -3.687803 2.036070 2.224116 43 1 0 3.095440 -1.208838 3.239822 44 1 0 -2.900893 4.328211 -1.165589 45 1 0 5.137322 -1.016827 2.241262 46 1 0 3.057933 -0.056451 -1.396658 47 1 0 7.264298 -0.319402 1.222339 48 1 0 5.204613 0.636962 -2.438212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545435 4.266742 6.301802 0.000000 5 N 4.998363 3.468862 6.048633 2.944633 0.000000 6 N 2.562168 5.332828 8.687362 3.058254 4.821404 7 N 5.869617 4.597158 6.344560 2.787168 1.350844 8 N 7.094676 4.645489 5.845572 4.734483 2.188134 9 N 9.345172 12.817730 15.677447 9.422236 11.093409 10 C 3.815719 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105092 6.373537 2.395749 3.814270 12 C 3.593731 2.916656 6.358416 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826798 14 C 3.952743 4.109476 6.391013 2.829869 4.997078 15 C 1.749150 4.155638 7.834979 2.982945 4.293926 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233386 3.618375 3.615863 2.751147 3.588955 18 C 2.536709 6.255415 9.944753 4.298647 5.639071 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394585 4.115331 2.358433 4.140121 4.557359 21 C 5.884168 3.517140 5.730097 4.167360 1.340747 22 C 1.712500 6.014024 10.144192 5.040083 5.810716 23 C 7.506174 3.595282 1.342758 4.996790 4.854416 24 C 3.975696 7.624101 11.079008 5.079906 6.604469 25 C 7.016504 5.126424 6.190835 3.986301 2.087577 26 C 4.702662 8.726603 12.394466 6.453876 7.753597 27 C 4.966882 8.027981 10.984950 4.783183 6.665792 28 C 6.077045 9.995166 13.481952 7.370160 8.774960 29 C 6.285574 9.388951 12.192208 5.954556 7.826466 30 C 6.759458 10.295338 13.392629 7.158282 8.809762 31 C 8.183989 11.681719 14.639199 8.382541 10.049890 32 H 2.797385 2.360489 6.093238 3.311205 4.052526 33 H 3.241250 3.883499 7.410340 2.566109 2.075254 34 H 3.293711 2.292894 6.379513 3.357322 2.058593 35 H 4.400834 4.958023 6.931461 2.533732 5.181287 36 H 4.822367 3.916916 5.456284 3.126031 5.120311 37 H 3.893445 4.630885 7.088355 3.855178 5.911133 38 H 5.145008 4.566560 6.340464 0.976652 2.465485 39 H 6.427122 4.495236 4.501501 2.331851 3.832436 40 H 6.973148 2.577306 2.611601 5.841861 5.044625 41 H 8.347289 5.199720 2.601035 4.762155 5.368730 42 H 5.781132 3.094377 5.749251 4.832970 2.128620 43 H 2.449358 6.825200 11.106870 6.073381 6.613665 44 H 7.958113 6.127100 6.627605 4.578433 3.128764 45 H 4.435178 8.713834 12.651423 6.959243 8.009426 46 H 4.893487 7.393790 10.047825 3.847141 5.987889 47 H 6.780615 10.862487 14.484505 8.413455 9.693082 48 H 7.109490 9.856938 12.292998 6.111520 8.124748 6 7 8 9 10 6 N 0.000000 7 N 5.117221 0.000000 8 N 6.985520 2.255300 0.000000 9 N 7.603009 10.709896 12.826020 0.000000 10 C 3.191364 2.945078 4.383173 10.308513 0.000000 11 C 2.483722 4.438945 5.825922 10.025459 1.556547 12 C 3.572390 2.419652 3.596792 10.386154 1.549796 13 C 4.631532 3.311427 4.126016 11.733776 1.531782 14 C 3.005308 5.365026 6.865313 10.069539 2.546801 15 C 1.297598 4.891340 6.464359 8.861670 2.529222 16 C 5.501205 4.152558 4.298473 12.859286 2.570149 17 C 5.440896 3.591819 4.417931 12.085268 2.544956 18 C 1.375835 5.982756 7.794044 6.859192 4.382540 19 C 6.832316 5.042348 4.745368 14.146955 3.860726 20 C 6.783245 4.579112 4.853210 13.434523 3.840060 21 C 6.065867 2.199277 1.324150 12.361841 3.507359 22 C 2.314976 6.420958 7.943365 7.767966 4.753133 23 C 7.360891 5.196002 4.986935 14.384481 4.326827 24 C 2.449016 6.709716 8.678865 5.391731 5.485040 25 C 6.431113 1.323528 1.353623 11.833847 4.039407 26 C 3.734804 7.910120 9.799635 4.832235 6.781902 27 C 2.828083 6.496520 8.632767 4.832435 5.530919 28 C 4.870235 8.772280 10.743603 3.509834 7.876978 29 C 4.212192 7.516767 9.686702 3.509829 6.824534 30 C 5.063536 8.598964 10.694511 2.592084 7.898108 31 C 6.457915 9.733696 11.846608 1.163544 9.214359 32 H 3.327944 4.925372 5.933727 10.930036 2.141515 33 H 2.999924 2.717628 4.208998 9.419650 2.165626 34 H 4.023480 3.298860 3.917513 11.049533 2.202772 35 H 2.764493 5.292402 7.051519 9.268943 2.819167 36 H 4.039546 5.460252 6.747610 11.021713 2.763187 37 H 3.252056 6.374520 7.830240 10.137633 3.497063 38 H 3.752545 1.945064 4.033510 9.615959 1.929756 39 H 5.199207 3.495498 4.751182 11.358106 2.709280 40 H 7.576725 5.867551 5.275051 15.005646 4.724238 41 H 7.518904 5.168301 5.456364 13.820849 4.711612 42 H 6.403610 3.227065 2.154215 12.974255 3.908386 43 H 3.358867 7.255844 8.682854 7.738111 5.766224 44 H 7.142450 2.102567 2.149697 12.020868 4.873415 45 H 4.093902 8.330829 10.071961 5.636193 7.082140 46 H 2.452422 5.729034 7.918294 5.653346 4.739101 47 H 5.836995 9.733493 11.646459 3.491131 8.862296 48 H 4.845979 7.645645 9.864854 3.491059 7.149286 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827335 4.486851 17 C 3.561089 3.635196 1.395888 3.611518 4.890694 18 C 3.665199 4.404526 5.861325 4.277686 2.217232 19 C 4.445655 4.370775 2.449864 4.851238 5.829257 20 C 4.740912 4.791954 2.440275 4.675114 6.152068 21 C 4.803883 2.523855 3.402204 5.991637 5.401264 22 C 3.912913 4.504051 6.154579 4.781113 2.437224 23 C 5.074387 5.062536 2.795182 5.183272 6.522171 24 C 4.924596 5.528323 6.982777 5.318062 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135908 26 C 6.154002 6.680751 8.288421 6.583139 4.722120 27 C 5.200808 5.764060 6.971607 5.365817 4.115872 28 C 7.344289 7.807674 9.382828 7.655805 5.970287 29 C 6.562425 7.036266 8.237071 6.632529 5.501387 30 C 7.522430 7.965357 9.363129 7.679922 6.298551 31 C 8.895588 9.288118 10.656912 8.982986 7.708735 32 H 1.094772 2.806412 2.638818 2.154706 2.114095 33 H 2.845061 1.092469 3.455605 4.188150 2.618096 34 H 2.745507 1.088790 2.860910 4.219359 3.077370 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728879 39 H 3.746288 3.881245 2.131194 3.615205 4.907571 40 H 5.161666 5.049979 3.426969 5.635910 6.479559 41 H 5.624139 5.704421 3.426538 5.380070 7.007165 42 H 4.969639 2.862386 3.711743 6.238527 5.568640 43 H 4.949648 5.364384 7.153403 5.830682 3.498194 44 H 6.419482 4.448489 4.798628 7.183244 6.978317 45 H 6.339655 6.867399 8.570087 6.883474 4.849139 46 H 4.547186 5.149478 6.111796 4.616013 3.709176 47 H 8.285586 8.719475 10.374908 8.627777 6.868242 48 H 7.027735 7.464002 8.476787 6.967916 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620624 6.751774 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762045 1.392013 8.096791 2.428527 0.000000 21 C 3.440347 4.090211 6.840816 4.147693 4.709711 22 C 6.648721 7.243273 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613962 1.388695 1.387836 24 C 7.881118 7.709849 1.467735 9.232568 9.085671 25 C 4.603362 4.080361 7.279750 5.198597 4.728412 26 C 9.106819 9.076655 2.508191 10.473580 10.449520 27 C 8.053796 7.461029 2.478592 9.350829 8.835708 28 C 10.293222 10.057263 3.777470 11.649726 11.440158 29 C 9.370117 8.619746 3.758571 10.646879 9.980081 30 C 10.414468 9.856382 4.267149 11.731806 11.230965 31 C 11.754069 11.065231 5.695662 13.054467 12.426878 32 H 2.755094 3.857355 4.315326 3.989268 4.830675 33 H 4.123354 4.468659 3.613327 5.446780 5.718561 34 H 2.909058 4.160997 4.714461 4.188932 5.155748 35 H 4.550482 3.809580 4.075327 5.572154 4.968446 36 H 3.361576 2.986910 5.339845 4.148451 3.837471 37 H 4.552380 4.617141 4.323437 5.521540 5.573074 38 H 3.982394 2.865929 4.858594 5.029569 4.178410 39 H 3.355178 1.084344 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348607 4.590984 7.110513 3.981147 5.089881 43 H 7.567554 8.279121 2.219711 8.922192 9.548599 44 H 5.484122 4.605320 7.995014 5.958824 5.139733 45 H 9.245920 9.484277 2.740923 10.618171 10.833804 46 H 7.275037 6.488330 2.666108 8.525853 7.851129 47 H 11.234534 11.094399 4.655269 12.600875 12.476676 48 H 9.697451 8.689207 4.628207 10.915622 10.012043 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711916 8.835275 0.000000 24 C 7.860865 2.536321 9.745505 0.000000 25 C 2.089868 7.649852 5.229781 8.000671 0.000000 26 C 8.956946 3.029840 11.059242 1.403627 9.169878 27 C 7.984126 3.768226 9.670121 1.403630 7.769291 28 C 10.004121 4.411477 12.148410 2.425152 10.005249 29 C 9.140082 4.951298 10.892664 2.426028 8.733894 30 C 10.089513 5.212497 12.076063 2.799648 9.809616 31 C 11.324924 6.617334 13.335409 4.228187 10.895568 32 H 4.797993 4.233723 4.857396 5.688929 5.924695 33 H 3.247188 3.775449 6.101289 4.632102 3.889985 34 H 2.645731 4.498239 5.139476 5.982663 4.132621 35 H 6.304947 4.871668 5.719056 4.864298 6.452194 36 H 5.961854 5.803167 4.322763 6.375346 6.415587 37 H 6.876256 4.697681 5.948860 5.370286 7.496913 38 H 3.670970 5.579721 5.075816 5.536893 3.128999 39 H 4.554000 7.206652 3.374994 7.310132 4.102690 40 H 4.638251 8.531005 2.164101 9.965659 5.933375 41 H 5.519566 9.390200 2.146743 9.746190 5.203562 42 H 1.080768 6.923081 4.803504 8.248538 3.149764 43 H 7.584810 1.081203 9.808188 2.945840 8.443534 44 H 3.135220 8.478634 5.778390 8.579135 1.081218 45 H 9.135728 2.738513 11.322701 2.164574 9.573139 46 H 7.326218 4.029111 8.748933 2.148172 7.002186 47 H 10.886890 5.076505 13.148642 3.409850 10.947484 48 H 9.442535 5.892867 11.027632 3.411086 8.807561 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810286 6.134509 8.076436 7.512871 8.386328 33 H 5.732443 4.912375 6.826534 6.151683 7.009336 34 H 7.025605 6.429249 8.245527 7.742162 8.564240 35 H 6.188020 4.660968 7.125905 5.841618 6.979972 36 H 7.661224 6.340477 8.715632 7.574533 8.680493 37 H 6.510337 5.573642 7.606847 6.817905 7.743653 38 H 6.875146 5.164532 7.722427 6.240633 7.449094 39 H 8.704202 6.881842 9.575610 7.946610 9.241725 40 H 11.150176 10.190950 12.375721 11.515046 12.545939 41 H 11.133141 9.364074 12.047993 10.426531 11.729440 42 H 9.279967 8.532146 10.409054 9.746031 10.623492 43 H 2.927465 4.311183 4.259347 5.312261 5.292571 44 H 9.751020 8.197402 10.478108 9.043530 10.156519 45 H 1.085277 3.406938 2.133534 3.878283 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413196 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324253 3.300745 0.000000 34 H 9.927214 2.577938 1.778457 0.000000 35 H 8.219212 3.061658 4.289973 4.727906 0.000000 36 H 9.955401 2.501118 4.743212 4.519876 1.775655 37 H 9.049490 2.483796 4.906066 4.855771 1.774296 38 H 8.614334 4.033244 2.566970 3.473979 3.487209 39 H 10.381476 4.310797 4.507704 4.621125 3.491370 40 H 13.895595 4.521076 6.125969 4.662365 6.452114 41 H 12.859543 5.808986 6.569869 6.159165 5.525993 42 H 11.906715 4.727148 3.640894 2.544184 6.712140 43 H 6.626579 5.172263 4.590873 5.263722 5.934389 44 H 11.148159 6.857777 4.779967 5.184239 7.047472 45 H 4.583063 6.842574 5.943802 7.048340 6.647889 46 H 4.597579 5.563243 4.414411 5.917096 3.817601 47 H 2.673750 8.957175 7.721301 9.091373 8.142034 48 H 2.673390 8.041726 6.638491 8.268383 6.066519 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983674 4.822040 0.000000 39 H 3.134719 4.672883 2.394302 0.000000 40 H 4.960410 6.180216 6.006812 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195829 7.016236 4.496622 5.224590 4.234987 43 H 6.849162 5.674811 6.556692 8.261336 9.376355 44 H 7.091790 8.242655 3.647723 4.459290 6.724885 45 H 7.970228 6.712372 7.409688 9.223328 11.207295 46 H 5.513843 4.974255 4.243774 5.854374 9.416648 47 H 9.700527 8.515486 8.757889 10.637975 13.290565 48 H 7.822036 7.237434 6.325704 7.910748 11.840320 41 42 43 44 45 41 H 0.000000 42 H 5.989472 0.000000 43 H 10.433091 7.587718 0.000000 44 H 5.408669 4.166922 9.274836 0.000000 45 H 11.589759 9.338270 2.281068 10.236648 0.000000 46 H 8.334828 7.936850 4.777693 7.401774 4.298912 47 H 13.105130 11.247236 4.716006 11.429507 2.459397 48 H 10.352026 10.137547 6.332114 8.996895 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1360193384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0817624498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2812 2471. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001420 -0.000001718 -0.000001111 2 9 0.000000906 -0.000001208 0.000001051 3 9 -0.000000691 0.000000890 0.000002690 4 8 -0.000000582 0.000000847 0.000000779 5 7 0.000000174 -0.000000340 0.000002444 6 7 0.000000177 -0.000000222 -0.000001508 7 7 -0.000000125 0.000000146 0.000002740 8 7 0.000000138 -0.000000724 0.000004382 9 7 -0.000000776 0.000001251 -0.000003443 10 6 -0.000000241 0.000000182 0.000000370 11 6 0.000000094 -0.000000461 -0.000000662 12 6 0.000000390 -0.000000796 0.000001198 13 6 -0.000000351 0.000000156 0.000001427 14 6 -0.000000405 0.000000698 -0.000001249 15 6 0.000000482 -0.000000551 -0.000001383 16 6 0.000000399 -0.000000262 0.000000910 17 6 -0.000000645 0.000001115 0.000001744 18 6 0.000000656 -0.000000588 -0.000001769 19 6 0.000000183 -0.000000190 0.000001938 20 6 -0.000000854 0.000001395 0.000001913 21 6 0.000000537 -0.000000897 0.000003191 22 6 0.000001080 -0.000001592 -0.000002051 23 6 -0.000000727 0.000000575 0.000002414 24 6 0.000000181 -0.000000318 -0.000002223 25 6 0.000000041 0.000000224 0.000003486 26 6 0.000000403 -0.000000770 -0.000002830 27 6 -0.000000358 0.000000496 -0.000001738 28 6 0.000000432 -0.000000304 -0.000003236 29 6 -0.000000670 0.000001016 -0.000002344 30 6 -0.000000339 0.000000462 -0.000002758 31 6 -0.000000586 0.000000926 -0.000003199 32 1 0.000000533 -0.000000754 -0.000000585 33 1 0.000000614 -0.000000843 0.000000871 34 1 0.000001019 -0.000001285 0.000001143 35 1 -0.000000764 0.000001048 -0.000001324 36 1 -0.000000564 0.000000842 -0.000000884 37 1 -0.000000192 0.000000332 -0.000002094 38 1 -0.000000593 0.000000760 0.000001263 39 1 -0.000001245 0.000001631 0.000001306 40 1 0.000000449 -0.000000696 0.000001990 41 1 -0.000001495 0.000002017 0.000002275 42 1 0.000001129 -0.000001551 0.000003029 43 1 0.000001482 -0.000002157 -0.000002241 44 1 -0.000000616 0.000000762 0.000004256 45 1 0.000001108 -0.000001391 -0.000003101 46 1 -0.000000670 0.000000933 -0.000001462 47 1 0.000000587 -0.000000714 -0.000003635 48 1 -0.000001121 0.000001631 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004382 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000067 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -7.50D-11 DEPred=-1.07D-11 R= 7.03D+00 Trust test= 7.03D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.65107912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 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2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85325 -0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01152 -0.00000 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0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00001 -0.00001 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.004267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632334 2.627222 2 9 0 -3.562721 -1.019409 1.751017 3 9 0 -6.953494 -0.906476 -1.481417 4 8 0 -0.769917 0.276160 -1.203100 5 7 0 -2.139479 1.986226 0.764344 6 7 0 1.556504 -1.068158 0.257565 7 7 0 -1.855743 2.696830 -0.348901 8 7 0 -3.727069 3.486183 0.631630 9 7 0 8.614149 0.926781 -1.746330 10 6 0 -1.497961 -0.215945 -0.101455 11 6 0 -0.872965 -1.582235 0.305328 12 6 0 -1.382489 0.793799 1.068567 13 6 0 -2.971771 -0.418654 -0.466350 14 6 0 -0.802233 -2.535992 -0.888559 15 6 0 0.489486 -1.405513 0.914393 16 6 0 -3.934363 -0.804121 0.467452 17 6 0 -3.417745 -0.207602 -1.772132 18 6 0 2.656139 -0.963902 1.077844 19 6 0 -5.274461 -0.974733 0.158334 20 6 0 -4.752247 -0.367594 -2.134354 21 6 0 -3.261684 2.458871 1.325473 22 6 0 2.412126 -1.233152 2.402279 23 6 0 -5.660240 -0.748772 -1.156425 24 6 0 3.943319 -0.572075 0.491427 25 6 0 -2.836621 3.584768 -0.383101 26 6 0 5.139772 -0.644719 1.221765 27 6 0 3.983345 -0.109765 -0.833278 28 6 0 6.342751 -0.258763 0.652455 29 6 0 5.180928 0.277349 -1.414463 30 6 0 6.368278 0.205794 -0.671557 31 6 0 7.606056 0.602985 -1.263899 32 1 0 -1.530793 -2.008689 1.069478 33 1 0 -0.332078 1.063944 1.199519 34 1 0 -1.766378 0.383436 2.001141 35 1 0 -0.133943 -2.135022 -1.652030 36 1 0 -1.794034 -2.674776 -1.326896 37 1 0 -0.424271 -3.510949 -0.570059 38 1 0 -0.985783 1.225744 -1.277536 39 1 0 -2.686386 0.084299 -2.517590 40 1 0 -5.988677 -1.270814 0.917926 41 1 0 -5.088622 -0.201805 -3.152067 42 1 0 -3.687887 2.035994 2.224131 43 1 0 3.095439 -1.208768 3.239829 44 1 0 -2.900962 4.328227 -1.165509 45 1 0 5.137314 -1.016661 2.241314 46 1 0 3.057977 -0.056614 -1.396722 47 1 0 7.264299 -0.319299 1.222369 48 1 0 5.204668 0.636738 -2.438297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686015 0.000000 4 O 4.545402 4.266739 6.301803 0.000000 5 N 4.998323 3.468859 6.048629 2.944632 0.000000 6 N 2.562168 5.332845 8.687363 3.058262 4.821449 7 N 5.869572 4.597158 6.344564 2.787170 1.350844 8 N 7.094639 4.645471 5.845532 4.734472 2.188133 9 N 9.345175 12.817772 15.677454 9.422267 11.093531 10 C 3.815697 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105089 6.373535 2.395747 3.814271 12 C 3.593693 2.916655 6.358417 2.409079 1.444807 13 C 4.998472 2.372097 4.137929 2.423578 2.826794 14 C 3.952763 4.109463 6.390995 2.829873 4.997077 15 C 1.749152 4.155647 7.834979 2.982934 4.293933 16 C 5.235165 1.353516 3.594958 3.737843 3.331035 17 C 6.233375 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255435 9.944756 4.298641 5.639103 19 C 6.554957 2.338523 2.347892 4.869204 4.354611 20 C 7.394578 4.115330 2.358433 4.140122 4.557354 21 C 5.884135 3.517121 5.730066 4.167350 1.340747 22 C 1.712500 6.014036 10.144194 5.040058 5.810709 23 C 7.506173 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624127 11.079011 5.079913 6.604530 25 C 7.016461 5.126415 6.190818 3.986295 2.087576 26 C 4.702662 8.726619 12.394467 6.453868 7.753618 27 C 4.966885 8.028023 10.984958 4.783222 6.665925 28 C 6.077046 9.995189 13.481954 7.370161 8.775005 29 C 6.285577 9.388996 12.192216 5.954597 7.826609 30 C 6.759461 10.295374 13.392634 7.158304 8.809862 31 C 8.183992 11.681758 14.639204 8.382568 10.050004 32 H 2.797391 2.360488 6.093244 3.311205 4.052524 33 H 3.241203 3.883499 7.410340 2.566102 2.075254 34 H 3.293678 2.292899 6.379520 3.357321 2.058593 35 H 4.400854 4.958008 6.931430 2.533733 5.181286 36 H 4.822381 3.916892 5.456262 3.126047 5.120308 37 H 3.893480 4.630879 7.088343 3.855179 5.911133 38 H 5.144969 4.566558 6.340466 0.976651 2.465486 39 H 6.427108 4.495236 4.501501 2.331855 3.832431 40 H 6.973154 2.577306 2.611602 5.841861 5.044623 41 H 8.347281 5.199720 2.601035 4.762156 5.368724 42 H 5.781104 3.094348 5.749209 4.832956 2.128619 43 H 2.449355 6.825212 11.106872 6.073352 6.613651 44 H 7.958068 6.127093 6.627589 4.578429 3.128764 45 H 4.435178 8.713840 12.651423 6.959220 8.009400 46 H 4.893490 7.393841 10.047836 3.847207 5.988067 47 H 6.780615 10.862503 14.484505 8.413447 9.693104 48 H 7.109494 9.856992 12.293008 6.111579 8.124932 6 7 8 9 10 6 N 0.000000 7 N 5.117261 0.000000 8 N 6.985563 2.255301 0.000000 9 N 7.603009 10.710020 12.826181 0.000000 10 C 3.191382 2.945080 4.383159 10.308551 0.000000 11 C 2.483722 4.438949 5.825911 10.025458 1.556548 12 C 3.572434 2.419651 3.596791 10.386246 1.549796 13 C 4.631542 3.311428 4.125989 11.733802 1.531781 14 C 3.005292 5.365030 6.865292 10.069500 2.546800 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501217 4.152561 4.298446 12.859316 2.570148 17 C 5.440898 3.591819 4.417895 12.085279 2.544956 18 C 1.375836 5.982778 7.794082 6.859193 4.382549 19 C 6.832324 5.042351 4.745335 14.146978 3.860725 20 C 6.783245 4.579113 4.853169 13.434528 3.840059 21 C 6.065912 2.199278 1.324149 12.361986 3.507346 22 C 2.314976 6.420939 7.943365 7.767970 4.753123 23 C 7.360894 5.196005 4.986896 14.384494 4.326827 24 C 2.449015 6.709770 8.678938 5.391733 5.485059 25 C 6.431152 1.323528 1.353623 11.833994 4.039400 26 C 3.734808 7.910131 9.799667 4.832235 6.781907 27 C 2.828077 6.496656 8.632919 4.832436 5.530964 28 C 4.870238 8.772317 10.743665 3.509834 7.876991 29 C 4.212187 7.516917 9.686874 3.509830 6.824580 30 C 5.063535 8.599063 10.694638 2.592084 7.898139 31 C 6.457914 9.733810 11.846755 1.163544 9.214394 32 H 3.327943 4.925373 5.933714 10.930033 2.141516 33 H 2.999980 2.717623 4.209003 9.419757 2.165625 34 H 4.023522 3.298860 3.917513 11.049620 2.202775 35 H 2.764482 5.292404 7.051497 9.268908 2.819164 36 H 4.039535 5.460260 6.747582 11.021680 2.763190 37 H 3.252023 6.374523 7.830223 10.137559 3.497063 38 H 3.752565 1.945067 4.033503 9.616020 1.929756 39 H 5.199207 3.495497 4.751149 11.358112 2.709282 40 H 7.576734 5.867555 5.275022 15.005673 4.724237 41 H 7.518900 5.168301 5.456321 13.820844 4.711611 42 H 6.403653 3.227065 2.154215 12.974398 3.908369 43 H 3.358867 7.255817 8.682850 7.738121 5.766212 44 H 7.142487 2.102568 2.149698 12.021023 4.873410 45 H 4.093911 8.330790 10.071940 5.636191 7.082132 46 H 2.452409 5.729225 7.918489 5.653348 4.739165 47 H 5.836999 9.733503 11.646495 3.491130 8.862302 48 H 4.845972 7.645846 9.865076 3.491061 7.149345 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892236 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395404 3.827320 4.486855 17 C 3.561089 3.635195 1.395888 3.611510 4.890690 18 C 3.665200 4.404556 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851220 5.829260 20 C 4.740910 4.791952 2.440275 4.675101 6.152064 21 C 4.803874 2.523854 3.402180 5.991619 5.401271 22 C 3.912913 4.504045 6.154575 4.781120 2.437224 23 C 5.074385 5.062536 2.795183 5.183256 6.522171 24 C 4.924596 5.528375 6.982789 5.318044 3.578056 25 C 5.570260 3.465739 4.006568 6.469771 6.135909 26 C 6.154007 6.680770 8.288424 6.583145 4.722123 27 C 5.200802 5.764167 6.971635 5.365762 4.115868 28 C 7.344292 7.807712 9.382836 7.655801 5.970290 29 C 6.562420 7.036376 8.237101 6.632471 5.501384 30 C 7.522430 7.965435 9.363149 7.679890 6.298551 31 C 8.895587 9.288205 10.656935 8.982950 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188157 2.618107 34 H 2.745512 1.088790 2.860915 4.219361 3.077383 35 H 2.164019 4.187900 3.522077 1.090998 2.739958 36 H 2.169371 4.235402 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728871 39 H 3.746291 3.881244 2.131196 3.615204 4.907566 40 H 5.161664 5.049980 3.426969 5.635891 6.479564 41 H 5.624138 5.704419 3.426537 5.380059 7.007160 42 H 4.969624 2.862383 3.711711 6.238501 5.568647 43 H 4.949647 5.364372 7.153396 5.830691 3.498193 44 H 6.419478 4.448487 4.798617 7.183236 6.978317 45 H 6.339666 6.867381 8.570082 6.883508 4.849148 46 H 4.547175 5.149620 6.111835 4.615926 3.709168 47 H 8.285592 8.719494 10.374910 8.627785 6.868246 48 H 7.027726 7.464140 8.476826 6.967838 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762043 1.392013 8.096789 2.428527 0.000000 21 C 3.440322 4.090182 6.840857 4.147665 4.709679 22 C 6.648725 7.243263 1.373378 8.011597 8.523994 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709851 1.467735 9.232581 9.085671 25 C 4.603350 4.080341 7.279778 5.198584 4.728391 26 C 9.106828 9.076650 2.508191 10.473588 10.449516 27 C 8.053827 7.461042 2.478592 9.350853 8.835715 28 C 10.293236 10.057262 3.777471 11.649737 11.440154 29 C 9.370150 8.619761 3.758572 10.646903 9.980088 30 C 10.414494 9.856389 4.267150 11.731825 11.230967 31 C 11.754097 11.065240 5.695663 13.054488 12.426882 32 H 2.755098 3.857362 4.315327 3.989273 4.830683 33 H 4.123354 4.468655 3.613365 5.446781 5.718558 34 H 2.909064 4.161001 4.714494 4.188939 5.155752 35 H 4.550461 3.809557 4.075327 5.572128 4.968418 36 H 3.361553 2.986908 5.339841 4.148424 3.837461 37 H 4.552372 4.617138 4.323419 5.521530 5.573067 38 H 3.982394 2.865928 4.858596 5.029571 4.178411 39 H 3.355177 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348570 4.590949 7.110556 3.981107 5.089841 43 H 7.567558 8.279109 2.219712 8.922198 9.548591 44 H 5.484112 4.605302 7.995038 5.958813 5.139713 45 H 9.245922 9.484268 2.740926 10.618174 10.833798 46 H 7.275076 6.488351 2.666107 8.525882 7.851141 47 H 11.234544 11.094393 4.655270 12.600883 12.476670 48 H 9.697491 8.689228 4.628206 10.915653 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711885 8.835276 0.000000 24 C 7.860937 2.536322 9.745511 0.000000 25 C 2.089868 7.649840 5.229764 8.000733 0.000000 26 C 8.956980 3.029838 11.059244 1.403627 9.169896 27 C 7.984268 3.768231 9.670134 1.403630 7.769438 28 C 10.004182 4.411477 12.148413 2.425153 10.005297 29 C 9.140240 4.951303 10.892677 2.426029 8.734060 30 C 10.089631 5.212501 12.076073 2.799649 9.809732 31 C 11.325058 6.617339 13.335419 4.228189 10.895703 32 H 4.797980 4.233725 4.857403 5.688928 5.924689 33 H 3.247195 3.775440 6.101288 4.632167 3.889984 34 H 2.645732 4.498241 5.139483 5.982715 4.132621 35 H 6.304930 4.871679 5.719027 4.864286 6.452182 36 H 5.961828 5.803172 4.322742 6.375333 6.415578 37 H 6.876242 4.697690 5.948850 5.370249 7.496905 38 H 3.670964 5.579695 5.075818 5.536915 3.128995 39 H 4.553975 7.206637 3.374994 7.310130 4.102670 40 H 4.638226 8.531015 2.164101 9.965675 5.933364 41 H 5.519534 9.390190 2.146743 9.746184 5.203539 42 H 1.080768 6.923093 4.803463 8.248611 3.149764 43 H 7.584810 1.081203 9.808188 2.945843 8.443515 44 H 3.135220 8.478618 5.778375 8.579195 1.081219 45 H 9.135713 2.738508 11.322701 2.164575 9.573105 46 H 7.326399 4.029116 8.748950 2.148171 7.002383 47 H 10.886926 5.076504 13.148643 3.409850 10.947504 48 H 9.442735 5.892873 11.027649 3.411087 8.807783 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732466 4.912508 6.826579 6.151818 7.009430 34 H 7.025627 6.429347 8.245565 7.742265 8.564315 35 H 6.188034 4.660910 7.125907 5.841560 6.979944 36 H 7.661232 6.340430 8.715631 7.574484 8.680466 37 H 6.510336 5.573546 7.606828 6.817805 7.743590 38 H 6.875141 5.164609 7.722437 6.240715 7.449142 39 H 8.704193 6.881851 9.575603 7.946620 9.241727 40 H 11.150188 10.190976 12.375736 11.515074 12.545962 41 H 11.133131 9.364072 12.047984 10.426529 11.729434 42 H 9.280006 8.532282 10.409120 9.746182 10.623610 43 H 2.927461 4.311193 4.259349 5.312273 5.292580 44 H 9.751035 8.197551 10.478154 9.043702 10.156636 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324355 3.300743 0.000000 34 H 9.927296 2.577937 1.778456 0.000000 35 H 8.219180 3.061659 4.289985 4.727911 0.000000 36 H 9.955370 2.501114 4.743218 4.519874 1.775655 37 H 9.049421 2.483799 4.906073 4.855776 1.774296 38 H 8.614390 4.033245 2.566965 3.473980 3.487209 39 H 10.381480 4.310806 4.507701 4.621129 3.491353 40 H 13.895620 4.521079 6.125970 4.662372 6.452088 41 H 12.859538 5.808994 6.569865 6.159169 5.525965 42 H 11.906848 4.727128 3.640901 2.544183 6.712117 43 H 6.626589 5.172265 4.590856 5.263718 5.934403 44 H 11.148298 6.857772 4.779965 5.184239 7.047460 45 H 4.583062 6.842585 5.943778 7.048327 6.647932 46 H 4.597579 5.563232 4.414588 5.917223 3.817501 47 H 2.673750 8.957179 7.721322 9.091394 8.142051 48 H 2.673390 8.041716 6.638657 8.268510 6.066435 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822041 0.000000 39 H 3.134732 4.672884 2.394302 0.000000 40 H 4.960380 6.180204 6.006813 4.954214 0.000000 41 H 4.505679 6.274820 4.731284 2.501031 4.303223 42 H 6.195791 7.016214 4.496614 5.224560 4.234948 43 H 6.849168 5.674825 6.556661 8.261319 9.376367 44 H 7.091784 8.242648 3.647720 4.459270 6.724876 45 H 7.970260 6.712415 7.409656 9.223316 11.207302 46 H 5.513770 4.974118 4.243895 5.854392 9.416678 47 H 9.700537 8.515487 8.757884 10.637965 13.290577 48 H 7.821967 7.237304 6.325818 7.910765 11.840353 41 42 43 44 45 41 H 0.000000 42 H 5.989432 0.000000 43 H 10.433080 7.587729 0.000000 44 H 5.408646 4.166922 9.274813 0.000000 45 H 11.589750 9.338264 2.281050 10.236609 0.000000 46 H 8.334830 7.937018 4.777705 7.401976 4.298911 47 H 13.105119 11.247280 4.716003 11.429523 2.459395 48 H 10.352026 10.137735 6.332128 8.997129 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354253847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811684012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2806 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 264 162. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001131 -0.000001796 -0.000001726 2 9 0.000000744 -0.000001236 0.000000984 3 9 -0.000000781 0.000000853 0.000002716 4 8 -0.000000468 0.000000688 0.000000301 5 7 0.000000307 -0.000000783 0.000002448 6 7 0.000000268 -0.000000041 -0.000001353 7 7 -0.000000134 0.000000183 0.000002633 8 7 0.000000447 -0.000000307 0.000003890 9 7 -0.000000881 0.000001254 -0.000003444 10 6 0.000000041 -0.000000202 0.000000904 11 6 0.000000110 0.000000109 -0.000000661 12 6 0.000000691 -0.000000634 0.000001207 13 6 -0.000000188 0.000000347 0.000000784 14 6 -0.000000368 0.000000350 -0.000001306 15 6 0.000000469 -0.000000709 -0.000000738 16 6 0.000000106 -0.000000467 0.000001739 17 6 -0.000000857 0.000001105 0.000001459 18 6 0.000000227 -0.000000882 -0.000001997 19 6 0.000000122 -0.000000184 0.000001912 20 6 -0.000001181 0.000001292 0.000002101 21 6 0.000000860 -0.000001049 0.000003125 22 6 0.000001247 -0.000001551 -0.000001752 23 6 -0.000000243 0.000000797 0.000002060 24 6 0.000000404 -0.000000248 -0.000002193 25 6 -0.000000654 0.000000330 0.000003991 26 6 0.000000887 -0.000000724 -0.000002846 27 6 -0.000000393 0.000000723 -0.000002247 28 6 0.000000162 -0.000000420 -0.000003111 29 6 -0.000000519 0.000000934 -0.000002038 30 6 -0.000000211 0.000000601 -0.000003055 31 6 -0.000000853 0.000000828 -0.000003010 32 1 0.000000590 -0.000000726 -0.000000552 33 1 0.000000525 -0.000000768 0.000000929 34 1 0.000000873 -0.000001459 0.000001058 35 1 -0.000000709 0.000001129 -0.000001325 36 1 -0.000000575 0.000000849 -0.000000883 37 1 -0.000000242 0.000000400 -0.000002100 38 1 -0.000000637 0.000000900 0.000001346 39 1 -0.000001132 0.000001610 0.000001413 40 1 0.000000465 -0.000000704 0.000002051 41 1 -0.000001491 0.000002011 0.000002293 42 1 0.000000953 -0.000001440 0.000003138 43 1 0.000001640 -0.000002071 -0.000002260 44 1 -0.000000564 0.000000690 0.000004263 45 1 0.000001054 -0.000001471 -0.000003037 46 1 -0.000000621 0.000000954 -0.000001460 47 1 0.000000587 -0.000000748 -0.000003594 48 1 -0.000001208 0.000001684 -0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004263 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000075 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 3.09D-11 DEPred=-4.00D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.68909718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57360 0.42640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.955469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632368 2.627218 2 9 0 -3.562716 -1.019394 1.751026 3 9 0 -6.953506 -0.906463 -1.481392 4 8 0 -0.769919 0.276134 -1.203118 5 7 0 -2.139457 1.986225 0.764321 6 7 0 1.556497 -1.068164 0.257566 7 7 0 -1.855724 2.696816 -0.348934 8 7 0 -3.727026 3.486205 0.631614 9 7 0 8.614131 0.926841 -1.746307 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582247 0.305327 12 6 0 -1.382475 0.793795 1.068549 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536014 -0.888553 15 6 0 0.489481 -1.405529 0.914392 16 6 0 -3.934363 -0.804114 0.467461 17 6 0 -3.417753 -0.207617 -1.772131 18 6 0 2.656133 -0.963915 1.077844 19 6 0 -5.274464 -0.974718 0.158351 20 6 0 -4.752258 -0.367602 -2.134345 21 6 0 -3.261647 2.458892 1.325460 22 6 0 2.412124 -1.233181 2.402277 23 6 0 -5.660248 -0.748766 -1.156408 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836590 3.584768 -0.383129 26 6 0 5.139769 -0.644747 1.221759 27 6 0 3.983331 -0.109723 -0.833260 28 6 0 6.342745 -0.258777 0.652453 29 6 0 5.180910 0.277406 -1.414440 30 6 0 6.368265 0.205823 -0.671543 31 6 0 7.606040 0.603031 -1.263880 32 1 0 -1.530800 -2.008693 1.069480 33 1 0 -0.332061 1.063933 1.199495 34 1 0 -1.766364 0.383441 2.001127 35 1 0 -0.133946 -2.135053 -1.652024 36 1 0 -1.794043 -2.674794 -1.326891 37 1 0 -0.424287 -3.510971 -0.570045 38 1 0 -0.985780 1.225718 -1.277560 39 1 0 -2.686395 0.084273 -2.517595 40 1 0 -5.988678 -1.270788 0.917950 41 1 0 -5.088637 -0.201820 -3.152058 42 1 0 -3.687845 2.036030 2.224127 43 1 0 3.095439 -1.208802 3.239825 44 1 0 -2.900931 4.328221 -1.165543 45 1 0 5.137315 -1.016724 2.241295 46 1 0 3.057959 -0.056551 -1.396697 47 1 0 7.264296 -0.319334 1.222360 48 1 0 5.204645 0.636828 -2.438262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545417 4.266741 6.301803 0.000000 5 N 4.998341 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058259 4.821428 7 N 5.869593 4.597159 6.344561 2.787168 1.350844 8 N 7.094656 4.645482 5.845554 4.734478 2.188133 9 N 9.345173 12.817752 15.677451 9.422253 11.093475 10 C 3.815707 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593710 2.916656 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109469 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982939 4.293930 16 C 5.235165 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255425 9.944755 4.298645 5.639088 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557356 21 C 5.884149 3.517133 5.730083 4.167355 1.340747 22 C 1.712500 6.014030 10.144193 5.040070 5.810712 23 C 7.506173 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624115 11.079010 5.079911 6.604502 25 C 7.016481 5.126421 6.190827 3.986298 2.087577 26 C 4.702662 8.726610 12.394466 6.453872 7.753605 27 C 4.966884 8.028005 10.984956 4.783206 6.665867 28 C 6.077045 9.995177 13.481954 7.370160 8.774981 29 C 6.285576 9.388976 12.192214 5.954581 7.826547 30 C 6.759459 10.295357 13.392632 7.158295 8.809816 31 C 8.183990 11.681739 14.639203 8.382556 10.049952 32 H 2.797388 2.360487 6.093241 3.311205 4.052525 33 H 3.241225 3.883499 7.410340 2.566105 2.075254 34 H 3.293693 2.292897 6.379516 3.357321 2.058593 35 H 4.400845 4.958015 6.931446 2.533732 5.181287 36 H 4.822374 3.916903 5.456273 3.126039 5.120310 37 H 3.893463 4.630881 7.088350 3.855179 5.911133 38 H 5.144988 4.566559 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832432 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781116 3.094366 5.749233 4.832964 2.128620 43 H 2.449356 6.825205 11.106871 6.073366 6.613657 44 H 7.958089 6.127097 6.627597 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959230 8.009405 46 H 4.893489 7.393819 10.047833 3.847181 5.987993 47 H 6.780615 10.862494 14.484505 8.413450 9.693089 48 H 7.109493 9.856969 12.293005 6.111555 8.124854 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985543 2.255300 0.000000 9 N 7.603008 10.709964 12.826106 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572413 2.419651 3.596791 10.386204 1.549796 13 C 4.631538 3.311427 4.126004 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152559 4.298461 12.859303 2.570148 17 C 5.440898 3.591818 4.417914 12.085275 2.544956 18 C 1.375836 5.982768 7.794063 6.859192 4.382545 19 C 6.832321 5.042349 4.745354 14.146968 3.860726 20 C 6.783246 4.579111 4.853191 13.434527 3.840059 21 C 6.065891 2.199277 1.324150 12.361918 3.507353 22 C 2.314976 6.420948 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986917 14.384489 4.326827 24 C 2.449016 6.709745 8.678904 5.391732 5.485050 25 C 6.431134 1.323528 1.353623 11.833927 4.039404 26 C 3.734807 7.910123 9.799648 4.832235 6.781904 27 C 2.828079 6.496599 8.632853 4.832435 5.530945 28 C 4.870237 8.772298 10.743632 3.509834 7.876984 29 C 4.212189 7.516853 9.686799 3.509829 6.824560 30 C 5.063535 8.599019 10.694579 2.592084 7.898125 31 C 6.457914 9.733758 11.846687 1.163544 9.214379 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999953 2.717626 4.209000 9.419708 2.165626 34 H 4.023502 3.298860 3.917513 11.049580 2.202773 35 H 2.764487 5.292403 7.051509 9.268923 2.819166 36 H 4.039540 5.460256 6.747598 11.021695 2.763188 37 H 3.252039 6.374521 7.830232 10.137592 3.497063 38 H 3.752556 1.945065 4.033507 9.615993 1.929756 39 H 5.199208 3.495496 4.751166 11.358111 2.709281 40 H 7.576730 5.867553 5.275039 15.005661 4.724237 41 H 7.518903 5.168299 5.456343 13.820848 4.711611 42 H 6.403633 3.227065 2.154215 12.974330 3.908379 43 H 3.358867 7.255830 8.682850 7.738117 5.766218 44 H 7.142470 2.102567 2.149697 12.020953 4.873413 45 H 4.093908 8.330802 10.071941 5.636192 7.082134 46 H 2.452414 5.729147 7.918409 5.653347 4.739139 47 H 5.836997 9.733494 11.646471 3.491130 8.862298 48 H 4.845974 7.645761 9.864981 3.491060 7.149321 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827328 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404541 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740911 4.791953 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402193 5.991629 5.401267 22 C 3.912913 4.504047 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183264 6.522171 24 C 4.924596 5.528351 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006575 6.469776 6.135909 26 C 6.154005 6.680758 8.288422 6.583144 4.722122 27 C 5.200804 5.764121 6.971624 5.365785 4.115870 28 C 7.344291 7.807692 9.382832 7.655804 5.970289 29 C 6.562422 7.036328 8.237089 6.632496 5.501385 30 C 7.522430 7.965400 9.363140 7.679904 6.298551 31 C 8.895587 9.288165 10.656925 8.982966 7.708735 32 H 1.094772 2.806411 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164019 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862384 3.711729 6.238515 5.568643 43 H 4.949647 5.364377 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798623 7.183240 6.978317 45 H 6.339662 6.867385 8.570084 6.883496 4.849144 46 H 4.547179 5.149561 6.111820 4.615961 3.709171 47 H 8.285590 8.719481 10.374908 8.627784 6.868244 48 H 7.027730 7.464081 8.476811 6.967870 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090197 6.840837 4.147681 4.709697 22 C 6.648723 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709851 1.467735 9.232575 9.085672 25 C 4.603357 4.080351 7.279765 5.198591 4.728401 26 C 9.106823 9.076653 2.508191 10.473583 10.449518 27 C 8.053814 7.461038 2.478592 9.350843 8.835714 28 C 10.293229 10.057263 3.777470 11.649732 11.440157 29 C 9.370136 8.619756 3.758572 10.646893 9.980087 30 C 10.414482 9.856387 4.267149 11.731817 11.230968 31 C 11.754084 11.065237 5.695662 13.054479 12.426881 32 H 2.755096 3.857359 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909061 4.160999 4.714478 4.188936 5.155750 35 H 4.550471 3.809569 4.075327 5.572141 4.968432 36 H 3.361564 2.986910 5.339843 4.148437 3.837467 37 H 4.552375 4.617141 4.323427 5.521535 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355177 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590968 7.110534 3.981130 5.089863 43 H 7.567555 8.279115 2.219712 8.922194 9.548595 44 H 5.484117 4.605310 7.995027 5.958819 5.139722 45 H 9.245920 9.484273 2.740925 10.618171 10.833801 46 H 7.275060 6.488344 2.666107 8.525871 7.851138 47 H 11.234538 11.094396 4.655269 12.600879 12.476673 48 H 9.697474 8.689221 4.628207 10.915640 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711902 8.835275 0.000000 24 C 7.860903 2.536322 9.745509 0.000000 25 C 2.089868 7.649845 5.229772 8.000704 0.000000 26 C 8.956959 3.029838 11.059243 1.403627 9.169884 27 C 7.984207 3.768229 9.670129 1.403630 7.769376 28 C 10.004150 4.411477 12.148412 2.425153 10.005272 29 C 9.140170 4.951301 10.892673 2.426029 8.733989 30 C 10.089576 5.212500 12.076069 2.799649 9.809679 31 C 11.324996 6.617337 13.335415 4.228188 10.895642 32 H 4.797987 4.233724 4.857400 5.688929 5.924692 33 H 3.247191 3.775443 6.101289 4.632137 3.889984 34 H 2.645731 4.498239 5.139479 5.982691 4.132621 35 H 6.304939 4.871674 5.719042 4.864291 6.452188 36 H 5.961842 5.803170 4.322753 6.375339 6.415583 37 H 6.876250 4.697686 5.948855 5.370266 7.496910 38 H 3.670968 5.579708 5.075817 5.536906 3.128997 39 H 4.553988 7.206644 3.374994 7.310132 4.102679 40 H 4.638241 8.531009 2.164101 9.965668 5.933371 41 H 5.519551 9.390195 2.146743 9.746188 5.203550 42 H 1.080768 6.923085 4.803486 8.248576 3.149764 43 H 7.584808 1.081203 9.808188 2.945842 8.443523 44 H 3.135220 8.478626 5.778383 8.579168 1.081219 45 H 9.135712 2.738510 11.322701 2.164574 9.573114 46 H 7.326323 4.029115 8.748945 2.148171 7.002302 47 H 10.886903 5.076504 13.148642 3.409850 10.947489 48 H 9.442649 5.892871 11.027644 3.411086 8.807689 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732452 4.912450 6.826555 6.151759 7.009387 34 H 7.025614 6.429304 8.245545 7.742220 8.564281 35 H 6.188029 4.660934 7.125908 5.841584 6.979956 36 H 7.661230 6.340449 8.715633 7.574504 8.680478 37 H 6.510339 5.573586 7.606839 6.817848 7.743618 38 H 6.875142 5.164578 7.722432 6.240681 7.449121 39 H 8.704198 6.881849 9.575607 7.946618 9.241728 40 H 11.150182 10.190965 12.375728 11.515062 12.545952 41 H 11.133137 9.364075 12.047989 10.426532 11.729438 42 H 9.279982 8.532222 10.409084 9.746115 10.623555 43 H 2.927462 4.311190 4.259348 5.312269 5.292576 44 H 9.751024 8.197488 10.478130 9.043628 10.156584 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324308 3.300744 0.000000 34 H 9.927258 2.577938 1.778457 0.000000 35 H 8.219194 3.061658 4.289979 4.727908 0.000000 36 H 9.955383 2.501116 4.743215 4.519875 1.775655 37 H 9.049452 2.483797 4.906069 4.855773 1.774296 38 H 8.614366 4.033245 2.566968 3.473979 3.487209 39 H 10.381480 4.310802 4.507702 4.621126 3.491362 40 H 13.895609 4.521077 6.125969 4.662368 6.452101 41 H 12.859542 5.808991 6.569867 6.159167 5.525980 42 H 11.906785 4.727139 3.640897 2.544183 6.712130 43 H 6.626585 5.172264 4.590864 5.263719 5.934396 44 H 11.148236 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842581 5.943783 7.048328 6.647916 46 H 4.597579 5.563236 4.414514 5.917170 3.817541 47 H 2.673750 8.957177 7.721308 9.091380 8.142046 48 H 2.673390 8.041720 6.638585 8.268455 6.066469 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822040 0.000000 39 H 3.134727 4.672885 2.394301 0.000000 40 H 4.960394 6.180209 6.006813 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496618 5.224576 4.234971 43 H 6.849165 5.674818 6.556676 8.261328 9.376360 44 H 7.091787 8.242652 3.647722 4.459279 6.724881 45 H 7.970249 6.712400 7.409668 9.223322 11.207297 46 H 5.513800 4.974174 4.243846 5.854387 9.416666 47 H 9.700535 8.515490 8.757884 10.637970 13.290570 48 H 7.821995 7.237358 6.325771 7.910760 11.840340 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433086 7.587722 0.000000 44 H 5.408656 4.166922 9.274824 0.000000 45 H 11.589755 9.338258 2.281056 10.236620 0.000000 46 H 8.334832 7.936948 4.777701 7.401894 4.298911 47 H 13.105125 11.247252 4.716004 11.429510 2.459396 48 H 10.352028 10.137654 6.332123 8.997031 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356065804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813496550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3033 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2568 213. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001238 -0.000001731 -0.000001449 2 9 0.000000848 -0.000001234 0.000001081 3 9 -0.000000651 0.000000877 0.000002728 4 8 -0.000000556 0.000000750 0.000000541 5 7 0.000000381 -0.000000554 0.000002320 6 7 0.000000141 -0.000000181 -0.000001380 7 7 -0.000000199 0.000000229 0.000002705 8 7 0.000000227 -0.000000458 0.000004056 9 7 -0.000000895 0.000001217 -0.000003410 10 6 0.000000017 0.000000026 0.000000631 11 6 0.000000198 -0.000000220 -0.000000609 12 6 0.000000544 -0.000000720 0.000001220 13 6 -0.000000147 0.000000275 0.000001107 14 6 -0.000000376 0.000000544 -0.000001268 15 6 0.000000460 -0.000000614 -0.000001114 16 6 0.000000183 -0.000000392 0.000001417 17 6 -0.000000874 0.000001127 0.000001436 18 6 0.000000547 -0.000000683 -0.000001913 19 6 0.000000063 -0.000000192 0.000001854 20 6 -0.000001025 0.000001328 0.000002069 21 6 0.000000609 -0.000000958 0.000003214 22 6 0.000001173 -0.000001577 -0.000001919 23 6 -0.000000502 0.000000697 0.000002174 24 6 0.000000277 -0.000000282 -0.000002213 25 6 -0.000000192 0.000000193 0.000003775 26 6 0.000000531 -0.000000754 -0.000002843 27 6 -0.000000425 0.000000563 -0.000001893 28 6 0.000000279 -0.000000440 -0.000002931 29 6 -0.000000843 0.000000970 -0.000002324 30 6 -0.000000403 0.000000482 -0.000002829 31 6 -0.000000255 0.000001038 -0.000003331 32 1 0.000000544 -0.000000739 -0.000000574 33 1 0.000000550 -0.000000815 0.000000893 34 1 0.000000938 -0.000001375 0.000001119 35 1 -0.000000744 0.000001085 -0.000001322 36 1 -0.000000590 0.000000841 -0.000000897 37 1 -0.000000222 0.000000369 -0.000002101 38 1 -0.000000619 0.000000828 0.000001317 39 1 -0.000001174 0.000001626 0.000001370 40 1 0.000000469 -0.000000704 0.000002027 41 1 -0.000001475 0.000002013 0.000002315 42 1 0.000001009 -0.000001538 0.000003137 43 1 0.000001573 -0.000002115 -0.000002239 44 1 -0.000000599 0.000000725 0.000004268 45 1 0.000001091 -0.000001415 -0.000003082 46 1 -0.000000624 0.000000940 -0.000001464 47 1 0.000000635 -0.000000714 -0.000003616 48 1 -0.000001130 0.000001663 -0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000038 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -8.64D-12 DEPred=-1.96D-11 R= 4.42D-01 Trust test= 4.42D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.20932308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 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2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 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D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.317783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632327 2.627224 2 9 0 -3.562724 -1.019421 1.751013 3 9 0 -6.953491 -0.906479 -1.481428 4 8 0 -0.769916 0.276168 -1.203093 5 7 0 -2.139486 1.986225 0.764352 6 7 0 1.556505 -1.068156 0.257566 7 7 0 -1.855747 2.696833 -0.348891 8 7 0 -3.727077 3.486182 0.631638 9 7 0 8.614153 0.926765 -1.746339 10 6 0 -1.497962 -0.215942 -0.101451 11 6 0 -0.872964 -1.582232 0.305329 12 6 0 -1.382495 0.793799 1.068573 13 6 0 -2.971771 -0.418653 -0.466350 14 6 0 -0.802230 -2.535987 -0.888560 15 6 0 0.489487 -1.405509 0.914394 16 6 0 -3.934364 -0.804127 0.467448 17 6 0 -3.417742 -0.207595 -1.772132 18 6 0 2.656140 -0.963898 1.077844 19 6 0 -5.274461 -0.974741 0.158326 20 6 0 -4.752244 -0.367588 -2.134357 21 6 0 -3.261692 2.458868 1.325479 22 6 0 2.412128 -1.233146 2.402280 23 6 0 -5.660237 -0.748773 -1.156432 24 6 0 3.943321 -0.572075 0.491426 25 6 0 -2.836626 3.584771 -0.383091 26 6 0 5.139772 -0.644703 1.221769 27 6 0 3.983350 -0.109784 -0.833286 28 6 0 6.342751 -0.258752 0.652456 29 6 0 5.180933 0.277325 -1.414474 30 6 0 6.368281 0.205785 -0.671562 31 6 0 7.606060 0.602972 -1.263906 32 1 0 -1.530791 -2.008688 1.069478 33 1 0 -0.332085 1.063945 1.199530 34 1 0 -1.766388 0.383433 2.001145 35 1 0 -0.133942 -2.135013 -1.652031 36 1 0 -1.794031 -2.674773 -1.326896 37 1 0 -0.424265 -3.510943 -0.570062 38 1 0 -0.985784 1.225751 -1.277527 39 1 0 -2.686382 0.084312 -2.517587 40 1 0 -5.988678 -1.270827 0.917915 41 1 0 -5.088617 -0.201794 -3.152070 42 1 0 -3.687898 2.035989 2.224135 43 1 0 3.095440 -1.208762 3.239829 44 1 0 -2.900966 4.328232 -1.165497 45 1 0 5.137312 -1.016628 2.241323 46 1 0 3.057983 -0.056645 -1.396734 47 1 0 7.264297 -0.319275 1.222375 48 1 0 5.204675 0.636698 -2.438312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771411 4.686014 0.000000 4 O 4.545397 4.266740 6.301803 0.000000 5 N 4.998320 3.468864 6.048629 2.944632 0.000000 6 N 2.562168 5.332848 8.687363 3.058262 4.821455 7 N 5.869567 4.597163 6.344564 2.787170 1.350844 8 N 7.094637 4.645478 5.845534 4.734472 2.188133 9 N 9.345176 12.817779 15.677452 9.422269 11.093547 10 C 3.815695 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373536 2.395747 3.814271 12 C 3.593690 2.916657 6.358416 2.409079 1.444807 13 C 4.998472 2.372097 4.137929 2.423578 2.826794 14 C 3.952765 4.109458 6.390994 2.829874 4.997077 15 C 1.749151 4.155648 7.834980 2.982932 4.293934 16 C 5.235167 1.353516 3.594958 3.737843 3.331037 17 C 6.233375 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255439 9.944757 4.298639 5.639108 19 C 6.554960 2.338523 2.347892 4.869205 4.354613 20 C 7.394579 4.115330 2.358433 4.140122 4.557352 21 C 5.884134 3.517129 5.730067 4.167350 1.340747 22 C 1.712500 6.014040 10.144196 5.040054 5.810710 23 C 7.506175 3.595282 1.342758 4.996791 4.854412 24 C 3.975697 7.624132 11.079011 5.079912 6.604538 25 C 7.016457 5.126422 6.190819 3.986295 2.087576 26 C 4.702662 8.726623 12.394467 6.453864 7.753619 27 C 4.966885 8.028030 10.984958 4.783226 6.665945 28 C 6.077046 9.995193 13.481953 7.370158 8.775009 29 C 6.285578 9.389003 12.192215 5.954602 7.826630 30 C 6.759461 10.295380 13.392633 7.158305 8.809876 31 C 8.183993 11.681765 14.639203 8.382569 10.050019 32 H 2.797392 2.360486 6.093247 3.311205 4.052524 33 H 3.241196 3.883500 7.410339 2.566104 2.075254 34 H 3.293680 2.292900 6.379517 3.357321 2.058593 35 H 4.400856 4.958004 6.931425 2.533733 5.181285 36 H 4.822383 3.916885 5.456260 3.126050 5.120308 37 H 3.893483 4.630874 7.088344 3.855179 5.911133 38 H 5.144964 4.566560 6.340466 0.976652 2.465485 39 H 6.427107 4.495236 4.501501 2.331855 3.832427 40 H 6.973157 2.577306 2.611602 5.841861 5.044626 41 H 8.347282 5.199720 2.601035 4.762157 5.368721 42 H 5.781105 3.094356 5.749209 4.832957 2.128620 43 H 2.449355 6.825216 11.106875 6.073348 6.613652 44 H 7.958064 6.127099 6.627591 4.578429 3.128764 45 H 4.435178 8.713842 12.651424 6.959214 8.009392 46 H 4.893491 7.393850 10.047836 3.847216 5.988096 47 H 6.780615 10.862507 14.484504 8.413443 9.693103 48 H 7.109495 9.857000 12.293007 6.111586 8.124960 6 7 8 9 10 6 N 0.000000 7 N 5.117265 0.000000 8 N 6.985568 2.255301 0.000000 9 N 7.603008 10.710034 12.826198 0.000000 10 C 3.191384 2.945080 4.383160 10.308555 0.000000 11 C 2.483722 4.438949 5.825913 10.025457 1.556548 12 C 3.572440 2.419651 3.596791 10.386259 1.549796 13 C 4.631543 3.311429 4.125991 11.733804 1.531782 14 C 3.005289 5.365030 6.865293 10.069494 2.546800 15 C 1.297597 4.891342 6.464364 8.861670 2.529222 16 C 5.501218 4.152563 4.298451 12.859320 2.570148 17 C 5.440898 3.591817 4.417894 12.085278 2.544956 18 C 1.375836 5.982780 7.794086 6.859194 4.382550 19 C 6.832325 5.042353 4.745340 14.146981 3.860725 20 C 6.783245 4.579111 4.853168 13.434526 3.840059 21 C 6.065918 2.199278 1.324149 12.362003 3.507347 22 C 2.314975 6.420937 7.943366 7.767971 4.753123 23 C 7.360894 5.196005 4.986898 14.384493 4.326827 24 C 2.449015 6.709775 8.678946 5.391733 5.485061 25 C 6.431156 1.323528 1.353623 11.834010 4.039401 26 C 3.734809 7.910128 9.799667 4.832236 6.781907 27 C 2.828075 6.496676 8.632940 4.832436 5.530970 28 C 4.870239 8.772318 10.743668 3.509834 7.876992 29 C 4.212186 7.516938 9.686897 3.509830 6.824586 30 C 5.063535 8.599074 10.694652 2.592084 7.898143 31 C 6.457914 9.733823 11.846771 1.163544 9.214399 32 H 3.327942 4.925373 5.933715 10.930032 2.141516 33 H 2.999988 2.717623 4.209002 9.419774 2.165626 34 H 4.023530 3.298860 3.917513 11.049637 2.202774 35 H 2.764481 5.292403 7.051496 9.268902 2.819164 36 H 4.039534 5.460262 6.747584 11.021675 2.763190 37 H 3.252019 6.374523 7.830224 10.137548 3.497063 38 H 3.752566 1.945067 4.033503 9.616026 1.929756 39 H 5.199207 3.495493 4.751146 11.358109 2.709282 40 H 7.576735 5.867558 5.275029 15.005677 4.724237 41 H 7.518899 5.168298 5.456318 13.820840 4.711611 42 H 6.403660 3.227065 2.154215 12.974417 3.908370 43 H 3.358867 7.255815 8.682851 7.738123 5.766212 44 H 7.142490 2.102567 2.149697 12.021037 4.873411 45 H 4.093913 8.330779 10.071930 5.636192 7.082129 46 H 2.452407 5.729255 7.918520 5.653348 4.739174 47 H 5.837000 9.733499 11.646492 3.491131 8.862301 48 H 4.845970 7.645875 9.865107 3.491061 7.149354 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905708 3.060763 0.000000 15 C 1.502818 2.892238 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827317 4.486856 17 C 3.561091 3.635193 1.395888 3.611511 4.890691 18 C 3.665200 4.404561 5.861332 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851217 5.829262 20 C 4.740912 4.791951 2.440275 4.675102 6.152065 21 C 4.803875 2.523854 3.402181 5.991619 5.401273 22 C 3.912913 4.504047 6.154576 4.781121 2.437224 23 C 5.074385 5.062535 2.795182 5.183254 6.522172 24 C 4.924596 5.528383 6.982791 5.318042 3.578056 25 C 5.570261 3.465740 4.006570 6.469771 6.135909 26 C 6.154008 6.680772 8.288424 6.583147 4.722124 27 C 5.200801 5.764184 6.971639 5.365752 4.115868 28 C 7.344293 7.807717 9.382836 7.655801 5.970290 29 C 6.562418 7.036394 8.237105 6.632462 5.501383 30 C 7.522429 7.965448 9.363151 7.679885 6.298551 31 C 8.895586 9.288218 10.656937 8.982944 7.708735 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188158 2.618108 34 H 2.745512 1.088790 2.860913 4.219361 3.077387 35 H 2.164019 4.187901 3.522074 1.090998 2.739959 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733386 38 H 3.225357 2.418295 2.703002 3.786246 3.728870 39 H 3.746293 3.881243 2.131195 3.615208 4.907566 40 H 5.161663 5.049980 3.426969 5.635887 6.479565 41 H 5.624140 5.704417 3.426537 5.380060 7.007161 42 H 4.969626 2.862383 3.711713 6.238502 5.568651 43 H 4.949647 5.364374 7.153397 5.830691 3.498193 44 H 6.419478 4.448488 4.798618 7.183237 6.978317 45 H 6.339668 6.867377 8.570081 6.883515 4.849149 46 H 4.547172 5.149645 6.111841 4.615910 3.709167 47 H 8.285593 8.719495 10.374910 8.627788 6.868246 48 H 7.027724 7.464163 8.476831 6.967824 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620639 6.751771 0.000000 19 C 1.385830 2.786141 7.983737 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440326 4.090180 6.840862 4.147668 4.709678 22 C 6.648728 7.243263 1.373378 8.011600 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709850 1.467735 9.232583 9.085670 25 C 4.603354 4.080340 7.279781 5.198588 4.728389 26 C 9.106830 9.076649 2.508191 10.473589 10.449514 27 C 8.053832 7.461043 2.478592 9.350856 8.835714 28 C 10.293238 10.057260 3.777471 11.649739 11.440153 29 C 9.370154 8.619761 3.758572 10.646906 9.980087 30 C 10.414497 9.856388 4.267150 11.731828 11.230966 31 C 11.754101 11.065240 5.695663 13.054491 12.426880 32 H 2.755099 3.857366 4.315327 3.989274 4.830686 33 H 4.123354 4.468655 3.613371 5.446781 5.718557 34 H 2.909063 4.160999 4.714503 4.188937 5.155749 35 H 4.550456 3.809555 4.075327 5.572123 4.968415 36 H 3.361548 2.986911 5.339840 4.148419 3.837463 37 H 4.552369 4.617140 4.323416 5.521528 5.573070 38 H 3.982395 2.865927 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869952 8.651743 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348575 4.590948 7.110564 3.981110 5.089839 43 H 7.567561 8.279109 2.219712 8.922201 9.548592 44 H 5.484116 4.605300 7.995040 5.958817 5.139712 45 H 9.245923 9.484267 2.740926 10.618175 10.833797 46 H 7.275082 6.488354 2.666107 8.525886 7.851142 47 H 11.234545 11.094391 4.655270 12.600884 12.476668 48 H 9.697497 8.689229 4.628207 10.915656 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854393 0.000000 23 C 4.711886 8.835277 0.000000 24 C 7.860946 2.536322 9.745511 0.000000 25 C 2.089868 7.649839 5.229765 8.000739 0.000000 26 C 8.956981 3.029837 11.059243 1.403627 9.169893 27 C 7.984289 3.768232 9.670135 1.403630 7.769458 28 C 10.004187 4.411477 12.148413 2.425153 10.005298 29 C 9.140262 4.951304 10.892678 2.426029 8.734082 30 C 10.089645 5.212502 12.076072 2.799650 9.809743 31 C 11.325074 6.617340 13.335419 4.228189 10.895717 32 H 4.797981 4.233726 4.857406 5.688928 5.924690 33 H 3.247194 3.775439 6.101288 4.632178 3.889984 34 H 2.645731 4.498247 5.139480 5.982727 4.132621 35 H 6.304929 4.871680 5.719023 4.864283 6.452181 36 H 5.961828 5.803172 4.322740 6.375331 6.415579 37 H 6.876243 4.697690 5.948850 5.370243 7.496906 38 H 3.670964 5.579691 5.075818 5.536916 3.128995 39 H 4.553972 7.206635 3.374994 7.310128 4.102665 40 H 4.638231 8.531019 2.164101 9.965678 5.933370 41 H 5.519531 9.390190 2.146743 9.746182 5.203536 42 H 1.080768 6.923098 4.803463 8.248622 3.149764 43 H 7.584813 1.081203 9.808191 2.945844 8.443513 44 H 3.135220 8.478616 5.778377 8.579200 1.081219 45 H 9.135706 2.738506 11.322701 2.164575 9.573093 46 H 7.326428 4.029118 8.748952 2.148171 7.002414 47 H 10.886926 5.076503 13.148642 3.409850 10.947499 48 H 9.442765 5.892875 11.027650 3.411087 8.807814 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451727 2.451522 1.428540 32 H 6.810290 6.134501 8.076438 7.512863 8.386325 33 H 5.732468 4.912531 6.826585 6.151841 7.009446 34 H 7.025633 6.429366 8.245574 7.742284 8.564330 35 H 6.188037 4.660900 7.125908 5.841550 6.979939 36 H 7.661233 6.340422 8.715631 7.574475 8.680462 37 H 6.510337 5.573530 7.606826 6.817789 7.743581 38 H 6.875137 5.164619 7.722435 6.240725 7.449147 39 H 8.704190 6.881851 9.575600 7.946619 9.241725 40 H 11.150190 10.190979 12.375738 11.515077 12.545965 41 H 11.133129 9.364070 12.047981 10.426526 11.729430 42 H 9.280010 8.532303 10.409127 9.746205 10.623626 43 H 2.927460 4.311196 4.259348 5.312275 5.292581 44 H 9.751030 8.197570 10.478153 9.043723 10.156647 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324372 3.300740 0.000000 34 H 9.927312 2.577936 1.778456 0.000000 35 H 8.219175 3.061659 4.289988 4.727911 0.000000 36 H 9.955365 2.501114 4.743219 4.519872 1.775655 37 H 9.049411 2.483799 4.906073 4.855776 1.774296 38 H 8.614396 4.033245 2.566966 3.473979 3.487209 39 H 10.381478 4.310809 4.507700 4.621126 3.491353 40 H 13.895624 4.521080 6.125970 4.662370 6.452083 41 H 12.859534 5.808998 6.569864 6.159166 5.525963 42 H 11.906865 4.727129 3.640901 2.544183 6.712117 43 H 6.626591 5.172265 4.590855 5.263724 5.934404 44 H 11.148311 6.857773 4.779966 5.184239 7.047459 45 H 4.583062 6.842587 5.943772 7.048328 6.647940 46 H 4.597580 5.563230 4.414621 5.917246 3.817483 47 H 2.673750 8.957180 7.721324 9.091400 8.142055 48 H 2.673391 8.041714 6.638686 8.268533 6.066420 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822041 0.000000 39 H 3.134738 4.672888 2.394300 0.000000 40 H 4.960373 6.180201 6.006814 4.954214 0.000000 41 H 4.505683 6.274824 4.731283 2.501031 4.303222 42 H 6.195790 7.016215 4.496614 5.224558 4.234953 43 H 6.849168 5.674825 6.556657 8.261317 9.376371 44 H 7.091786 8.242648 3.647720 4.459266 6.724881 45 H 7.970266 6.712423 7.409647 9.223312 11.207304 46 H 5.513757 4.974094 4.243913 5.854393 9.416683 47 H 9.700539 8.515489 8.757879 10.637961 13.290579 48 H 7.821955 7.237282 6.325834 7.910765 11.840357 41 42 43 44 45 41 H 0.000000 42 H 5.989429 0.000000 43 H 10.433080 7.587735 0.000000 44 H 5.408643 4.166922 9.274810 0.000000 45 H 11.589748 9.338259 2.281045 10.236595 0.000000 46 H 8.334828 7.937047 4.777708 7.402006 4.298911 47 H 13.105116 11.247282 4.716002 11.429516 2.459395 48 H 10.352022 10.137764 6.332131 8.997161 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1350513796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0807944139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3369 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2811 2472. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001156 -0.000001786 -0.000001655 2 9 0.000000753 -0.000001209 0.000000917 3 9 -0.000000793 0.000000853 0.000002714 4 8 -0.000000550 0.000000715 0.000000365 5 7 0.000000362 -0.000000751 0.000002424 6 7 0.000000274 -0.000000051 -0.000001388 7 7 -0.000000183 0.000000156 0.000002659 8 7 0.000000462 -0.000000310 0.000003856 9 7 -0.000000836 0.000001268 -0.000003451 10 6 0.000000049 -0.000000165 0.000000805 11 6 0.000000134 0.000000060 -0.000000597 12 6 0.000000608 -0.000000648 0.000001201 13 6 -0.000000237 0.000000323 0.000000882 14 6 -0.000000368 0.000000393 -0.000001313 15 6 0.000000486 -0.000000698 -0.000000811 16 6 0.000000194 -0.000000453 0.000001703 17 6 -0.000000849 0.000001095 0.000001498 18 6 0.000000240 -0.000000865 -0.000001952 19 6 0.000000146 -0.000000181 0.000001928 20 6 -0.000001112 0.000001310 0.000002076 21 6 0.000000800 -0.000001018 0.000003159 22 6 0.000001246 -0.000001546 -0.000001806 23 6 -0.000000319 0.000000778 0.000002081 24 6 0.000000328 -0.000000258 -0.000002201 25 6 -0.000000607 0.000000311 0.000003986 26 6 0.000000891 -0.000000734 -0.000002841 27 6 -0.000000358 0.000000713 -0.000002200 28 6 0.000000229 -0.000000352 -0.000003268 29 6 -0.000000428 0.000000956 -0.000002032 30 6 -0.000000220 0.000000581 -0.000002987 31 6 -0.000000987 0.000000783 -0.000002970 32 1 0.000000576 -0.000000730 -0.000000572 33 1 0.000000539 -0.000000762 0.000000921 34 1 0.000000899 -0.000001441 0.000001072 35 1 -0.000000715 0.000001116 -0.000001321 36 1 -0.000000584 0.000000849 -0.000000892 37 1 -0.000000235 0.000000375 -0.000002092 38 1 -0.000000607 0.000000884 0.000001338 39 1 -0.000001135 0.000001604 0.000001398 40 1 0.000000453 -0.000000701 0.000002046 41 1 -0.000001488 0.000002007 0.000002291 42 1 0.000000979 -0.000001473 0.000003142 43 1 0.000001614 -0.000002084 -0.000002253 44 1 -0.000000562 0.000000681 0.000004268 45 1 0.000001049 -0.000001481 -0.000003038 46 1 -0.000000645 0.000000958 -0.000001456 47 1 0.000000558 -0.000000753 -0.000003612 48 1 -0.000001203 0.000001679 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000070 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 3.77D-11 DEPred=-1.32D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.62719655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25278 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00622 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01309 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96804 0.00000 0.00000 0.00005 0.00005 -2.96800 D90 0.17557 0.00000 0.00000 0.00005 0.00005 0.17562 D91 0.18805 0.00000 0.00000 0.00006 0.00006 0.18811 D92 -2.95152 0.00000 0.00000 0.00006 0.00006 -2.95146 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00001 0.00001 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.786651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632403 2.627214 2 9 0 -3.562712 -1.019382 1.751033 3 9 0 -6.953516 -0.906450 -1.481368 4 8 0 -0.769921 0.276108 -1.203136 5 7 0 -2.139435 1.986224 0.764298 6 7 0 1.556491 -1.068169 0.257567 7 7 0 -1.855706 2.696803 -0.348965 8 7 0 -3.726983 3.486228 0.631599 9 7 0 8.614111 0.926901 -1.746286 10 6 0 -1.497959 -0.215971 -0.101473 11 6 0 -0.872975 -1.582260 0.305327 12 6 0 -1.382462 0.793790 1.068532 13 6 0 -2.971776 -0.418668 -0.466350 14 6 0 -0.802250 -2.536035 -0.888547 15 6 0 0.489477 -1.405544 0.914392 16 6 0 -3.934363 -0.804107 0.467469 17 6 0 -3.417760 -0.207631 -1.772131 18 6 0 2.656128 -0.963928 1.077845 19 6 0 -5.274466 -0.974705 0.158367 20 6 0 -4.752269 -0.367609 -2.134336 21 6 0 -3.261611 2.458913 1.325448 22 6 0 2.412122 -1.233209 2.402275 23 6 0 -5.660256 -0.748759 -1.156392 24 6 0 3.943304 -0.572076 0.491434 25 6 0 -2.836559 3.584769 -0.383156 26 6 0 5.139765 -0.644772 1.221753 27 6 0 3.983316 -0.109685 -0.833245 28 6 0 6.342739 -0.258786 0.652453 29 6 0 5.180894 0.277458 -1.414419 30 6 0 6.368251 0.205853 -0.671531 31 6 0 7.606024 0.603076 -1.263862 32 1 0 -1.530807 -2.008698 1.069482 33 1 0 -0.332046 1.063920 1.199474 34 1 0 -1.766353 0.383444 2.001113 35 1 0 -0.133949 -2.135083 -1.652019 36 1 0 -1.794051 -2.674810 -1.326887 37 1 0 -0.424304 -3.510992 -0.570031 38 1 0 -0.985776 1.225693 -1.277582 39 1 0 -2.686403 0.084248 -2.517600 40 1 0 -5.988679 -1.270764 0.917971 41 1 0 -5.088651 -0.201832 -3.152049 42 1 0 -3.687805 2.036066 2.224124 43 1 0 3.095439 -1.208836 3.239822 44 1 0 -2.900898 4.328216 -1.165575 45 1 0 5.137316 -1.016780 2.241278 46 1 0 3.057942 -0.056496 -1.396675 47 1 0 7.264293 -0.319362 1.222353 48 1 0 5.204623 0.636910 -2.438231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545432 4.266742 6.301802 0.000000 5 N 4.998359 3.468866 6.048632 2.944633 0.000000 6 N 2.562168 5.332829 8.687363 3.058256 4.821407 7 N 5.869613 4.597161 6.344560 2.787167 1.350844 8 N 7.094672 4.645496 5.845576 4.734484 2.188134 9 N 9.345172 12.817733 15.677448 9.422240 11.093420 10 C 3.815717 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105090 6.373538 2.395748 3.814270 12 C 3.593727 2.916658 6.358416 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826799 14 C 3.952744 4.109473 6.391014 2.829869 4.997078 15 C 1.749150 4.155638 7.834980 2.982945 4.293926 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233386 3.618375 3.615863 2.751147 3.588953 18 C 2.536709 6.255416 9.944754 4.298648 5.639073 19 C 6.554954 2.338522 2.347892 4.869204 4.354615 20 C 7.394585 4.115331 2.358433 4.140121 4.557358 21 C 5.884164 3.517147 5.730100 4.167361 1.340747 22 C 1.712500 6.014024 10.144193 5.040082 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624103 11.079009 5.079908 6.604473 25 C 7.016499 5.126428 6.190837 3.986302 2.087577 26 C 4.702662 8.726601 12.394466 6.453874 7.753590 27 C 4.966883 8.027987 10.984953 4.783191 6.665813 28 C 6.077045 9.995166 13.481953 7.370159 8.774956 29 C 6.285575 9.388957 12.192212 5.954564 7.826488 30 C 6.759458 10.295341 13.392630 7.158285 8.809771 31 C 8.183989 11.681722 14.639200 8.382544 10.049901 32 H 2.797386 2.360486 6.093239 3.311205 4.052526 33 H 3.241244 3.883499 7.410340 2.566109 2.075254 34 H 3.293708 2.292895 6.379511 3.357322 2.058593 35 H 4.400835 4.958020 6.931461 2.533732 5.181287 36 H 4.822368 3.916912 5.456285 3.126032 5.120312 37 H 3.893447 4.630882 7.088356 3.855178 5.911134 38 H 5.145005 4.566561 6.340465 0.976652 2.465485 39 H 6.427122 4.495236 4.501501 2.331851 3.832433 40 H 6.973147 2.577305 2.611601 5.841861 5.044627 41 H 8.347289 5.199720 2.601035 4.762155 5.368728 42 H 5.781129 3.094387 5.749256 4.832972 2.128620 43 H 2.449358 6.825200 11.106870 6.073379 6.613663 44 H 7.958108 6.127104 6.627607 4.578434 3.128764 45 H 4.435177 8.713830 12.651422 6.959238 8.009408 46 H 4.893489 7.393799 10.047830 3.847157 5.987924 47 H 6.780615 10.862484 14.484505 8.413452 9.693072 48 H 7.109492 9.856947 12.293002 6.111531 8.124779 6 7 8 9 10 6 N 0.000000 7 N 5.117224 0.000000 8 N 6.985523 2.255300 0.000000 9 N 7.603008 10.709908 12.826033 0.000000 10 C 3.191366 2.945078 4.383175 10.308517 0.000000 11 C 2.483722 4.438945 5.825923 10.025458 1.556547 12 C 3.572394 2.419652 3.596792 10.386163 1.549796 13 C 4.631534 3.311427 4.126020 11.733779 1.531782 14 C 3.005306 5.365026 6.865316 10.069533 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501206 4.152560 4.298479 12.859289 2.570149 17 C 5.440898 3.591817 4.417933 12.085270 2.544956 18 C 1.375835 5.982757 7.794045 6.859192 4.382541 19 C 6.832317 5.042348 4.745374 14.146957 3.860726 20 C 6.783247 4.579110 4.853212 13.434525 3.840060 21 C 6.065871 2.199277 1.324150 12.361852 3.507360 22 C 2.314976 6.420956 7.943362 7.767966 4.753132 23 C 7.360892 5.196001 4.986939 14.384483 4.326827 24 C 2.449016 6.709720 8.678870 5.391731 5.485042 25 C 6.431116 1.323528 1.353622 11.833860 4.039408 26 C 3.734805 7.910113 9.799626 4.832235 6.781900 27 C 2.828081 6.496543 8.632791 4.832434 5.530927 28 C 4.870236 8.772276 10.743597 3.509834 7.876977 29 C 4.212190 7.516791 9.686726 3.509828 6.824541 30 C 5.063536 8.598974 10.694521 2.592083 7.898111 31 C 6.457914 9.733707 11.846619 1.163544 9.214363 32 H 3.327944 4.925372 5.933729 10.930035 2.141515 33 H 2.999928 2.717629 4.208997 9.419661 2.165626 34 H 4.023484 3.298860 3.917513 11.049542 2.202772 35 H 2.764491 5.292402 7.051521 9.268937 2.819167 36 H 4.039545 5.460253 6.747614 11.021708 2.763187 37 H 3.252053 6.374519 7.830243 10.137624 3.497063 38 H 3.752547 1.945063 4.033511 9.615965 1.929756 39 H 5.199209 3.495493 4.751182 11.358108 2.709280 40 H 7.576726 5.867553 5.275059 15.005648 4.724238 41 H 7.518906 5.168297 5.456365 13.820851 4.711612 42 H 6.403614 3.227065 2.154214 12.974265 3.908389 43 H 3.358867 7.255841 8.682850 7.738113 5.766224 44 H 7.142452 2.102567 2.149697 12.020882 4.873416 45 H 4.093905 8.330810 10.071938 5.636192 7.082136 46 H 2.452418 5.729073 7.918333 5.653346 4.739115 47 H 5.836996 9.733482 11.646444 3.491131 8.862294 48 H 4.845977 7.645681 9.864891 3.491059 7.149297 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827334 4.486851 17 C 3.561091 3.635195 1.395888 3.611520 4.890695 18 C 3.665199 4.404528 5.861326 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851237 5.829257 20 C 4.740913 4.791952 2.440275 4.675116 6.152069 21 C 4.803885 2.523855 3.402208 5.991639 5.401265 22 C 3.912913 4.504050 6.154579 4.781114 2.437224 23 C 5.074387 5.062535 2.795182 5.183273 6.522172 24 C 4.924596 5.528328 6.982779 5.318060 3.578056 25 C 5.570266 3.465741 4.006584 6.469782 6.135908 26 C 6.154004 6.680746 8.288420 6.583144 4.722121 27 C 5.200806 5.764077 6.971613 5.365806 4.115871 28 C 7.344290 7.807673 9.382828 7.655808 5.970288 29 C 6.562424 7.036283 8.237077 6.632518 5.501386 30 C 7.522430 7.965365 9.363131 7.679918 6.298551 31 C 8.895587 9.288127 10.656915 8.982981 7.708735 32 H 1.094772 2.806411 2.638819 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618096 34 H 2.745506 1.088790 2.860909 4.219359 3.077371 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786242 3.728878 39 H 3.746290 3.881243 2.131194 3.615208 4.907572 40 H 5.161666 5.049979 3.426969 5.635909 6.479559 41 H 5.624141 5.704420 3.426538 5.380073 7.007166 42 H 4.969641 2.862386 3.711747 6.238530 5.568642 43 H 4.949648 5.364383 7.153402 5.830683 3.498193 44 H 6.419482 4.448489 4.798630 7.183245 6.978317 45 H 6.339658 6.867386 8.570085 6.883486 4.849141 46 H 4.547183 5.149506 6.111805 4.615993 3.709174 47 H 8.285588 8.719468 10.374906 8.627783 6.868243 48 H 7.027732 7.464026 8.476795 6.967900 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620625 6.751775 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440353 4.090212 6.840818 4.147698 4.709713 22 C 6.648720 7.243273 1.373378 8.011591 8.524002 23 C 2.370378 2.387622 8.613962 1.388696 1.387836 24 C 7.881120 7.709851 1.467735 9.232569 9.085673 25 C 4.603366 4.080361 7.279751 5.198600 4.728411 26 C 9.106818 9.076655 2.508191 10.473579 10.449521 27 C 8.053802 7.461034 2.478592 9.350834 8.835712 28 C 10.293222 10.057264 3.777470 11.649726 11.440158 29 C 9.370122 8.619751 3.758572 10.646883 9.980085 30 C 10.414471 9.856384 4.267149 11.731808 11.230967 31 C 11.754072 11.065233 5.695662 13.054469 12.426880 32 H 2.755094 3.857356 4.315326 3.989268 4.830677 33 H 4.123354 4.468658 3.613329 5.446780 5.718561 34 H 2.909057 4.160995 4.714465 4.188931 5.155746 35 H 4.550480 3.809582 4.075327 5.572153 4.968447 36 H 3.361574 2.986913 5.339845 4.148449 3.837474 37 H 4.552378 4.617144 4.323435 5.521539 5.573077 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167045 8.857449 3.404513 1.084608 42 H 3.348614 4.590986 7.110514 3.981155 5.089884 43 H 7.567553 8.279120 2.219712 8.922191 9.548599 44 H 5.484125 4.605319 7.995015 5.958827 5.139732 45 H 9.245917 9.484276 2.740924 10.618168 10.833804 46 H 7.275045 6.488337 2.666108 8.525860 7.851135 47 H 11.234533 11.094398 4.655269 12.600874 12.476676 48 H 9.697458 8.689213 4.628207 10.915628 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711919 8.835275 0.000000 24 C 7.860869 2.536322 9.745507 0.000000 25 C 2.089868 7.649849 5.229782 8.000675 0.000000 26 C 8.956937 3.029839 11.059242 1.403628 9.169868 27 C 7.984148 3.768228 9.670125 1.403630 7.769316 28 C 10.004116 4.411476 12.148410 2.425153 10.005244 29 C 9.140104 4.951299 10.892668 2.426028 8.733920 30 C 10.089522 5.212498 12.076065 2.799648 9.809626 31 C 11.324935 6.617335 13.335411 4.228187 10.895580 32 H 4.797994 4.233723 4.857397 5.688929 5.924696 33 H 3.247187 3.775446 6.101289 4.632107 3.889985 34 H 2.645731 4.498239 5.139474 5.982669 4.132621 35 H 6.304949 4.871668 5.719056 4.864296 6.452195 36 H 5.961856 5.803168 4.322764 6.375345 6.415590 37 H 6.876258 4.697681 5.948861 5.370283 7.496915 38 H 3.670971 5.579719 5.075816 5.536896 3.128999 39 H 4.554000 7.206651 3.374994 7.310134 4.102688 40 H 4.638257 8.531004 2.164101 9.965660 5.933380 41 H 5.519567 9.390200 2.146743 9.746192 5.203560 42 H 1.080768 6.923079 4.803509 8.248542 3.149763 43 H 7.584807 1.081203 9.808188 2.945840 8.443531 44 H 3.135220 8.478631 5.778392 8.579139 1.081218 45 H 9.135708 2.738511 11.322700 2.164574 9.573118 46 H 7.326253 4.029113 8.748939 2.148172 7.002226 47 H 10.886877 5.076504 13.148641 3.409850 10.947470 48 H 9.442568 5.892869 11.027637 3.411086 8.807600 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076437 7.512869 8.386327 33 H 5.732437 4.912397 6.826532 6.151704 7.009346 34 H 7.025603 6.429265 8.245527 7.742179 8.564249 35 H 6.188025 4.660955 7.125908 5.841607 6.979968 36 H 7.661229 6.340467 8.715635 7.574523 8.680489 37 H 6.510343 5.573624 7.606850 6.817887 7.743646 38 H 6.875141 5.164547 7.722424 6.240648 7.449100 39 H 8.704202 6.881847 9.575610 7.946615 9.241728 40 H 11.150176 10.190954 12.375721 11.515051 12.545941 41 H 11.133141 9.364077 12.047994 10.426535 11.729441 42 H 9.279959 8.532166 10.409049 9.746051 10.623501 43 H 2.927463 4.311186 4.259346 5.312264 5.292573 44 H 9.751010 8.197427 10.478102 9.043556 10.156529 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324263 3.300744 0.000000 34 H 9.927223 2.577938 1.778457 0.000000 35 H 8.219207 3.061658 4.289974 4.727906 0.000000 36 H 9.955396 2.501117 4.743212 4.519875 1.775655 37 H 9.049482 2.483796 4.906066 4.855771 1.774297 38 H 8.614340 4.033244 2.566971 3.473979 3.487210 39 H 10.381478 4.310799 4.507704 4.621123 3.491373 40 H 13.895597 4.521076 6.125969 4.662364 6.452112 41 H 12.859545 5.808988 6.569869 6.159163 5.525995 42 H 11.906724 4.727151 3.640892 2.544184 6.712143 43 H 6.626581 5.172263 4.590870 5.263722 5.934390 44 H 11.148171 6.857777 4.779967 5.184239 7.047473 45 H 4.583062 6.842578 5.943785 7.048329 6.647902 46 H 4.597578 5.563240 4.414446 5.917122 3.817577 47 H 2.673750 8.957176 7.721292 9.091368 8.142042 48 H 2.673389 8.041723 6.638520 8.268405 6.066501 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983675 4.822040 0.000000 39 H 3.134724 4.672887 2.394300 0.000000 40 H 4.960407 6.180214 6.006812 4.954214 0.000000 41 H 4.505689 6.274830 4.731283 2.501033 4.303223 42 H 6.195833 7.016239 4.496623 5.224591 4.234995 43 H 6.849162 5.674812 6.556690 8.261336 9.376355 44 H 7.091792 8.242656 3.647723 4.459287 6.724889 45 H 7.970239 6.712389 7.409677 9.223327 11.207293 46 H 5.513826 4.974226 4.243801 5.854381 9.416654 47 H 9.700533 8.515495 8.757882 10.637974 13.290564 48 H 7.822021 7.237409 6.325726 7.910754 11.840326 41 42 43 44 45 41 H 0.000000 42 H 5.989474 0.000000 43 H 10.433091 7.587716 0.000000 44 H 5.408667 4.166922 9.274833 0.000000 45 H 11.589759 9.338250 2.281061 10.236626 0.000000 46 H 8.334833 7.936882 4.777698 7.401815 4.298912 47 H 13.105130 11.247224 4.716004 11.429492 2.459396 48 H 10.352030 10.137578 6.332118 8.996936 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357161302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814592688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001398 -0.000001677 -0.000001171 2 9 0.000000967 -0.000001226 0.000001174 3 9 -0.000000527 0.000000911 0.000002739 4 8 -0.000000635 0.000000811 0.000000810 5 7 0.000000375 -0.000000353 0.000002293 6 7 -0.000000085 -0.000000321 -0.000001479 7 7 -0.000000208 0.000000264 0.000002687 8 7 0.000000086 -0.000000680 0.000004311 9 7 -0.000000742 0.000001245 -0.000003453 10 6 -0.000000050 0.000000263 0.000000332 11 6 0.000000280 -0.000000572 -0.000000560 12 6 0.000000378 -0.000000869 0.000001222 13 6 -0.000000142 0.000000194 0.000001481 14 6 -0.000000383 0.000000785 -0.000001232 15 6 0.000000432 -0.000000509 -0.000001521 16 6 0.000000298 -0.000000282 0.000001021 17 6 -0.000000850 0.000001137 0.000001470 18 6 0.000000855 -0.000000497 -0.000001760 19 6 0.000000012 -0.000000192 0.000001802 20 6 -0.000000841 0.000001374 0.000002005 21 6 0.000000306 -0.000000775 0.000003271 22 6 0.000001064 -0.000001624 -0.000002014 23 6 -0.000000797 0.000000571 0.000002343 24 6 0.000000139 -0.000000321 -0.000002249 25 6 0.000000205 0.000000082 0.000003536 26 6 0.000000379 -0.000000783 -0.000002786 27 6 -0.000000373 0.000000477 -0.000001701 28 6 0.000000473 -0.000000277 -0.000003277 29 6 -0.000000691 0.000001025 -0.000002374 30 6 -0.000000292 0.000000463 -0.000002730 31 6 -0.000000567 0.000000946 -0.000003219 32 1 0.000000495 -0.000000757 -0.000000592 33 1 0.000000592 -0.000000862 0.000000851 34 1 0.000001019 -0.000001267 0.000001170 35 1 -0.000000789 0.000001026 -0.000001313 36 1 -0.000000598 0.000000834 -0.000000908 37 1 -0.000000197 0.000000327 -0.000002098 38 1 -0.000000602 0.000000756 0.000001283 39 1 -0.000001226 0.000001633 0.000001308 40 1 0.000000469 -0.000000692 0.000001994 41 1 -0.000001465 0.000002008 0.000002326 42 1 0.000001109 -0.000001626 0.000003112 43 1 0.000001510 -0.000002167 -0.000002210 44 1 -0.000000627 0.000000754 0.000004267 45 1 0.000001098 -0.000001404 -0.000003102 46 1 -0.000000698 0.000000935 -0.000001455 47 1 0.000000575 -0.000000723 -0.000003636 48 1 -0.000001126 0.000001632 -0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004311 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000068 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.00D-11 DEPred=-3.79D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.78546657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49559 0.50441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 -0.00000 0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 0.00000 2.61973 R46 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.945919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632363 2.627219 2 9 0 -3.562719 -1.019401 1.751023 3 9 0 -6.953503 -0.906464 -1.481399 4 8 0 -0.769918 0.276138 -1.203114 5 7 0 -2.139461 1.986225 0.764326 6 7 0 1.556498 -1.068163 0.257567 7 7 0 -1.855726 2.696819 -0.348927 8 7 0 -3.727032 3.486203 0.631618 9 7 0 8.614132 0.926831 -1.746314 10 6 0 -1.497960 -0.215956 -0.101462 11 6 0 -0.872969 -1.582245 0.305329 12 6 0 -1.382478 0.793794 1.068553 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802240 -2.536011 -0.888553 15 6 0 0.489482 -1.405526 0.914393 16 6 0 -3.934364 -0.804117 0.467458 17 6 0 -3.417750 -0.207613 -1.772131 18 6 0 2.656134 -0.963913 1.077845 19 6 0 -5.274464 -0.974722 0.158346 20 6 0 -4.752255 -0.367599 -2.134347 21 6 0 -3.261653 2.458890 1.325463 22 6 0 2.412125 -1.233177 2.402278 23 6 0 -5.660246 -0.748766 -1.156413 24 6 0 3.943313 -0.572075 0.491430 25 6 0 -2.836593 3.584770 -0.383123 26 6 0 5.139769 -0.644738 1.221760 27 6 0 3.983333 -0.109734 -0.833265 28 6 0 6.342745 -0.258770 0.652453 29 6 0 5.180913 0.277393 -1.414447 30 6 0 6.368266 0.205819 -0.671547 31 6 0 7.606042 0.603023 -1.263885 32 1 0 -1.530799 -2.008693 1.069481 33 1 0 -0.332066 1.063933 1.199503 34 1 0 -1.766371 0.383439 2.001130 35 1 0 -0.133946 -2.135048 -1.652024 36 1 0 -1.794041 -2.674791 -1.326891 37 1 0 -0.424284 -3.510967 -0.570046 38 1 0 -0.985779 1.225723 -1.277554 39 1 0 -2.686392 0.084280 -2.517593 40 1 0 -5.988679 -1.270795 0.917942 41 1 0 -5.088633 -0.201813 -3.152060 42 1 0 -3.687854 2.036025 2.224128 43 1 0 3.095440 -1.208797 3.239826 44 1 0 -2.900932 4.328224 -1.165536 45 1 0 5.137315 -1.016706 2.241300 46 1 0 3.057962 -0.056568 -1.396704 47 1 0 7.264296 -0.319321 1.222362 48 1 0 5.204648 0.636806 -2.438271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545414 4.266741 6.301802 0.000000 5 N 4.998339 3.468864 6.048630 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058258 4.821432 7 N 5.869589 4.597162 6.344562 2.787169 1.350844 8 N 7.094654 4.645486 5.845553 4.734478 2.188133 9 N 9.345174 12.817756 15.677449 9.422254 11.093484 10 C 3.815706 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593708 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952755 4.109466 6.391004 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233381 3.618374 3.615863 2.751147 3.588950 18 C 2.536710 6.255428 9.944755 4.298643 5.639091 19 C 6.554958 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884149 3.517136 5.730081 4.167355 1.340747 22 C 1.712500 6.014033 10.144195 5.040067 5.810712 23 C 7.506175 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624118 11.079010 5.079910 6.604507 25 C 7.016478 5.126424 6.190827 3.986298 2.087577 26 C 4.702662 8.726613 12.394466 6.453869 7.753606 27 C 4.966884 8.028009 10.984955 4.783208 6.665879 28 C 6.077045 9.995180 13.481953 7.370158 8.774984 29 C 6.285576 9.388981 12.192213 5.954582 7.826559 30 C 6.759460 10.295361 13.392631 7.158294 8.809824 31 C 8.183991 11.681744 14.639201 8.382556 10.049961 32 H 2.797389 2.360487 6.093244 3.311205 4.052525 33 H 3.241220 3.883500 7.410340 2.566106 2.075254 34 H 3.293694 2.292897 6.379514 3.357321 2.058593 35 H 4.400846 4.958012 6.931442 2.533732 5.181286 36 H 4.822375 3.916898 5.456272 3.126041 5.120310 37 H 3.893466 4.630878 7.088349 3.855179 5.911134 38 H 5.144984 4.566560 6.340465 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832430 40 H 6.973153 2.577306 2.611602 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762156 5.368724 42 H 5.781117 3.094368 5.749230 4.832964 2.128620 43 H 2.449356 6.825209 11.106873 6.073363 6.613657 44 H 7.958085 6.127101 6.627598 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959226 8.009401 46 H 4.893490 7.393825 10.047832 3.847186 5.988010 47 H 6.780615 10.862496 14.484504 8.413447 9.693089 48 H 7.109493 9.856974 12.293003 6.111558 8.124870 6 7 8 9 10 6 N 0.000000 7 N 5.117245 0.000000 8 N 6.985546 2.255300 0.000000 9 N 7.603008 10.709971 12.826117 0.000000 10 C 3.191375 2.945079 4.383167 10.308536 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572418 2.419652 3.596792 10.386212 1.549796 13 C 4.631538 3.311428 4.126004 11.733791 1.531782 14 C 3.005298 5.365029 6.865303 10.069513 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501212 4.152561 4.298463 12.859304 2.570149 17 C 5.440898 3.591818 4.417912 12.085273 2.544956 18 C 1.375836 5.982769 7.794066 6.859192 4.382546 19 C 6.832321 5.042351 4.745355 14.146969 3.860726 20 C 6.783245 4.579111 4.853188 13.434524 3.840059 21 C 6.065895 2.199277 1.324150 12.361929 3.507353 22 C 2.314976 6.420946 7.943365 7.767968 4.753127 23 C 7.360893 5.196004 4.986916 14.384487 4.326827 24 C 2.449016 6.709748 8.678909 5.391732 5.485051 25 C 6.431136 1.323528 1.353623 11.833935 4.039404 26 C 3.734807 7.910121 9.799648 4.832235 6.781904 27 C 2.828078 6.496609 8.632866 4.832435 5.530949 28 C 4.870237 8.772298 10.743634 3.509834 7.876984 29 C 4.212188 7.516864 9.686812 3.509829 6.824564 30 C 5.063535 8.599024 10.694588 2.592083 7.898127 31 C 6.457914 9.733765 11.846696 1.163544 9.214380 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999959 2.717626 4.209000 9.419718 2.165626 34 H 4.023508 3.298860 3.917513 11.049590 2.202773 35 H 2.764486 5.292403 7.051507 9.268919 2.819165 36 H 4.039539 5.460257 6.747597 11.021691 2.763189 37 H 3.252036 6.374522 7.830232 10.137585 3.497063 38 H 3.752556 1.945065 4.033506 9.615995 1.929756 39 H 5.199207 3.495494 4.751163 11.358107 2.709281 40 H 7.576731 5.867556 5.275041 15.005662 4.724238 41 H 7.518902 5.168298 5.456340 13.820844 4.711611 42 H 6.403638 3.227065 2.154215 12.974343 3.908378 43 H 3.358867 7.255827 8.682851 7.738117 5.766217 44 H 7.142471 2.102567 2.149697 12.020960 4.873413 45 H 4.093909 8.330796 10.071937 5.636192 7.082133 46 H 2.452413 5.729163 7.918426 5.653347 4.739144 47 H 5.836998 9.733491 11.646470 3.491130 8.862298 48 H 4.845974 7.645777 9.864999 3.491060 7.149325 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486853 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404545 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523855 3.402193 5.991628 5.401269 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528356 6.982785 5.318051 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680760 8.288422 6.583145 4.722122 27 C 5.200803 5.764131 6.971625 5.365779 4.115870 28 C 7.344291 7.807696 9.382832 7.655804 5.970289 29 C 6.562421 7.036339 8.237091 6.632490 5.501385 30 C 7.522430 7.965407 9.363141 7.679901 6.298551 31 C 8.895586 9.288173 10.656925 8.982962 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860911 4.219360 3.077379 35 H 2.164019 4.187898 3.522084 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728874 39 H 3.746291 3.881243 2.131195 3.615207 4.907568 40 H 5.161665 5.049980 3.426969 5.635898 6.479563 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711728 6.238515 5.568646 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339663 6.867383 8.570083 6.883500 4.849145 46 H 4.547178 5.149575 6.111822 4.615952 3.709171 47 H 8.285590 8.719483 10.374908 8.627785 6.868245 48 H 7.027728 7.464094 8.476812 6.967862 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751772 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090195 6.840841 4.147681 4.709694 22 C 6.648725 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709850 1.467735 9.232576 9.085671 25 C 4.603359 4.080350 7.279766 5.198593 4.728400 26 C 9.106824 9.076651 2.508191 10.473585 10.449517 27 C 8.053817 7.461038 2.478592 9.350844 8.835712 28 C 10.293230 10.057261 3.777471 11.649733 11.440155 29 C 9.370138 8.619755 3.758572 10.646895 9.980085 30 C 10.414484 9.856385 4.267150 11.731818 11.230966 31 C 11.754086 11.065235 5.695662 13.054480 12.426879 32 H 2.755097 3.857361 4.315327 3.989271 4.830682 33 H 4.123354 4.468656 3.613351 5.446781 5.718559 34 H 2.909060 4.160997 4.714484 4.188934 5.155748 35 H 4.550468 3.809568 4.075327 5.572138 4.968430 36 H 3.361561 2.986911 5.339843 4.148434 3.837468 37 H 4.552374 4.617142 4.323426 5.521533 5.573073 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348591 4.590965 7.110540 3.981129 5.089859 43 H 7.567557 8.279114 2.219712 8.922197 9.548596 44 H 5.484120 4.605310 7.995027 5.958821 5.139722 45 H 9.245921 9.484271 2.740925 10.618172 10.833800 46 H 7.275063 6.488344 2.666108 8.525872 7.851137 47 H 11.234539 11.094394 4.655269 12.600879 12.476671 48 H 9.697477 8.689220 4.628207 10.915642 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711900 8.835277 0.000000 24 C 7.860909 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229773 8.000707 0.000000 26 C 8.956961 3.029838 11.059243 1.403628 9.169882 27 C 7.984219 3.768230 9.670129 1.403630 7.769387 28 C 10.004154 4.411477 12.148411 2.425153 10.005272 29 C 9.140184 4.951302 10.892672 2.426029 8.734001 30 C 10.089585 5.212500 12.076068 2.799649 9.809685 31 C 11.325006 6.617337 13.335414 4.228188 10.895649 32 H 4.797987 4.233725 4.857402 5.688929 5.924692 33 H 3.247191 3.775443 6.101288 4.632143 3.889984 34 H 2.645731 4.498243 5.139477 5.982698 4.132621 35 H 6.304938 4.871674 5.719039 4.864289 6.452188 36 H 5.961841 5.803170 4.322751 6.375338 6.415584 37 H 6.876249 4.697686 5.948855 5.370263 7.496910 38 H 3.670967 5.579704 5.075817 5.536906 3.128997 39 H 4.553985 7.206643 3.374994 7.310130 4.102677 40 H 4.638242 8.531013 2.164101 9.965670 5.933374 41 H 5.519547 9.390194 2.146743 9.746186 5.203548 42 H 1.080768 6.923089 4.803483 8.248584 3.149764 43 H 7.584811 1.081203 9.808190 2.945842 8.443522 44 H 3.135220 8.478623 5.778384 8.579170 1.081218 45 H 9.135709 2.738509 11.322701 2.164574 9.573107 46 H 7.326340 4.029116 8.748944 2.148171 7.002319 47 H 10.886904 5.076504 13.148641 3.409850 10.947486 48 H 9.442667 5.892872 11.027643 3.411086 8.807706 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512866 8.386326 33 H 5.732454 4.912464 6.826559 6.151773 7.009397 34 H 7.025619 6.429316 8.245552 7.742232 8.564290 35 H 6.188031 4.660928 7.125908 5.841578 6.979953 36 H 7.661231 6.340444 8.715633 7.574499 8.680475 37 H 6.510340 5.573577 7.606838 6.817838 7.743613 38 H 6.875139 5.164582 7.722429 6.240686 7.449123 39 H 8.704195 6.881848 9.575604 7.946616 9.241725 40 H 11.150184 10.190967 12.375730 11.515064 12.545953 41 H 11.133135 9.364072 12.047986 10.426529 11.729435 42 H 9.279987 8.532235 10.409091 9.746129 10.623565 43 H 2.927462 4.311191 4.259347 5.312270 5.292577 44 H 9.751021 8.197498 10.478128 9.043639 10.156588 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324318 3.300742 0.000000 34 H 9.927268 2.577937 1.778457 0.000000 35 H 8.219190 3.061658 4.289981 4.727908 0.000000 36 H 9.955380 2.501116 4.743216 4.519873 1.775655 37 H 9.049446 2.483797 4.906070 4.855773 1.774296 38 H 8.614367 4.033245 2.566968 3.473979 3.487209 39 H 10.381477 4.310804 4.507702 4.621125 3.491362 40 H 13.895610 4.521078 6.125969 4.662367 6.452097 41 H 12.859538 5.808993 6.569866 6.159165 5.525978 42 H 11.906797 4.727139 3.640897 2.544184 6.712129 43 H 6.626586 5.172264 4.590863 5.263723 5.934397 44 H 11.148242 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842582 5.943780 7.048330 6.647920 46 H 4.597579 5.563235 4.414533 5.917184 3.817531 47 H 2.673750 8.957178 7.721310 9.091385 8.142047 48 H 2.673390 8.041719 6.638603 8.268469 6.066461 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822041 0.000000 39 H 3.134731 4.672887 2.394300 0.000000 40 H 4.960390 6.180208 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195810 7.016226 4.496618 5.224573 4.234971 43 H 6.849165 5.674819 6.556673 8.261326 9.376364 44 H 7.091789 8.242652 3.647722 4.459277 6.724884 45 H 7.970252 6.712405 7.409662 9.223319 11.207300 46 H 5.513792 4.974161 4.243856 5.854386 9.416668 47 H 9.700536 8.515491 8.757881 10.637967 13.290572 48 H 7.821988 7.237346 6.325779 7.910758 11.840341 41 42 43 44 45 41 H 0.000000 42 H 5.989449 0.000000 43 H 10.433085 7.587726 0.000000 44 H 5.408655 4.166922 9.274821 0.000000 45 H 11.589753 9.338258 2.281054 10.236612 0.000000 46 H 8.334829 7.936964 4.777703 7.401910 4.298911 47 H 13.105122 11.247256 4.716003 11.429505 2.459396 48 H 10.352025 10.137671 6.332125 8.997048 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354407156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811837945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2215. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 4.60D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001278 -0.000001775 -0.000001318 2 9 0.000000826 -0.000001195 0.000000942 3 9 -0.000000779 0.000000872 0.000002695 4 8 -0.000000580 0.000000822 0.000000581 5 7 0.000000291 -0.000000471 0.000002272 6 7 0.000000350 -0.000000103 -0.000001384 7 7 -0.000000289 0.000000041 0.000002906 8 7 0.000000163 -0.000000343 0.000004120 9 7 -0.000000845 0.000001257 -0.000003426 10 6 -0.000000146 0.000000050 0.000000614 11 6 0.000000088 -0.000000200 -0.000000645 12 6 0.000000413 -0.000000622 0.000001208 13 6 -0.000000326 0.000000209 0.000001141 14 6 -0.000000388 0.000000555 -0.000001288 15 6 0.000000474 -0.000000635 -0.000001142 16 6 0.000000390 -0.000000348 0.000001325 17 6 -0.000000720 0.000001095 0.000001674 18 6 0.000000484 -0.000000714 -0.000001871 19 6 0.000000150 -0.000000187 0.000001953 20 6 -0.000000959 0.000001358 0.000001967 21 6 0.000000885 -0.000001158 0.000003210 22 6 0.000001215 -0.000001537 -0.000002066 23 6 -0.000000514 0.000000679 0.000002240 24 6 0.000000220 -0.000000306 -0.000002192 25 6 -0.000000124 0.000000213 0.000003613 26 6 0.000000469 -0.000000783 -0.000002871 27 6 -0.000000428 0.000000548 -0.000001808 28 6 0.000000301 -0.000000453 -0.000002947 29 6 -0.000000873 0.000001007 -0.000002342 30 6 -0.000000372 0.000000494 -0.000002803 31 6 -0.000000307 0.000001001 -0.000003315 32 1 0.000000548 -0.000000752 -0.000000568 33 1 0.000000567 -0.000000827 0.000000892 34 1 0.000000982 -0.000001363 0.000001098 35 1 -0.000000738 0.000001080 -0.000001321 36 1 -0.000000576 0.000000846 -0.000000888 37 1 -0.000000208 0.000000340 -0.000002087 38 1 -0.000000579 0.000000790 0.000001288 39 1 -0.000001204 0.000001606 0.000001344 40 1 0.000000439 -0.000000693 0.000002021 41 1 -0.000001495 0.000002005 0.000002287 42 1 0.000001023 -0.000001506 0.000003126 43 1 0.000001521 -0.000002128 -0.000002262 44 1 -0.000000616 0.000000744 0.000004259 45 1 0.000001102 -0.000001442 -0.000003111 46 1 -0.000000620 0.000000967 -0.000001451 47 1 0.000000636 -0.000000741 -0.000003630 48 1 -0.000001129 0.000001703 -0.000002041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004259 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000054 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 4.32D-11 DEPred=-2.95D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.83169389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57887 0.42113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 -0.00000 0.00000 -0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 0.00000 2.50111 R13 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-0.00000 -0.00000 0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 -0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 -0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 -0.00000 0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.050624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632375 2.627218 2 9 0 -3.562716 -1.019390 1.751028 3 9 0 -6.953508 -0.906462 -1.481387 4 8 0 -0.769920 0.276127 -1.203122 5 7 0 -2.139452 1.986225 0.764315 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855719 2.696814 -0.348941 8 7 0 -3.727017 3.486211 0.631609 9 7 0 8.614126 0.926855 -1.746303 10 6 0 -1.497960 -0.215961 -0.101466 11 6 0 -0.872971 -1.582250 0.305328 12 6 0 -1.382472 0.793794 1.068545 13 6 0 -2.971774 -0.418663 -0.466349 14 6 0 -0.802243 -2.536019 -0.888550 15 6 0 0.489480 -1.405532 0.914393 16 6 0 -3.934363 -0.804112 0.467463 17 6 0 -3.417754 -0.207622 -1.772131 18 6 0 2.656132 -0.963918 1.077845 19 6 0 -5.274464 -0.974716 0.158355 20 6 0 -4.752260 -0.367605 -2.134343 21 6 0 -3.261639 2.458897 1.325456 22 6 0 2.412124 -1.233187 2.402277 23 6 0 -5.660250 -0.748765 -1.156404 24 6 0 3.943310 -0.572075 0.491431 25 6 0 -2.836582 3.584769 -0.383136 26 6 0 5.139768 -0.644757 1.221756 27 6 0 3.983326 -0.109710 -0.833255 28 6 0 6.342744 -0.258783 0.652452 29 6 0 5.180906 0.277422 -1.414434 30 6 0 6.368262 0.205830 -0.671541 31 6 0 7.606037 0.603042 -1.263876 32 1 0 -1.530802 -2.008694 1.069481 33 1 0 -0.332058 1.063930 1.199491 34 1 0 -1.766362 0.383442 2.001124 35 1 0 -0.133947 -2.135060 -1.652022 36 1 0 -1.794044 -2.674797 -1.326889 37 1 0 -0.424291 -3.510976 -0.570040 38 1 0 -0.985778 1.225712 -1.277565 39 1 0 -2.686396 0.084265 -2.517596 40 1 0 -5.988679 -1.270782 0.917955 41 1 0 -5.088640 -0.201825 -3.152056 42 1 0 -3.687838 2.036039 2.224125 43 1 0 3.095439 -1.208809 3.239825 44 1 0 -2.900922 4.328221 -1.165552 45 1 0 5.137316 -1.016745 2.241288 46 1 0 3.057954 -0.056531 -1.396689 47 1 0 7.264297 -0.319348 1.222356 48 1 0 5.204639 0.636854 -2.438253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545421 4.266741 6.301802 0.000000 5 N 4.998345 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332835 8.687363 3.058258 4.821424 7 N 5.869597 4.597160 6.344562 2.787168 1.350844 8 N 7.094660 4.645486 5.845559 4.734480 2.188133 9 N 9.345173 12.817748 15.677451 9.422251 11.093463 10 C 3.815710 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593714 2.916656 6.358416 2.409081 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391007 2.829870 4.997078 15 C 1.749151 4.155642 7.834979 2.982941 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233382 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255424 9.944755 4.298646 5.639085 19 C 6.554956 2.338523 2.347892 4.869204 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517136 5.730087 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040073 5.810713 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624112 11.079010 5.079910 6.604495 25 C 7.016485 5.126423 6.190831 3.986299 2.087577 26 C 4.702662 8.726609 12.394466 6.453873 7.753604 27 C 4.966883 8.028000 10.984955 4.783202 6.665853 28 C 6.077045 9.995175 13.481954 7.370161 8.774978 29 C 6.285576 9.388972 12.192213 5.954576 7.826531 30 C 6.759459 10.295354 13.392632 7.158293 8.809806 31 C 8.183990 11.681736 14.639202 8.382554 10.049941 32 H 2.797388 2.360488 6.093241 3.311205 4.052526 33 H 3.241229 3.883499 7.410340 2.566107 2.075254 34 H 3.293697 2.292896 6.379515 3.357321 2.058593 35 H 4.400842 4.958016 6.931449 2.533732 5.181287 36 H 4.822373 3.916905 5.456276 3.126037 5.120310 37 H 3.893460 4.630881 7.088351 3.855178 5.911134 38 H 5.144991 4.566560 6.340466 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331852 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781120 3.094370 5.749237 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073369 6.613659 44 H 7.958093 6.127100 6.627602 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959232 8.009409 46 H 4.893489 7.393814 10.047832 3.847174 5.987973 47 H 6.780615 10.862493 14.484505 8.413451 9.693088 48 H 7.109492 9.856963 12.293004 6.111548 8.124833 6 7 8 9 10 6 N 0.000000 7 N 5.117238 0.000000 8 N 6.985539 2.255300 0.000000 9 N 7.603009 10.709951 12.826090 0.000000 10 C 3.191372 2.945079 4.383169 10.308530 0.000000 11 C 2.483722 4.438947 5.825919 10.025458 1.556547 12 C 3.572409 2.419651 3.596792 10.386195 1.549796 13 C 4.631537 3.311428 4.126008 11.733788 1.531782 14 C 3.005301 5.365028 6.865306 10.069521 2.546801 15 C 1.297597 4.891340 6.464361 8.861670 2.529223 16 C 5.501210 4.152560 4.298466 12.859300 2.570149 17 C 5.440898 3.591819 4.417919 12.085274 2.544956 18 C 1.375835 5.982765 7.794059 6.859192 4.382544 19 C 6.832320 5.042350 4.745359 14.146966 3.860726 20 C 6.783246 4.579113 4.853196 13.434526 3.840059 21 C 6.065887 2.199277 1.324150 12.361904 3.507355 22 C 2.314976 6.420950 7.943364 7.767968 4.753129 23 C 7.360893 5.196004 4.986923 14.384488 4.326827 24 C 2.449015 6.709739 8.678896 5.391732 5.485049 25 C 6.431130 1.323528 1.353623 11.833911 4.039405 26 C 3.734806 7.910122 9.799645 4.832235 6.781904 27 C 2.828080 6.496583 8.632836 4.832435 5.530941 28 C 4.870237 8.772294 10.743626 3.509834 7.876983 29 C 4.212189 7.516836 9.686779 3.509829 6.824555 30 C 5.063536 8.599008 10.694566 2.592084 7.898122 31 C 6.457915 9.733746 11.846671 1.163544 9.214375 32 H 3.327943 4.925373 5.933723 10.930034 2.141516 33 H 2.999948 2.717626 4.208999 9.419698 2.165626 34 H 4.023499 3.298860 3.917513 11.049572 2.202773 35 H 2.764488 5.292403 7.051511 9.268926 2.819166 36 H 4.039541 5.460256 6.747601 11.021698 2.763188 37 H 3.252042 6.374521 7.830235 10.137600 3.497063 38 H 3.752554 1.945065 4.033508 9.615987 1.929756 39 H 5.199208 3.495497 4.751170 11.358110 2.709281 40 H 7.576729 5.867554 5.275044 15.005658 4.724238 41 H 7.518903 5.168300 5.456349 13.820849 4.711611 42 H 6.403629 3.227065 2.154215 12.974317 3.908381 43 H 3.358867 7.255832 8.682851 7.738115 5.766219 44 H 7.142466 2.102567 2.149697 12.020936 4.873414 45 H 4.093906 8.330807 10.071945 5.636192 7.082135 46 H 2.452415 5.729124 7.918386 5.653347 4.739132 47 H 5.836997 9.733494 11.646468 3.491131 8.862298 48 H 4.845975 7.645738 9.864956 3.491060 7.149314 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404539 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851231 5.829259 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401267 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528346 6.982783 5.318054 3.578056 25 C 5.570264 3.465740 4.006578 6.469778 6.135909 26 C 6.154004 6.680758 8.288422 6.583143 4.722121 27 C 5.200805 5.764109 6.971621 5.365791 4.115870 28 C 7.344291 7.807690 9.382831 7.655804 5.970288 29 C 6.562422 7.036317 8.237086 6.632502 5.501385 30 C 7.522430 7.965392 9.363138 7.679907 6.298551 31 C 8.895587 9.288157 10.656923 8.982970 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618100 34 H 2.745508 1.088790 2.860911 4.219360 3.077375 35 H 2.164018 4.187898 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969635 2.862385 3.711733 6.238518 5.568644 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419481 4.448488 4.798625 7.183242 6.978317 45 H 6.339660 6.867388 8.570085 6.883491 4.849143 46 H 4.547181 5.149545 6.111815 4.615971 3.709172 47 H 8.285589 8.719481 10.374909 8.627782 6.868244 48 H 7.027731 7.464066 8.476806 6.967879 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440340 4.090200 6.840833 4.147684 4.709700 22 C 6.648723 7.243269 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603360 4.080355 7.279762 5.198594 4.728405 26 C 9.106822 9.076653 2.508191 10.473583 10.449519 27 C 8.053811 7.461036 2.478592 9.350840 8.835713 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370132 8.619754 3.758572 10.646891 9.980086 30 C 10.414480 9.856386 4.267149 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054477 12.426881 32 H 2.755096 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909060 4.160998 4.714476 4.188934 5.155749 35 H 4.550473 3.809572 4.075327 5.572144 4.968435 36 H 3.361566 2.986910 5.339843 4.148440 3.837468 37 H 4.552376 4.617141 4.323429 5.521535 5.573072 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348596 4.590971 7.110531 3.981135 5.089866 43 H 7.567555 8.279116 2.219712 8.922194 9.548596 44 H 5.484120 4.605314 7.995024 5.958822 5.139727 45 H 9.245920 9.484273 2.740924 10.618171 10.833802 46 H 7.275056 6.488342 2.666108 8.525868 7.851137 47 H 11.234538 11.094397 4.655269 12.600878 12.476674 48 H 9.697470 8.689218 4.628207 10.915637 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711906 8.835275 0.000000 24 C 7.860896 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229776 8.000697 0.000000 26 C 8.956957 3.029839 11.059243 1.403627 9.169882 27 C 7.984191 3.768228 9.670128 1.403630 7.769359 28 C 10.004144 4.411476 12.148411 2.425153 10.005267 29 C 9.140153 4.951300 10.892671 2.426028 8.733970 30 C 10.089564 5.212499 12.076068 2.799649 9.809666 31 C 11.324982 6.617336 13.335414 4.228188 10.895627 32 H 4.797989 4.233724 4.857399 5.688929 5.924693 33 H 3.247190 3.775444 6.101289 4.632130 3.889984 34 H 2.645731 4.498240 5.139478 5.982687 4.132621 35 H 6.304941 4.871672 5.719045 4.864292 6.452190 36 H 5.961845 5.803169 4.322755 6.375340 6.415585 37 H 6.876251 4.697685 5.948856 5.370270 7.496911 38 H 3.670968 5.579710 5.075817 5.536903 3.128998 39 H 4.553991 7.206646 3.374994 7.310132 4.102682 40 H 4.638244 8.531009 2.164101 9.965666 5.933374 41 H 5.519555 9.390196 2.146743 9.746189 5.203554 42 H 1.080768 6.923085 4.803490 8.248569 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478627 5.778387 8.579161 1.081219 45 H 9.135715 2.738510 11.322701 2.164574 9.573118 46 H 7.326303 4.029114 8.748942 2.148172 7.002279 47 H 10.886901 5.076504 13.148642 3.409850 10.947488 48 H 9.442627 5.892870 11.027641 3.411086 8.807664 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134505 8.076436 7.512868 8.386327 33 H 5.732451 4.912437 6.826552 6.151745 7.009378 34 H 7.025614 6.429294 8.245543 7.742210 8.564274 35 H 6.188027 4.660940 7.125906 5.841590 6.979959 36 H 7.661228 6.340454 8.715632 7.574510 8.680480 37 H 6.510338 5.573597 7.606840 6.817859 7.743625 38 H 6.875142 5.164568 7.722430 6.240671 7.449116 39 H 8.704199 6.881848 9.575608 7.946617 9.241728 40 H 11.150181 10.190962 12.375727 11.515059 12.545950 41 H 11.133138 9.364075 12.047990 10.426532 11.729439 42 H 9.279980 8.532208 10.409079 9.746099 10.623543 43 H 2.927463 4.311188 4.259347 5.312267 5.292575 44 H 9.751023 8.197470 10.478125 9.043608 10.156570 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324298 3.300744 0.000000 34 H 9.927251 2.577938 1.778457 0.000000 35 H 8.219197 3.061658 4.289978 4.727908 0.000000 36 H 9.955387 2.501116 4.743215 4.519875 1.775655 37 H 9.049459 2.483797 4.906069 4.855773 1.774296 38 H 8.614359 4.033245 2.566969 3.473979 3.487209 39 H 10.381479 4.310801 4.507703 4.621125 3.491364 40 H 13.895606 4.521077 6.125969 4.662367 6.452103 41 H 12.859543 5.808990 6.569867 6.159166 5.525983 42 H 11.906772 4.727142 3.640896 2.544184 6.712132 43 H 6.626584 5.172264 4.590866 5.263721 5.934395 44 H 11.148220 6.857776 4.779966 5.184239 7.047468 45 H 4.583063 6.842579 5.943788 7.048332 6.647910 46 H 4.597579 5.563238 4.414495 5.917156 3.817553 47 H 2.673750 8.957177 7.721307 9.091380 8.142043 48 H 2.673390 8.041721 6.638568 8.268442 6.066479 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134725 4.672885 2.394302 0.000000 40 H 4.960397 6.180210 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195816 7.016228 4.496619 5.224579 4.234975 43 H 6.849164 5.674817 6.556679 8.261329 9.376360 44 H 7.091789 8.242653 3.647722 4.459283 6.724884 45 H 7.970244 6.712394 7.409671 9.223323 11.207297 46 H 5.513808 4.974190 4.243832 5.854384 9.416663 47 H 9.700533 8.515489 8.757885 10.637971 13.290569 48 H 7.822003 7.237373 6.325758 7.910757 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433087 7.587722 0.000000 44 H 5.408661 4.166922 9.274825 0.000000 45 H 11.589756 9.338261 2.281058 10.236625 0.000000 46 H 8.334831 7.936929 4.777699 7.401869 4.298911 47 H 13.105126 11.247250 4.716004 11.429508 2.459396 48 H 10.352028 10.137634 6.332121 8.997003 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355875138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813306033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001310 -0.000001737 -0.000001437 2 9 0.000000898 -0.000001230 0.000001117 3 9 -0.000000594 0.000000893 0.000002739 4 8 -0.000000556 0.000000778 0.000000630 5 7 0.000000365 -0.000000561 0.000002384 6 7 0.000000004 -0.000000211 -0.000001449 7 7 -0.000000105 0.000000277 0.000002564 8 7 0.000000309 -0.000000587 0.000004174 9 7 -0.000000822 0.000001252 -0.000003436 10 6 0.000000006 0.000000054 0.000000526 11 6 0.000000212 -0.000000274 -0.000000568 12 6 0.000000518 -0.000000832 0.000001190 13 6 -0.000000144 0.000000278 0.000001244 14 6 -0.000000369 0.000000598 -0.000001261 15 6 0.000000430 -0.000000591 -0.000001188 16 6 0.000000151 -0.000000373 0.000001285 17 6 -0.000000874 0.000001131 0.000001437 18 6 0.000000599 -0.000000669 -0.000001852 19 6 0.000000083 -0.000000178 0.000001836 20 6 -0.000001001 0.000001332 0.000002062 21 6 0.000000404 -0.000000772 0.000003199 22 6 0.000001118 -0.000001592 -0.000001862 23 6 -0.000000587 0.000000658 0.000002223 24 6 0.000000270 -0.000000288 -0.000002240 25 6 -0.000000231 0.000000164 0.000003760 26 6 0.000000625 -0.000000752 -0.000002819 27 6 -0.000000349 0.000000594 -0.000001950 28 6 0.000000356 -0.000000322 -0.000003256 29 6 -0.000000574 0.000000987 -0.000002213 30 6 -0.000000308 0.000000502 -0.000002843 31 6 -0.000000698 0.000000882 -0.000003127 32 1 0.000000530 -0.000000741 -0.000000585 33 1 0.000000576 -0.000000815 0.000000880 34 1 0.000000947 -0.000001350 0.000001149 35 1 -0.000000755 0.000001066 -0.000001326 36 1 -0.000000588 0.000000839 -0.000000896 37 1 -0.000000216 0.000000365 -0.000002098 38 1 -0.000000628 0.000000811 0.000001312 39 1 -0.000001181 0.000001629 0.000001349 40 1 0.000000471 -0.000000695 0.000002010 41 1 -0.000001471 0.000002010 0.000002314 42 1 0.000001067 -0.000001553 0.000003108 43 1 0.000001565 -0.000002123 -0.000002218 44 1 -0.000000585 0.000000709 0.000004278 45 1 0.000001082 -0.000001424 -0.000003067 46 1 -0.000000674 0.000000939 -0.000001459 47 1 0.000000571 -0.000000725 -0.000003629 48 1 -0.000001153 0.000001646 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000029 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.41D-11 DEPred=-1.05D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.96559928D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85326 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 -0.00000 0.00000 0.00000 0.00000 0.01308 D10 -1.01153 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.897039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632354 2.627220 2 9 0 -3.562719 -1.019404 1.751021 3 9 0 -6.953500 -0.906467 -1.481406 4 8 0 -0.769917 0.276146 -1.203108 5 7 0 -2.139467 1.986225 0.764333 6 7 0 1.556500 -1.068162 0.257566 7 7 0 -1.855731 2.696822 -0.348917 8 7 0 -3.727044 3.486196 0.631623 9 7 0 8.614137 0.926815 -1.746319 10 6 0 -1.497960 -0.215953 -0.101459 11 6 0 -0.872968 -1.582242 0.305328 12 6 0 -1.382482 0.793795 1.068558 13 6 0 -2.971772 -0.418658 -0.466350 14 6 0 -0.802238 -2.536005 -0.888555 15 6 0 0.489483 -1.405523 0.914393 16 6 0 -3.934363 -0.804118 0.467456 17 6 0 -3.417748 -0.207608 -1.772131 18 6 0 2.656136 -0.963910 1.077844 19 6 0 -5.274463 -0.974726 0.158341 20 6 0 -4.752252 -0.367595 -2.134349 21 6 0 -3.261663 2.458883 1.325467 22 6 0 2.412125 -1.233169 2.402278 23 6 0 -5.660244 -0.748767 -1.156417 24 6 0 3.943315 -0.572075 0.491429 25 6 0 -2.836602 3.584769 -0.383115 26 6 0 5.139769 -0.644728 1.221763 27 6 0 3.983337 -0.109748 -0.833271 28 6 0 6.342747 -0.258764 0.652455 29 6 0 5.180918 0.277374 -1.414454 30 6 0 6.368270 0.205810 -0.671551 31 6 0 7.606046 0.603011 -1.263890 32 1 0 -1.530797 -2.008692 1.069479 33 1 0 -0.332070 1.063936 1.199509 34 1 0 -1.766373 0.383437 2.001134 35 1 0 -0.133945 -2.135040 -1.652026 36 1 0 -1.794039 -2.674786 -1.326893 37 1 0 -0.424280 -3.510961 -0.570051 38 1 0 -0.985780 1.225730 -1.277547 39 1 0 -2.686389 0.084288 -2.517592 40 1 0 -5.988678 -1.270801 0.917936 41 1 0 -5.088629 -0.201808 -3.152062 42 1 0 -3.687865 2.036014 2.224129 43 1 0 3.095439 -1.208788 3.239827 44 1 0 -2.900942 4.328225 -1.165526 45 1 0 5.137314 -1.016684 2.241306 46 1 0 3.057968 -0.056590 -1.396712 47 1 0 7.264295 -0.319307 1.222367 48 1 0 5.204655 0.636776 -2.438282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545409 4.266740 6.301803 0.000000 5 N 4.998333 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332841 8.687362 3.058259 4.821437 7 N 5.869583 4.597161 6.344562 2.787169 1.350844 8 N 7.094649 4.645480 5.845544 4.734476 2.188133 9 N 9.345174 12.817761 15.677450 9.422257 11.093499 10 C 3.815703 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593702 2.916656 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826795 14 C 3.952758 4.109464 6.391001 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982936 4.293931 16 C 5.235167 1.353516 3.594958 3.737844 3.331036 17 C 6.233379 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255430 9.944755 4.298642 5.639094 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884144 3.517131 5.730076 4.167353 1.340747 22 C 1.712500 6.014034 10.144194 5.040063 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624121 11.079010 5.079910 6.604514 25 C 7.016471 5.126421 6.190823 3.986297 2.087577 26 C 4.702662 8.726615 12.394466 6.453867 7.753608 27 C 4.966884 8.028014 10.984955 4.783212 6.665896 28 C 6.077046 9.995183 13.481953 7.370158 8.774989 29 C 6.285577 9.388986 12.192213 5.954587 7.826577 30 C 6.759460 10.295365 13.392631 7.158297 8.809836 31 C 8.183991 11.681748 14.639201 8.382559 10.049975 32 H 2.797390 2.360487 6.093244 3.311205 4.052524 33 H 3.241214 3.883500 7.410339 2.566105 2.075254 34 H 3.293688 2.292898 6.379516 3.357321 2.058593 35 H 4.400849 4.958010 6.931438 2.533733 5.181286 36 H 4.822378 3.916896 5.456268 3.126043 5.120309 37 H 3.893471 4.630878 7.088347 3.855179 5.911133 38 H 5.144978 4.566560 6.340466 0.976652 2.465485 39 H 6.427112 4.495236 4.501501 2.331854 3.832430 40 H 6.973154 2.577306 2.611602 5.841861 5.044625 41 H 8.347284 5.199720 2.601035 4.762156 5.368724 42 H 5.781112 3.094361 5.749222 4.832961 2.128620 43 H 2.449356 6.825210 11.106873 6.073358 6.613654 44 H 7.958079 6.127098 6.627594 4.578430 3.128764 45 H 4.435178 8.713837 12.651423 6.959222 8.009397 46 H 4.893490 7.393831 10.047833 3.847194 5.988032 47 H 6.780615 10.862498 14.484504 8.413445 9.693091 48 H 7.109494 9.856980 12.293004 6.111565 8.124893 6 7 8 9 10 6 N 0.000000 7 N 5.117250 0.000000 8 N 6.985552 2.255301 0.000000 9 N 7.603008 10.709986 12.826137 0.000000 10 C 3.191377 2.945079 4.383164 10.308540 0.000000 11 C 2.483722 4.438947 5.825915 10.025457 1.556547 12 C 3.572423 2.419651 3.596791 10.386223 1.549796 13 C 4.631539 3.311428 4.125998 11.733794 1.531782 14 C 3.005296 5.365029 6.865299 10.069509 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501214 4.152561 4.298457 12.859308 2.570148 17 C 5.440898 3.591817 4.417905 12.085274 2.544956 18 C 1.375836 5.982771 7.794071 6.859193 4.382546 19 C 6.832322 5.042350 4.745347 14.146971 3.860726 20 C 6.783245 4.579111 4.853180 13.434524 3.840059 21 C 6.065901 2.199278 1.324150 12.361948 3.507351 22 C 2.314976 6.420943 7.943364 7.767969 4.753125 23 C 7.360893 5.196004 4.986908 14.384489 4.326827 24 C 2.449016 6.709754 8.678918 5.391732 5.485054 25 C 6.431141 1.323528 1.353623 11.833954 4.039403 26 C 3.734808 7.910121 9.799652 4.832235 6.781904 27 C 2.828077 6.496626 8.632885 4.832435 5.530954 28 C 4.870238 8.772302 10.743642 3.509834 7.876986 29 C 4.212188 7.516883 9.686834 3.509830 6.824569 30 C 5.063535 8.599036 10.694604 2.592084 7.898130 31 C 6.457914 9.733779 11.846715 1.163544 9.214385 32 H 3.327943 4.925373 5.933719 10.930033 2.141516 33 H 2.999966 2.717625 4.209001 9.419731 2.165626 34 H 4.023513 3.298860 3.917513 11.049600 2.202774 35 H 2.764484 5.292403 7.051504 9.268915 2.819165 36 H 4.039537 5.460258 6.747592 11.021687 2.763189 37 H 3.252032 6.374522 7.830229 10.137577 3.497063 38 H 3.752559 1.945066 4.033505 9.616003 1.929756 39 H 5.199207 3.495494 4.751157 11.358108 2.709281 40 H 7.576732 5.867555 5.275034 15.005666 4.724237 41 H 7.518901 5.168298 5.456332 13.820843 4.711611 42 H 6.403643 3.227065 2.154215 12.974361 3.908375 43 H 3.358867 7.255823 8.682850 7.738119 5.766215 44 H 7.142476 2.102567 2.149697 12.020980 4.873412 45 H 4.093910 8.330790 10.071934 5.636192 7.082131 46 H 2.452411 5.729188 7.918451 5.653347 4.739152 47 H 5.836999 9.733491 11.646475 3.491130 8.862298 48 H 4.845973 7.645803 9.865027 3.491060 7.149332 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060767 0.000000 15 C 1.502818 2.892234 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486854 17 C 3.561090 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404548 5.861329 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851224 5.829260 20 C 4.740912 4.791952 2.440275 4.675106 6.152066 21 C 4.803878 2.523854 3.402188 5.991625 5.401269 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183261 6.522172 24 C 4.924596 5.528362 6.982786 5.318049 3.578056 25 C 5.570262 3.465740 4.006573 6.469774 6.135909 26 C 6.154006 6.680762 8.288422 6.583146 4.722123 27 C 5.200803 5.764144 6.971628 5.365772 4.115869 28 C 7.344292 7.807700 9.382833 7.655804 5.970290 29 C 6.562420 7.036352 8.237094 6.632483 5.501384 30 C 7.522430 7.965416 9.363143 7.679897 6.298551 31 C 8.895586 9.288183 10.656928 8.982958 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618104 34 H 2.745510 1.088790 2.860912 4.219360 3.077380 35 H 2.164019 4.187899 3.522082 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733388 38 H 3.225357 2.418294 2.703001 3.786245 3.728872 39 H 3.746291 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049979 3.426969 5.635895 6.479563 41 H 5.624139 5.704419 3.426537 5.380064 7.007162 42 H 4.969630 2.862384 3.711722 6.238510 5.568646 43 H 4.949647 5.364376 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798621 7.183239 6.978317 45 H 6.339665 6.867380 8.570082 6.883505 4.849147 46 H 4.547176 5.149593 6.111827 4.615941 3.709169 47 H 8.285591 8.719484 10.374908 8.627787 6.868245 48 H 7.027727 7.464112 8.476817 6.967852 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751772 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440332 4.090190 6.840846 4.147675 4.709688 22 C 6.648725 7.243266 1.373378 8.011597 8.523997 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881131 7.709850 1.467735 9.232578 9.085670 25 C 4.603356 4.080346 7.279770 5.198589 4.728395 26 C 9.106825 9.076650 2.508191 10.473585 10.449516 27 C 8.053820 7.461039 2.478592 9.350847 8.835713 28 C 10.293232 10.057261 3.777471 11.649734 11.440154 29 C 9.370142 8.619756 3.758572 10.646897 9.980086 30 C 10.414487 9.856386 4.267150 11.731820 11.230965 31 C 11.754090 11.065236 5.695663 13.054482 12.426879 32 H 2.755097 3.857362 4.315327 3.989272 4.830682 33 H 4.123354 4.468656 3.613355 5.446781 5.718558 34 H 2.909062 4.160998 4.714487 4.188936 5.155749 35 H 4.550465 3.809564 4.075327 5.572134 4.968426 36 H 3.361558 2.986911 5.339842 4.148430 3.837466 37 H 4.552373 4.617141 4.323424 5.521532 5.573071 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651738 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348584 4.590959 7.110545 3.981121 5.089852 43 H 7.567557 8.279112 2.219712 8.922197 9.548594 44 H 5.484117 4.605306 7.995030 5.958818 5.139718 45 H 9.245921 9.484270 2.740925 10.618172 10.833799 46 H 7.275068 6.488347 2.666107 8.525876 7.851138 47 H 11.234540 11.094393 4.655270 12.600880 12.476670 48 H 9.697482 8.689222 4.628207 10.915645 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711895 8.835276 0.000000 24 C 7.860918 2.536322 9.745509 0.000000 25 C 2.089868 7.649842 5.229769 8.000715 0.000000 26 C 8.956965 3.029838 11.059242 1.403628 9.169884 27 C 7.984237 3.768230 9.670130 1.403630 7.769406 28 C 10.004161 4.411477 12.148411 2.425153 10.005278 29 C 9.140204 4.951302 10.892673 2.426029 8.734022 30 C 10.089600 5.212501 12.076069 2.799649 9.809700 31 C 11.325023 6.617338 13.335415 4.228188 10.895666 32 H 4.797984 4.233725 4.857402 5.688929 5.924691 33 H 3.247193 3.775441 6.101288 4.632151 3.889984 34 H 2.645731 4.498242 5.139479 5.982704 4.132621 35 H 6.304935 4.871676 5.719035 4.864288 6.452186 36 H 5.961836 5.803171 4.322748 6.375336 6.415581 37 H 6.876247 4.697688 5.948853 5.370258 7.496908 38 H 3.670966 5.579700 5.075817 5.536908 3.128996 39 H 4.553981 7.206640 3.374994 7.310129 4.102673 40 H 4.638236 8.531014 2.164101 9.965672 5.933370 41 H 5.519542 9.390193 2.146743 9.746185 5.203543 42 H 1.080768 6.923090 4.803476 8.248593 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443519 44 H 3.135220 8.478621 5.778380 8.579177 1.081218 45 H 9.135707 2.738508 11.322701 2.164575 9.573102 46 H 7.326363 4.029116 8.748946 2.148171 7.002344 47 H 10.886909 5.076504 13.148641 3.409850 10.947489 48 H 9.442692 5.892872 11.027644 3.411086 8.807735 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134503 8.076438 7.512865 8.386326 33 H 5.732456 4.912481 6.826564 6.151790 7.009408 34 H 7.025620 6.429327 8.245555 7.742244 8.564298 35 H 6.188033 4.660920 7.125908 5.841571 6.979950 36 H 7.661232 6.340439 8.715633 7.574493 8.680472 37 H 6.510341 5.573565 7.606836 6.817826 7.743606 38 H 6.875137 5.164592 7.722430 6.240696 7.449128 39 H 8.704194 6.881848 9.575603 7.946617 9.241725 40 H 11.150185 10.190970 12.375732 11.515067 12.545956 41 H 11.133133 9.364071 12.047984 10.426528 11.729433 42 H 9.279991 8.532252 10.409099 9.746148 10.623580 43 H 2.927462 4.311192 4.259348 5.312272 5.292578 44 H 9.751023 8.197517 10.478134 9.043661 10.156604 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324330 3.300742 0.000000 34 H 9.927277 2.577937 1.778456 0.000000 35 H 8.219187 3.061659 4.289983 4.727909 0.000000 36 H 9.955377 2.501115 4.743217 4.519874 1.775655 37 H 9.049438 2.483798 4.906071 4.855774 1.774296 38 H 8.614374 4.033245 2.566967 3.473979 3.487209 39 H 10.381477 4.310805 4.507701 4.621126 3.491359 40 H 13.895613 4.521079 6.125969 4.662369 6.452094 41 H 12.859537 5.808994 6.569866 6.159166 5.525974 42 H 11.906813 4.727135 3.640899 2.544183 6.712125 43 H 6.626587 5.172265 4.590860 5.263721 5.934399 44 H 11.148260 6.857774 4.779966 5.184239 7.047463 45 H 4.583062 6.842584 5.943776 7.048327 6.647926 46 H 4.597579 5.563233 4.414555 5.917199 3.817518 47 H 2.673750 8.957179 7.721311 9.091386 8.142050 48 H 2.673390 8.041717 6.638623 8.268485 6.066450 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983685 4.822041 0.000000 39 H 3.134732 4.672887 2.394301 0.000000 40 H 4.960386 6.180206 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303222 42 H 6.195803 7.016221 4.496616 5.224568 4.234963 43 H 6.849166 5.674821 6.556668 8.261323 9.376365 44 H 7.091786 8.242650 3.647721 4.459273 6.724881 45 H 7.970257 6.712412 7.409657 9.223317 11.207300 46 H 5.513782 4.974143 4.243871 5.854388 9.416672 47 H 9.700538 8.515493 8.757879 10.637965 13.290573 48 H 7.821979 7.237329 6.325793 7.910760 11.840345 41 42 43 44 45 41 H 0.000000 42 H 5.989443 0.000000 43 H 10.433083 7.587727 0.000000 44 H 5.408650 4.166922 9.274817 0.000000 45 H 11.589752 9.338256 2.281052 10.236606 0.000000 46 H 8.334829 7.936986 4.777704 7.401936 4.298911 47 H 13.105120 11.247261 4.716003 11.429507 2.459395 48 H 10.352024 10.137695 6.332127 8.997078 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355126965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812557502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001208 -0.000001770 -0.000001438 2 9 0.000000779 -0.000001209 0.000000957 3 9 -0.000000798 0.000000860 0.000002697 4 8 -0.000000546 0.000000763 0.000000462 5 7 0.000000312 -0.000000528 0.000002310 6 7 0.000000349 -0.000000076 -0.000001372 7 7 -0.000000304 0.000000071 0.000002860 8 7 0.000000201 -0.000000305 0.000004023 9 7 -0.000000781 0.000001273 -0.000003472 10 6 -0.000000088 -0.000000037 0.000000750 11 6 0.000000106 -0.000000111 -0.000000692 12 6 0.000000522 -0.000000601 0.000001237 13 6 -0.000000273 0.000000248 0.000000966 14 6 -0.000000392 0.000000478 -0.000001287 15 6 0.000000502 -0.000000664 -0.000000975 16 6 0.000000314 -0.000000397 0.000001490 17 6 -0.000000770 0.000001097 0.000001594 18 6 0.000000395 -0.000000765 -0.000001916 19 6 0.000000112 -0.000000192 0.000001936 20 6 -0.000001029 0.000001337 0.000002023 21 6 0.000000931 -0.000001189 0.000003195 22 6 0.000001220 -0.000001554 -0.000001976 23 6 -0.000000401 0.000000731 0.000002170 24 6 0.000000259 -0.000000287 -0.000002187 25 6 -0.000000215 0.000000254 0.000003727 26 6 0.000000646 -0.000000758 -0.000002856 27 6 -0.000000399 0.000000620 -0.000001995 28 6 0.000000262 -0.000000386 -0.000003148 29 6 -0.000000608 0.000000977 -0.000002159 30 6 -0.000000184 0.000000577 -0.000002963 31 6 -0.000000844 0.000000836 -0.000003041 32 1 0.000000566 -0.000000740 -0.000000562 33 1 0.000000541 -0.000000803 0.000000911 34 1 0.000000944 -0.000001394 0.000001070 35 1 -0.000000726 0.000001103 -0.000001321 36 1 -0.000000575 0.000000846 -0.000000884 37 1 -0.000000220 0.000000358 -0.000002095 38 1 -0.000000593 0.000000841 0.000001299 39 1 -0.000001181 0.000001601 0.000001378 40 1 0.000000450 -0.000000700 0.000002045 41 1 -0.000001494 0.000002008 0.000002286 42 1 0.000000985 -0.000001480 0.000003139 43 1 0.000001568 -0.000002110 -0.000002265 44 1 -0.000000614 0.000000742 0.000004249 45 1 0.000001080 -0.000001464 -0.000003077 46 1 -0.000000626 0.000000967 -0.000001456 47 1 0.000000591 -0.000000758 -0.000003607 48 1 -0.000001185 0.000001690 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000046 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.96D-11 DEPred=-4.90D-12 R= 3.99D+00 Trust test= 3.99D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.72121310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.329973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632402 2.627215 2 9 0 -3.562711 -1.019375 1.751036 3 9 0 -6.953517 -0.906454 -1.481364 4 8 0 -0.769922 0.276105 -1.203139 5 7 0 -2.139434 1.986226 0.764293 6 7 0 1.556491 -1.068168 0.257568 7 7 0 -1.855705 2.696802 -0.348971 8 7 0 -3.726982 3.486229 0.631592 9 7 0 8.614111 0.926904 -1.746282 10 6 0 -1.497959 -0.215971 -0.101474 11 6 0 -0.872975 -1.582259 0.305329 12 6 0 -1.382460 0.793792 1.068528 13 6 0 -2.971776 -0.418669 -0.466349 14 6 0 -0.802251 -2.536037 -0.888544 15 6 0 0.489477 -1.405543 0.914393 16 6 0 -3.934363 -0.804105 0.467471 17 6 0 -3.417761 -0.207637 -1.772131 18 6 0 2.656128 -0.963928 1.077845 19 6 0 -5.274467 -0.974703 0.158370 20 6 0 -4.752270 -0.367616 -2.134335 21 6 0 -3.261609 2.458916 1.325442 22 6 0 2.412123 -1.233210 2.402275 23 6 0 -5.660256 -0.748762 -1.156389 24 6 0 3.943304 -0.572075 0.491435 25 6 0 -2.836558 3.584769 -0.383163 26 6 0 5.139767 -0.644791 1.221748 27 6 0 3.983313 -0.109665 -0.833237 28 6 0 6.342741 -0.258804 0.652448 29 6 0 5.180890 0.277480 -1.414411 30 6 0 6.368251 0.205855 -0.671528 31 6 0 7.606023 0.603080 -1.263859 32 1 0 -1.530807 -2.008696 1.069484 33 1 0 -0.332044 1.063923 1.199469 34 1 0 -1.766350 0.383449 2.001111 35 1 0 -0.133950 -2.135087 -1.652016 36 1 0 -1.794051 -2.674812 -1.326884 37 1 0 -0.424305 -3.510994 -0.570026 38 1 0 -0.985776 1.225690 -1.277587 39 1 0 -2.686404 0.084239 -2.517601 40 1 0 -5.988679 -1.270759 0.917976 41 1 0 -5.088653 -0.201843 -3.152048 42 1 0 -3.687803 2.036070 2.224120 43 1 0 3.095440 -1.208835 3.239822 44 1 0 -2.900897 4.328214 -1.165584 45 1 0 5.137320 -1.016816 2.241266 46 1 0 3.057937 -0.056460 -1.396662 47 1 0 7.264297 -0.319396 1.222343 48 1 0 5.204618 0.636948 -2.438217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545434 4.266742 6.301802 0.000000 5 N 4.998361 3.468864 6.048634 2.944634 0.000000 6 N 2.562168 5.332828 8.687363 3.058256 4.821406 7 N 5.869616 4.597159 6.344561 2.787168 1.350844 8 N 7.094674 4.645493 5.845577 4.734484 2.188133 9 N 9.345171 12.817732 15.677450 9.422241 11.093416 10 C 3.815718 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105091 6.373537 2.395748 3.814270 12 C 3.593729 2.916657 6.358417 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826799 14 C 3.952744 4.109476 6.391014 2.829868 4.997078 15 C 1.749150 4.155638 7.834979 2.982946 4.293926 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233386 3.618374 3.615863 2.751147 3.588955 18 C 2.536709 6.255416 9.944754 4.298649 5.639073 19 C 6.554954 2.338522 2.347892 4.869204 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557360 21 C 5.884166 3.517143 5.730101 4.167360 1.340747 22 C 1.712500 6.014024 10.144192 5.040084 5.810716 23 C 7.506173 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624102 11.079009 5.079909 6.604472 25 C 7.016502 5.126426 6.190839 3.986302 2.087577 26 C 4.702662 8.726603 12.394467 6.453878 7.753598 27 C 4.966882 8.027984 10.984953 4.783188 6.665800 28 C 6.077045 9.995166 13.481954 7.370163 8.774963 29 C 6.285574 9.388954 12.192212 5.954562 7.826475 30 C 6.759458 10.295340 13.392631 7.158286 8.809768 31 C 8.183988 11.681720 14.639202 8.382545 10.049897 32 H 2.797385 2.360488 6.093238 3.311205 4.052527 33 H 3.241248 3.883499 7.410341 2.566109 2.075254 34 H 3.293709 2.292894 6.379513 3.357322 2.058593 35 H 4.400834 4.958022 6.931462 2.533732 5.181287 36 H 4.822367 3.916915 5.456285 3.126030 5.120312 37 H 3.893446 4.630884 7.088355 3.855178 5.911134 38 H 5.145007 4.566560 6.340465 0.976652 2.465485 39 H 6.427122 4.495236 4.501501 2.331851 3.832435 40 H 6.973146 2.577305 2.611602 5.841861 5.044627 41 H 8.347288 5.199720 2.601035 4.762155 5.368730 42 H 5.781130 3.094382 5.749256 4.832971 2.128620 43 H 2.449358 6.825200 11.106870 6.073382 6.613665 44 H 7.958111 6.127102 6.627609 4.578434 3.128764 45 H 4.435177 8.713833 12.651423 6.959244 8.009424 46 H 4.893488 7.393794 10.047829 3.847148 5.987901 47 H 6.780615 10.862486 14.484506 8.413457 9.693084 48 H 7.109491 9.856942 12.293002 6.111526 8.124760 6 7 8 9 10 6 N 0.000000 7 N 5.117223 0.000000 8 N 6.985522 2.255300 0.000000 9 N 7.603008 10.709905 12.826029 0.000000 10 C 3.191366 2.945078 4.383174 10.308516 0.000000 11 C 2.483722 4.438945 5.825923 10.025458 1.556547 12 C 3.572392 2.419652 3.596792 10.386160 1.549796 13 C 4.631534 3.311427 4.126020 11.733779 1.531782 14 C 3.005307 5.365026 6.865315 10.069536 2.546801 15 C 1.297598 4.891340 6.464359 8.861670 2.529223 16 C 5.501206 4.152559 4.298477 12.859289 2.570149 17 C 5.440898 3.591819 4.417934 12.085272 2.544956 18 C 1.375835 5.982758 7.794045 6.859191 4.382542 19 C 6.832317 5.042349 4.745373 14.146957 3.860726 20 C 6.783247 4.579112 4.853214 13.434527 3.840060 21 C 6.065869 2.199277 1.324150 12.361848 3.507360 22 C 2.314976 6.420958 7.943364 7.767965 4.753133 23 C 7.360892 5.196003 4.986940 14.384485 4.326827 24 C 2.449016 6.709720 8.678869 5.391731 5.485042 25 C 6.431115 1.323528 1.353623 11.833856 4.039408 26 C 3.734804 7.910122 9.799636 4.832235 6.781903 27 C 2.828082 6.496530 8.632776 4.832434 5.530924 28 C 4.870235 8.772284 10.743605 3.509834 7.876980 29 C 4.212191 7.516778 9.686712 3.509828 6.824538 30 C 5.063536 8.598972 10.694518 2.592083 7.898111 31 C 6.457914 9.733704 11.846616 1.163544 9.214362 32 H 3.327944 4.925372 5.933729 10.930035 2.141515 33 H 2.999926 2.717628 4.208997 9.419656 2.165626 34 H 4.023482 3.298860 3.917513 11.049537 2.202772 35 H 2.764492 5.292402 7.051521 9.268940 2.819168 36 H 4.039545 5.460252 6.747613 11.021711 2.763187 37 H 3.252055 6.374520 7.830242 10.137627 3.497063 38 H 3.752547 1.945064 4.033511 9.615965 1.929756 39 H 5.199208 3.495497 4.751185 11.358110 2.709280 40 H 7.576725 5.867553 5.275057 15.005648 4.724238 41 H 7.518905 5.168301 5.456368 13.820853 4.711612 42 H 6.403612 3.227065 2.154214 12.974261 3.908388 43 H 3.358867 7.255844 8.682853 7.738111 5.766225 44 H 7.142452 2.102567 2.149697 12.020879 4.873416 45 H 4.093902 8.330828 10.071957 5.636193 7.082140 46 H 2.452421 5.729047 7.918307 5.653346 4.739107 47 H 5.836995 9.733495 11.646459 3.491131 8.862298 48 H 4.845979 7.645659 9.864868 3.491059 7.149291 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520792 2.520285 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827335 4.486850 17 C 3.561089 3.635196 1.395887 3.611519 4.890695 18 C 3.665199 4.404527 5.861326 4.277686 2.217232 19 C 4.445655 4.370775 2.449864 4.851238 5.829257 20 C 4.740912 4.791953 2.440275 4.675115 6.152068 21 C 4.803884 2.523855 3.402207 5.991638 5.401264 22 C 3.912913 4.504051 6.154579 4.781113 2.437224 23 C 5.074386 5.062536 2.795182 5.183272 6.522171 24 C 4.924596 5.528326 6.982779 5.318061 3.578056 25 C 5.570266 3.465741 4.006584 6.469782 6.135909 26 C 6.154002 6.680752 8.288422 6.583139 4.722119 27 C 5.200808 5.764067 6.971610 5.365814 4.115872 28 C 7.344289 7.807677 9.382830 7.655805 5.970287 29 C 6.562425 7.036273 8.237075 6.632525 5.501387 30 C 7.522430 7.965362 9.363132 7.679919 6.298551 31 C 8.895587 9.288124 10.656915 8.982983 7.708734 32 H 1.094772 2.806412 2.638818 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618096 34 H 2.745507 1.088790 2.860910 4.219359 3.077370 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703002 3.786242 3.728879 39 H 3.746288 3.881245 2.131194 3.615206 4.907571 40 H 5.161666 5.049979 3.426969 5.635910 6.479559 41 H 5.624139 5.704421 3.426538 5.380071 7.007165 42 H 4.969641 2.862386 3.711747 6.238530 5.568641 43 H 4.949648 5.364384 7.153403 5.830682 3.498193 44 H 6.419482 4.448489 4.798630 7.183245 6.978318 45 H 6.339655 6.867398 8.570087 6.883476 4.849139 46 H 4.547186 5.149487 6.111801 4.616008 3.709176 47 H 8.285586 8.719476 10.374909 8.627777 6.868242 48 H 7.027735 7.464011 8.476792 6.967911 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620625 6.751775 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440351 4.090213 6.840817 4.147697 4.709715 22 C 6.648720 7.243273 1.373378 8.011591 8.524002 23 C 2.370378 2.387622 8.613962 1.388696 1.387837 24 C 7.881119 7.709851 1.467735 9.232569 9.085674 25 C 4.603365 4.080364 7.279752 5.198600 4.728414 26 C 9.106819 9.076657 2.508191 10.473580 10.449522 27 C 8.053799 7.461033 2.478592 9.350832 8.835712 28 C 10.293223 10.057266 3.777470 11.649727 11.440160 29 C 9.370120 8.619751 3.758571 10.646882 9.980086 30 C 10.414471 9.856385 4.267149 11.731808 11.230969 31 C 11.754071 11.065235 5.695661 13.054469 12.426882 32 H 2.755094 3.857355 4.315326 3.989268 4.830675 33 H 4.123354 4.468659 3.613329 5.446781 5.718561 34 H 2.909057 4.160996 4.714463 4.188932 5.155747 35 H 4.550481 3.809581 4.075327 5.572154 4.968447 36 H 3.361576 2.986910 5.339845 4.148451 3.837472 37 H 4.552379 4.617142 4.323435 5.521540 5.573075 38 H 3.982394 2.865929 4.858596 5.029570 4.178411 39 H 3.355178 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167045 8.857449 3.404513 1.084608 42 H 3.348612 4.590987 7.110513 3.981153 5.089885 43 H 7.567553 8.279121 2.219711 8.922191 9.548600 44 H 5.484125 4.605322 7.995016 5.958827 5.139736 45 H 9.245920 9.484278 2.740923 10.618170 10.833805 46 H 7.275041 6.488335 2.666108 8.525857 7.851134 47 H 11.234535 11.094401 4.655269 12.600876 12.476678 48 H 9.697455 8.689212 4.628206 10.915626 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711920 8.835275 0.000000 24 C 7.860868 2.536321 9.745507 0.000000 25 C 2.089868 7.649852 5.229784 8.000675 0.000000 26 C 8.956946 3.029839 11.059243 1.403627 9.169879 27 C 7.984134 3.768226 9.670124 1.403630 7.769301 28 C 10.004123 4.411476 12.148411 2.425152 10.005252 29 C 9.140091 4.951298 10.892668 2.426028 8.733906 30 C 10.089519 5.212497 12.076066 2.799648 9.809624 31 C 11.324931 6.617334 13.335412 4.228187 10.895577 32 H 4.797994 4.233723 4.857396 5.688929 5.924696 33 H 3.247187 3.775449 6.101289 4.632105 3.889984 34 H 2.645731 4.498239 5.139476 5.982666 4.132621 35 H 6.304948 4.871668 5.719057 4.864297 6.452196 36 H 5.961856 5.803167 4.322763 6.375345 6.415589 37 H 6.876258 4.697680 5.948860 5.370284 7.496915 38 H 3.670971 5.579722 5.075817 5.536897 3.129000 39 H 4.554002 7.206652 3.374994 7.310135 4.102692 40 H 4.638255 8.531004 2.164101 9.965660 5.933379 41 H 5.519569 9.390200 2.146743 9.746193 5.203564 42 H 1.080768 6.923080 4.803509 8.248540 3.149763 43 H 7.584808 1.081203 9.808188 2.945840 8.443533 44 H 3.135220 8.478634 5.778394 8.579140 1.081219 45 H 9.135725 2.738513 11.322702 2.164574 9.573137 46 H 7.326229 4.029111 8.748937 2.148172 7.002199 47 H 10.886889 5.076504 13.148643 3.409850 10.947485 48 H 9.442547 5.892867 11.027636 3.411086 8.807576 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810285 6.134508 8.076435 7.512871 8.386327 33 H 5.732445 4.912383 6.826537 6.151691 7.009342 34 H 7.025606 6.429255 8.245529 7.742168 8.564244 35 H 6.188020 4.660964 7.125904 5.841615 6.979970 36 H 7.661224 6.340474 8.715632 7.574530 8.680491 37 H 6.510336 5.573636 7.606845 6.817898 7.743648 38 H 6.875148 5.164539 7.722430 6.240641 7.449100 39 H 8.704205 6.881846 9.575613 7.946615 9.241729 40 H 11.150176 10.190952 12.375721 11.515049 12.545941 41 H 11.133143 9.364077 12.047996 10.426536 11.729443 42 H 9.279966 8.532153 10.409055 9.746039 10.623497 43 H 2.927464 4.311183 4.259346 5.312261 5.292571 44 H 9.751022 8.197413 10.478112 9.043542 10.156527 45 H 1.085277 3.406938 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324259 3.300745 0.000000 34 H 9.927218 2.577938 1.778457 0.000000 35 H 8.219210 3.061658 4.289973 4.727906 0.000000 36 H 9.955398 2.501118 4.743212 4.519876 1.775655 37 H 9.049485 2.483796 4.906066 4.855771 1.774297 38 H 8.614340 4.033244 2.566971 3.473979 3.487209 39 H 10.381480 4.310797 4.507705 4.621124 3.491371 40 H 13.895597 4.521076 6.125969 4.662365 6.452114 41 H 12.859547 5.808986 6.569869 6.159165 5.525994 42 H 11.906720 4.727150 3.640893 2.544184 6.712142 43 H 6.626579 5.172263 4.590873 5.263722 5.934389 44 H 11.148169 6.857778 4.779967 5.184239 7.047473 45 H 4.583063 6.842574 5.943801 7.048339 6.647891 46 H 4.597578 5.563243 4.414422 5.917104 3.817595 47 H 2.673750 8.957174 7.721302 9.091373 8.142035 48 H 2.673389 8.041726 6.638501 8.268391 6.066514 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983674 4.822040 0.000000 39 H 3.134720 4.672884 2.394302 0.000000 40 H 4.960409 6.180215 6.006812 4.954214 0.000000 41 H 4.505686 6.274827 4.731284 2.501033 4.303223 42 H 6.195832 7.016238 4.496623 5.224592 4.234993 43 H 6.849161 5.674811 6.556693 8.261337 9.376354 44 H 7.091792 8.242656 3.647724 4.459291 6.724888 45 H 7.970229 6.712374 7.409688 9.223329 11.207294 46 H 5.513839 4.974247 4.243784 5.854379 9.416651 47 H 9.700527 8.515485 8.757891 10.637978 13.290565 48 H 7.822032 7.237426 6.325714 7.910753 11.840324 41 42 43 44 45 41 H 0.000000 42 H 5.989475 0.000000 43 H 10.433092 7.587717 0.000000 44 H 5.408672 4.166922 9.274836 0.000000 45 H 11.589760 9.338266 2.281066 10.236646 0.000000 46 H 8.334833 7.936860 4.777694 7.401788 4.298912 47 H 13.105132 11.247235 4.716005 11.429508 2.459397 48 H 10.352031 10.137558 6.332114 8.996912 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357288932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814720276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3370 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2250 2165. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001431 -0.000001699 -0.000001257 2 9 0.000000979 -0.000001223 0.000001159 3 9 -0.000000526 0.000000914 0.000002738 4 8 -0.000000600 0.000000823 0.000000818 5 7 0.000000345 -0.000000459 0.000002380 6 7 -0.000000152 -0.000000324 -0.000001506 7 7 -0.000000072 0.000000317 0.000002554 8 7 0.000000220 -0.000000754 0.000004330 9 7 -0.000000803 0.000001240 -0.000003423 10 6 -0.000000063 0.000000211 0.000000311 11 6 0.000000242 -0.000000480 -0.000000520 12 6 0.000000412 -0.000000931 0.000001179 13 6 -0.000000168 0.000000218 0.000001534 14 6 -0.000000368 0.000000754 -0.000001243 15 6 0.000000412 -0.000000521 -0.000001487 16 6 0.000000242 -0.000000285 0.000000991 17 6 -0.000000834 0.000001138 0.000001492 18 6 0.000000796 -0.000000542 -0.000001735 19 6 0.000000092 -0.000000182 0.000001833 20 6 -0.000000876 0.000001369 0.000001989 21 6 0.000000204 -0.000000629 0.000003220 22 6 0.000001053 -0.000001621 -0.000001929 23 6 -0.000000797 0.000000566 0.000002345 24 6 0.000000177 -0.000000317 -0.000002262 25 6 -0.000000005 0.000000103 0.000003613 26 6 0.000000480 -0.000000776 -0.000002772 27 6 -0.000000354 0.000000518 -0.000001796 28 6 0.000000465 -0.000000279 -0.000003284 29 6 -0.000000665 0.000001015 -0.000002348 30 6 -0.000000365 0.000000442 -0.000002706 31 6 -0.000000480 0.000000960 -0.000003257 32 1 0.000000498 -0.000000752 -0.000000597 33 1 0.000000609 -0.000000852 0.000000850 34 1 0.000001001 -0.000001276 0.000001182 35 1 -0.000000785 0.000001026 -0.000001321 36 1 -0.000000592 0.000000834 -0.000000904 37 1 -0.000000198 0.000000339 -0.000002096 38 1 -0.000000621 0.000000755 0.000001297 39 1 -0.000001216 0.000001644 0.000001299 40 1 0.000000466 -0.000000690 0.000001980 41 1 -0.000001468 0.000002011 0.000002319 42 1 0.000001130 -0.000001617 0.000003086 43 1 0.000001517 -0.000002152 -0.000002202 44 1 -0.000000597 0.000000715 0.000004291 45 1 0.000001093 -0.000001394 -0.000003087 46 1 -0.000000706 0.000000926 -0.000001453 47 1 0.000000568 -0.000000711 -0.000003644 48 1 -0.000001122 0.000001627 -0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004330 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000069 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.41D-11 DEPred=-2.33D-11 R= 6.05D-01 Trust test= 6.05D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.50018785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41904 0.58096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 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-0.00000 -0.00160 D96 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.992349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632372 2.627218 2 9 0 -3.562716 -1.019391 1.751027 3 9 0 -6.953507 -0.906463 -1.481389 4 8 0 -0.769919 0.276130 -1.203120 5 7 0 -2.139454 1.986226 0.764317 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855721 2.696815 -0.348939 8 7 0 -3.727021 3.486208 0.631609 9 7 0 8.614128 0.926849 -1.746305 10 6 0 -1.497960 -0.215959 -0.101465 11 6 0 -0.872971 -1.582248 0.305329 12 6 0 -1.382473 0.793795 1.068546 13 6 0 -2.971774 -0.418662 -0.466349 14 6 0 -0.802243 -2.536017 -0.888550 15 6 0 0.489481 -1.405530 0.914393 16 6 0 -3.934363 -0.804113 0.467462 17 6 0 -3.417753 -0.207620 -1.772131 18 6 0 2.656133 -0.963916 1.077845 19 6 0 -5.274464 -0.974717 0.158353 20 6 0 -4.752259 -0.367605 -2.134344 21 6 0 -3.261643 2.458895 1.325456 22 6 0 2.412125 -1.233184 2.402277 23 6 0 -5.660249 -0.748766 -1.156406 24 6 0 3.943310 -0.572075 0.491431 25 6 0 -2.836586 3.584769 -0.383134 26 6 0 5.139769 -0.644756 1.221756 27 6 0 3.983328 -0.109712 -0.833256 28 6 0 6.342745 -0.258784 0.652451 29 6 0 5.180907 0.277419 -1.414436 30 6 0 6.368263 0.205828 -0.671542 31 6 0 7.606038 0.603037 -1.263878 32 1 0 -1.530801 -2.008693 1.069482 33 1 0 -0.332060 1.063932 1.199493 34 1 0 -1.766364 0.383443 2.001125 35 1 0 -0.133947 -2.135058 -1.652022 36 1 0 -1.794044 -2.674796 -1.326889 37 1 0 -0.424290 -3.510974 -0.570040 38 1 0 -0.985779 1.225715 -1.277563 39 1 0 -2.686395 0.084267 -2.517596 40 1 0 -5.988678 -1.270784 0.917952 41 1 0 -5.088638 -0.201824 -3.152057 42 1 0 -3.687842 2.036036 2.224125 43 1 0 3.095440 -1.208805 3.239825 44 1 0 -2.900926 4.328220 -1.165550 45 1 0 5.137317 -1.016743 2.241288 46 1 0 3.057955 -0.056533 -1.396690 47 1 0 7.264297 -0.319349 1.222355 48 1 0 5.204640 0.636850 -2.438254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545419 4.266741 6.301802 0.000000 5 N 4.998344 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332836 8.687363 3.058258 4.821426 7 N 5.869596 4.597159 6.344562 2.787169 1.350844 8 N 7.094659 4.645484 5.845557 4.734479 2.188133 9 N 9.345173 12.817750 15.677450 9.422251 11.093468 10 C 3.815709 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593713 2.916656 6.358416 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109469 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255425 9.944755 4.298645 5.639086 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884152 3.517134 5.730085 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040072 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624114 11.079010 5.079910 6.604498 25 C 7.016483 5.126422 6.190829 3.986299 2.087577 26 C 4.702662 8.726611 12.394467 6.453873 7.753606 27 C 4.966883 8.028002 10.984955 4.783203 6.665857 28 C 6.077045 9.995177 13.481954 7.370161 8.774981 29 C 6.285576 9.388973 12.192213 5.954577 7.826536 30 C 6.759459 10.295356 13.392632 7.158293 8.809810 31 C 8.183990 11.681738 14.639202 8.382554 10.049945 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241227 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292896 6.379515 3.357321 2.058593 35 H 4.400843 4.958015 6.931447 2.533732 5.181287 36 H 4.822374 3.916904 5.456274 3.126038 5.120310 37 H 3.893461 4.630881 7.088350 3.855179 5.911134 38 H 5.144990 4.566560 6.340466 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832433 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781119 3.094367 5.749235 4.832965 2.128620 43 H 2.449357 6.825206 11.106872 6.073368 6.613659 44 H 7.958092 6.127099 6.627600 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959232 8.009411 46 H 4.893489 7.393816 10.047831 3.847175 5.987978 47 H 6.780615 10.862494 14.484505 8.413451 9.693091 48 H 7.109492 9.856965 12.293004 6.111549 8.124839 6 7 8 9 10 6 N 0.000000 7 N 5.117240 0.000000 8 N 6.985540 2.255300 0.000000 9 N 7.603008 10.709956 12.826097 0.000000 10 C 3.191373 2.945079 4.383168 10.308532 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572411 2.419651 3.596792 10.386199 1.549796 13 C 4.631537 3.311428 4.126006 11.733789 1.531782 14 C 3.005300 5.365028 6.865305 10.069519 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152560 4.298463 12.859301 2.570149 17 C 5.440898 3.591819 4.417916 12.085274 2.544956 18 C 1.375836 5.982766 7.794061 6.859192 4.382545 19 C 6.832320 5.042350 4.745356 14.146966 3.860726 20 C 6.783245 4.579112 4.853193 13.434526 3.840059 21 C 6.065889 2.199277 1.324150 12.361910 3.507354 22 C 2.314976 6.420949 7.943365 7.767967 4.753129 23 C 7.360893 5.196004 4.986920 14.384487 4.326827 24 C 2.449016 6.709742 8.678900 5.391732 5.485049 25 C 6.431131 1.323528 1.353623 11.833918 4.039405 26 C 3.734806 7.910124 9.799649 4.832235 6.781904 27 C 2.828080 6.496587 8.632841 4.832435 5.530942 28 C 4.870237 8.772297 10.743631 3.509834 7.876984 29 C 4.212189 7.516841 9.686786 3.509829 6.824557 30 C 5.063536 8.599012 10.694572 2.592083 7.898123 31 C 6.457914 9.733751 11.846678 1.163544 9.214376 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999950 2.717626 4.209000 9.419702 2.165626 34 H 4.023500 3.298860 3.917513 11.049576 2.202773 35 H 2.764487 5.292403 7.051510 9.268925 2.819166 36 H 4.039540 5.460256 6.747599 11.021696 2.763188 37 H 3.252041 6.374521 7.830233 10.137596 3.497063 38 H 3.752555 1.945065 4.033507 9.615989 1.929756 39 H 5.199207 3.495497 4.751168 11.358109 2.709281 40 H 7.576729 5.867554 5.275041 15.005659 4.724238 41 H 7.518902 5.168300 5.456346 13.820847 4.711611 42 H 6.403631 3.227065 2.154215 12.974323 3.908379 43 H 3.358867 7.255832 8.682852 7.738115 5.766219 44 H 7.142467 2.102567 2.149697 12.020942 4.873413 45 H 4.093907 8.330809 10.071948 5.636192 7.082136 46 H 2.452415 5.729129 7.918391 5.653346 4.739133 47 H 5.836997 9.733496 11.646473 3.491130 8.862299 48 H 4.845975 7.645744 9.864963 3.491060 7.149316 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827328 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404540 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401267 22 C 3.912913 4.504049 6.154578 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528348 6.982784 5.318053 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154004 6.680760 8.288422 6.583142 4.722121 27 C 5.200805 5.764113 6.971621 5.365790 4.115870 28 C 7.344291 7.807692 9.382832 7.655803 5.970288 29 C 6.562422 7.036320 8.237087 6.632500 5.501385 30 C 7.522430 7.965395 9.363139 7.679906 6.298551 31 C 8.895587 9.288160 10.656923 8.982968 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077376 35 H 2.164018 4.187898 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568644 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339661 6.867389 8.570085 6.883491 4.849143 46 H 4.547181 5.149549 6.111816 4.615969 3.709172 47 H 8.285589 8.719483 10.374909 8.627781 6.868244 48 H 7.027731 7.464070 8.476807 6.967877 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090199 6.840835 4.147682 4.709698 22 C 6.648723 7.243268 1.373378 8.011595 8.523999 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709851 1.467735 9.232574 9.085672 25 C 4.603358 4.080353 7.279763 5.198593 4.728403 26 C 9.106823 9.076653 2.508191 10.473584 10.449519 27 C 8.053812 7.461036 2.478592 9.350841 8.835712 28 C 10.293229 10.057263 3.777470 11.649732 11.440157 29 C 9.370134 8.619754 3.758572 10.646891 9.980086 30 C 10.414481 9.856386 4.267149 11.731816 11.230967 31 C 11.754083 11.065236 5.695662 13.054477 12.426880 32 H 2.755096 3.857359 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613345 5.446781 5.718560 34 H 2.909060 4.160998 4.714478 4.188935 5.155749 35 H 4.550472 3.809570 4.075327 5.572142 4.968434 36 H 3.361565 2.986910 5.339843 4.148438 3.837467 37 H 4.552376 4.617141 4.323428 5.521535 5.573072 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355177 1.084343 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590969 7.110533 3.981132 5.089864 43 H 7.567556 8.279116 2.219712 8.922195 9.548596 44 H 5.484119 4.605313 7.995025 5.958821 5.139725 45 H 9.245921 9.484273 2.740924 10.618172 10.833801 46 H 7.275057 6.488342 2.666108 8.525868 7.851136 47 H 11.234539 11.094396 4.655269 12.600879 12.476674 48 H 9.697471 8.689218 4.628206 10.915638 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711904 8.835276 0.000000 24 C 7.860899 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229775 8.000700 0.000000 26 C 8.956960 3.029839 11.059243 1.403627 9.169885 27 C 7.984196 3.768228 9.670128 1.403630 7.769364 28 C 10.004149 4.411477 12.148412 2.425153 10.005271 29 C 9.140159 4.951300 10.892671 2.426028 8.733976 30 C 10.089569 5.212499 12.076068 2.799649 9.809672 31 C 11.324988 6.617336 13.335414 4.228187 10.895633 32 H 4.797988 4.233724 4.857400 5.688929 5.924693 33 H 3.247191 3.775444 6.101289 4.632134 3.889984 34 H 2.645731 4.498241 5.139478 5.982689 4.132621 35 H 6.304940 4.871673 5.719043 4.864291 6.452189 36 H 5.961843 5.803169 4.322753 6.375340 6.415584 37 H 6.876250 4.697685 5.948855 5.370268 7.496910 38 H 3.670968 5.579709 5.075817 5.536904 3.128997 39 H 4.553989 7.206645 3.374994 7.310132 4.102681 40 H 4.638242 8.531010 2.164101 9.965667 5.933373 41 H 5.519553 9.390195 2.146743 9.746188 5.203552 42 H 1.080768 6.923086 4.803488 8.248573 3.149764 43 H 7.584810 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478627 5.778385 8.579164 1.081219 45 H 9.135718 2.738510 11.322701 2.164574 9.573120 46 H 7.326307 4.029114 8.748942 2.148171 7.002284 47 H 10.886905 5.076504 13.148642 3.409850 10.947491 48 H 9.442633 5.892870 11.027641 3.411086 8.807670 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732454 4.912441 6.826555 6.151750 7.009382 34 H 7.025616 6.429298 8.245546 7.742213 8.564277 35 H 6.188027 4.660939 7.125906 5.841589 6.979958 36 H 7.661228 6.340454 8.715632 7.574509 8.680479 37 H 6.510337 5.573595 7.606838 6.817856 7.743622 38 H 6.875143 5.164570 7.722432 6.240674 7.449118 39 H 8.704199 6.881848 9.575607 7.946616 9.241727 40 H 11.150182 10.190963 12.375728 11.515060 12.545950 41 H 11.133137 9.364074 12.047989 10.426531 11.729438 42 H 9.279984 8.532212 10.409084 9.746105 10.623549 43 H 2.927463 4.311188 4.259347 5.312267 5.292575 44 H 9.751026 8.197475 10.478129 9.043614 10.156575 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324302 3.300743 0.000000 34 H 9.927254 2.577938 1.778457 0.000000 35 H 8.219196 3.061658 4.289979 4.727908 0.000000 36 H 9.955385 2.501116 4.743215 4.519875 1.775655 37 H 9.049456 2.483797 4.906069 4.855773 1.774296 38 H 8.614361 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310801 4.507703 4.621126 3.491363 40 H 13.895607 4.521078 6.125969 4.662368 6.452102 41 H 12.859542 5.808990 6.569867 6.159166 5.525981 42 H 11.906778 4.727140 3.640897 2.544184 6.712131 43 H 6.626584 5.172264 4.590865 5.263721 5.934395 44 H 11.148226 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842580 5.943789 7.048333 6.647911 46 H 4.597579 5.563238 4.414500 5.917160 3.817551 47 H 2.673750 8.957176 7.721310 9.091383 8.142043 48 H 2.673390 8.041721 6.638573 8.268446 6.066477 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822040 0.000000 39 H 3.134726 4.672885 2.394301 0.000000 40 H 4.960395 6.180210 6.006813 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195813 7.016227 4.496619 5.224577 4.234973 43 H 6.849164 5.674817 6.556678 8.261328 9.376361 44 H 7.091788 8.242653 3.647722 4.459281 6.724883 45 H 7.970244 6.712394 7.409671 9.223322 11.207298 46 H 5.513807 4.974187 4.243834 5.854384 9.416663 47 H 9.700532 8.515487 8.757886 10.637971 13.290570 48 H 7.822002 7.237369 6.325761 7.910757 11.840337 41 42 43 44 45 41 H 0.000000 42 H 5.989455 0.000000 43 H 10.433087 7.587723 0.000000 44 H 5.408660 4.166922 9.274825 0.000000 45 H 11.589755 9.338264 2.281058 10.236627 0.000000 46 H 8.334830 7.936934 4.777700 7.401874 4.298911 47 H 13.105125 11.247254 4.716004 11.429512 2.459396 48 H 10.352027 10.137639 6.332121 8.997010 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356068026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813498838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 791. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3189 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3422 3122. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001266 -0.000001751 -0.000001425 2 9 0.000000858 -0.000001215 0.000001019 3 9 -0.000000661 0.000000883 0.000002727 4 8 -0.000000561 0.000000784 0.000000592 5 7 0.000000461 -0.000000581 0.000002286 6 7 0.000000142 -0.000000165 -0.000001383 7 7 -0.000000225 0.000000202 0.000002694 8 7 0.000000309 -0.000000424 0.000004025 9 7 -0.000000820 0.000001263 -0.000003438 10 6 -0.000000009 0.000000051 0.000000573 11 6 0.000000205 -0.000000230 -0.000000566 12 6 0.000000489 -0.000000741 0.000001195 13 6 -0.000000166 0.000000267 0.000001176 14 6 -0.000000379 0.000000559 -0.000001266 15 6 0.000000432 -0.000000619 -0.000001156 16 6 0.000000238 -0.000000396 0.000001453 17 6 -0.000000877 0.000001122 0.000001437 18 6 0.000000572 -0.000000689 -0.000001842 19 6 0.000000071 -0.000000182 0.000001862 20 6 -0.000001004 0.000001333 0.000002053 21 6 0.000000541 -0.000000891 0.000003212 22 6 0.000001179 -0.000001563 -0.000001992 23 6 -0.000000520 0.000000690 0.000002166 24 6 0.000000205 -0.000000304 -0.000002219 25 6 -0.000000255 0.000000172 0.000003801 26 6 0.000000592 -0.000000766 -0.000002840 27 6 -0.000000379 0.000000588 -0.000001913 28 6 0.000000327 -0.000000380 -0.000003133 29 6 -0.000000704 0.000000993 -0.000002249 30 6 -0.000000314 0.000000502 -0.000002830 31 6 -0.000000566 0.000000919 -0.000003191 32 1 0.000000529 -0.000000741 -0.000000583 33 1 0.000000567 -0.000000819 0.000000885 34 1 0.000000944 -0.000001369 0.000001142 35 1 -0.000000740 0.000001081 -0.000001333 36 1 -0.000000596 0.000000841 -0.000000899 37 1 -0.000000216 0.000000360 -0.000002097 38 1 -0.000000619 0.000000812 0.000001309 39 1 -0.000001178 0.000001621 0.000001356 40 1 0.000000459 -0.000000696 0.000002026 41 1 -0.000001471 0.000002006 0.000002322 42 1 0.000001026 -0.000001560 0.000003166 43 1 0.000001555 -0.000002123 -0.000002231 44 1 -0.000000590 0.000000701 0.000004288 45 1 0.000001086 -0.000001435 -0.000003080 46 1 -0.000000645 0.000000952 -0.000001454 47 1 0.000000592 -0.000000735 -0.000003627 48 1 -0.000001149 0.000001672 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004288 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000016 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 3.18D-11 DEPred=-2.99D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.15127169D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00215 -0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 -0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01153 D11 1.06850 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.543213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632386 2.627217 2 9 0 -3.562714 -1.019384 1.751032 3 9 0 -6.953511 -0.906458 -1.481378 4 8 0 -0.769920 0.276118 -1.203128 5 7 0 -2.139445 1.986226 0.764306 6 7 0 1.556494 -1.068167 0.257568 7 7 0 -1.855713 2.696809 -0.348953 8 7 0 -3.727004 3.486217 0.631600 9 7 0 8.614119 0.926876 -1.746295 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872973 -1.582254 0.305329 12 6 0 -1.382467 0.793793 1.068539 13 6 0 -2.971774 -0.418665 -0.466349 14 6 0 -0.802247 -2.536026 -0.888547 15 6 0 0.489479 -1.405537 0.914393 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417756 -0.207627 -1.772131 18 6 0 2.656131 -0.963922 1.077845 19 6 0 -5.274465 -0.974710 0.158361 20 6 0 -4.752263 -0.367609 -2.134340 21 6 0 -3.261628 2.458904 1.325449 22 6 0 2.412124 -1.233196 2.402276 23 6 0 -5.660252 -0.748763 -1.156398 24 6 0 3.943307 -0.572076 0.491433 25 6 0 -2.836572 3.584768 -0.383148 26 6 0 5.139768 -0.644772 1.221752 27 6 0 3.983321 -0.109691 -0.833248 28 6 0 6.342743 -0.258792 0.652449 29 6 0 5.180899 0.277447 -1.414425 30 6 0 6.368257 0.205841 -0.671536 31 6 0 7.606031 0.603058 -1.263870 32 1 0 -1.530804 -2.008695 1.069483 33 1 0 -0.332052 1.063927 1.199482 34 1 0 -1.766357 0.383445 2.001119 35 1 0 -0.133949 -2.135071 -1.652019 36 1 0 -1.794048 -2.674804 -1.326886 37 1 0 -0.424297 -3.510983 -0.570034 38 1 0 -0.985777 1.225703 -1.277573 39 1 0 -2.686399 0.084255 -2.517598 40 1 0 -5.988679 -1.270772 0.917963 41 1 0 -5.088644 -0.201831 -3.152053 42 1 0 -3.687825 2.036050 2.224121 43 1 0 3.095439 -1.208819 3.239824 44 1 0 -2.900912 4.328217 -1.165566 45 1 0 5.137319 -1.016775 2.241278 46 1 0 3.057946 -0.056501 -1.396678 47 1 0 7.264297 -0.319369 1.222349 48 1 0 5.204629 0.636894 -2.438238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545425 4.266741 6.301802 0.000000 5 N 4.998352 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332832 8.687362 3.058257 4.821417 7 N 5.869604 4.597159 6.344562 2.787168 1.350844 8 N 7.094666 4.645487 5.845564 4.734481 2.188134 9 N 9.345172 12.817741 15.677449 9.422245 11.093443 10 C 3.815713 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593720 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952749 4.109472 6.391009 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298646 5.639080 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884159 3.517138 5.730091 4.167357 1.340747 22 C 1.712500 6.014027 10.144193 5.040076 5.810714 23 C 7.506173 3.595282 1.342758 4.996790 4.854416 24 C 3.975696 7.624108 11.079009 5.079909 6.604486 25 C 7.016492 5.126423 6.190832 3.986299 2.087577 26 C 4.702662 8.726607 12.394466 6.453874 7.753602 27 C 4.966883 8.027993 10.984953 4.783195 6.665831 28 C 6.077045 9.995172 13.481953 7.370161 8.774972 29 C 6.285575 9.388964 12.192211 5.954569 7.826508 30 C 6.759458 10.295348 13.392631 7.158289 8.809790 31 C 8.183989 11.681729 14.639201 8.382549 10.049922 32 H 2.797387 2.360488 6.093240 3.311205 4.052526 33 H 3.241236 3.883499 7.410340 2.566107 2.075254 34 H 3.293702 2.292895 6.379514 3.357321 2.058593 35 H 4.400839 4.958018 6.931453 2.533732 5.181287 36 H 4.822371 3.916909 5.456278 3.126035 5.120310 37 H 3.893454 4.630882 7.088352 3.855178 5.911133 38 H 5.144997 4.566560 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973149 2.577306 2.611601 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781124 3.094373 5.749242 4.832967 2.128620 43 H 2.449357 6.825203 11.106871 6.073373 6.613661 44 H 7.958100 6.127100 6.627603 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959236 8.009416 46 H 4.893488 7.393805 10.047829 3.847162 5.987942 47 H 6.780615 10.862490 14.484505 8.413453 9.693087 48 H 7.109492 9.856954 12.293002 6.111538 8.124802 6 7 8 9 10 6 N 0.000000 7 N 5.117232 0.000000 8 N 6.985532 2.255300 0.000000 9 N 7.603009 10.709931 12.826064 0.000000 10 C 3.191369 2.945078 4.383170 10.308524 0.000000 11 C 2.483722 4.438946 5.825920 10.025458 1.556547 12 C 3.572403 2.419651 3.596792 10.386180 1.549796 13 C 4.631535 3.311427 4.126011 11.733783 1.531782 14 C 3.005303 5.365027 6.865309 10.069527 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152560 4.298468 12.859295 2.570149 17 C 5.440898 3.591819 4.417923 12.085272 2.544956 18 C 1.375835 5.982762 7.794054 6.859192 4.382543 19 C 6.832319 5.042349 4.745362 14.146962 3.860726 20 C 6.783246 4.579112 4.853201 13.434525 3.840060 21 C 6.065880 2.199277 1.324150 12.361881 3.507356 22 C 2.314976 6.420953 7.943364 7.767967 4.753130 23 C 7.360892 5.196003 4.986927 14.384485 4.326827 24 C 2.449016 6.709731 8.678885 5.391731 5.485046 25 C 6.431124 1.323528 1.353623 11.833888 4.039406 26 C 3.734805 7.910122 9.799642 4.832235 6.781903 27 C 2.828081 6.496560 8.632811 4.832435 5.530933 28 C 4.870236 8.772290 10.743618 3.509834 7.876981 29 C 4.212190 7.516811 9.686751 3.509829 6.824548 30 C 5.063536 8.598992 10.694546 2.592083 7.898117 31 C 6.457914 9.733728 11.846648 1.163544 9.214369 32 H 3.327944 4.925372 5.933725 10.930035 2.141516 33 H 2.999939 2.717627 4.208999 9.419680 2.165626 34 H 4.023492 3.298860 3.917513 11.049558 2.202773 35 H 2.764490 5.292402 7.051514 9.268932 2.819167 36 H 4.039543 5.460254 6.747604 11.021703 2.763188 37 H 3.252047 6.374520 7.830236 10.137611 3.497063 38 H 3.752551 1.945064 4.033508 9.615977 1.929756 39 H 5.199208 3.495496 4.751174 11.358108 2.709281 40 H 7.576728 5.867553 5.275047 15.005654 4.724238 41 H 7.518903 5.168300 5.456354 13.820849 4.711611 42 H 6.403622 3.227065 2.154215 12.974294 3.908383 43 H 3.358867 7.255836 8.682852 7.738114 5.766221 44 H 7.142460 2.102567 2.149697 12.020911 4.873414 45 H 4.093905 8.330816 10.071952 5.636192 7.082137 46 H 2.452418 5.729091 7.918353 5.653346 4.739121 47 H 5.836996 9.733494 11.646466 3.491131 8.862298 48 H 4.845977 7.645704 9.864919 3.491060 7.149304 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486851 17 C 3.561090 3.635195 1.395888 3.611517 4.890693 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740911 4.791953 2.440275 4.675111 6.152067 21 C 4.803881 2.523855 3.402199 5.991633 5.401266 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183268 6.522171 24 C 4.924596 5.528338 6.982781 5.318057 3.578056 25 C 5.570264 3.465740 4.006579 6.469778 6.135908 26 C 6.154003 6.680756 8.288422 6.583141 4.722121 27 C 5.200806 5.764091 6.971616 5.365801 4.115871 28 C 7.344290 7.807685 9.382830 7.655805 5.970288 29 C 6.562423 7.036298 8.237081 6.632512 5.501386 30 C 7.522430 7.965380 9.363135 7.679912 6.298551 31 C 8.895587 9.288143 10.656919 8.982975 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860911 4.219360 3.077373 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746289 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624139 5.704420 3.426537 5.380067 7.007164 42 H 4.969636 2.862385 3.711736 6.238522 5.568642 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798626 7.183242 6.978317 45 H 6.339658 6.867393 8.570086 6.883485 4.849142 46 H 4.547183 5.149520 6.111808 4.615987 3.709174 47 H 8.285588 8.719479 10.374908 8.627780 6.868243 48 H 7.027732 7.464043 8.476799 6.967892 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440343 4.090204 6.840827 4.147688 4.709704 22 C 6.648722 7.243270 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709850 1.467735 9.232572 9.085672 25 C 4.603361 4.080356 7.279758 5.198595 4.728407 26 C 9.106821 9.076654 2.508191 10.473582 10.449520 27 C 8.053806 7.461034 2.478592 9.350836 8.835711 28 C 10.293226 10.057263 3.777470 11.649729 11.440157 29 C 9.370127 8.619752 3.758571 10.646886 9.980085 30 C 10.414476 9.856385 4.267149 11.731812 11.230967 31 C 11.754077 11.065234 5.695662 13.054473 12.426880 32 H 2.755095 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468658 3.613337 5.446780 5.718560 34 H 2.909059 4.160998 4.714471 4.188934 5.155748 35 H 4.550476 3.809575 4.075327 5.572147 4.968439 36 H 3.361570 2.986910 5.339844 4.148443 3.837469 37 H 4.552377 4.617141 4.323432 5.521537 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348600 4.590976 7.110524 3.981139 5.089872 43 H 7.567554 8.279118 2.219712 8.922193 9.548597 44 H 5.484121 4.605315 7.995020 5.958823 5.139728 45 H 9.245920 9.484275 2.740924 10.618171 10.833803 46 H 7.275049 6.488337 2.666108 8.525862 7.851134 47 H 11.234537 11.094398 4.655269 12.600877 12.476675 48 H 9.697463 8.689214 4.628206 10.915632 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711910 8.835275 0.000000 24 C 7.860885 2.536321 9.745507 0.000000 25 C 2.089868 7.649848 5.229778 8.000688 0.000000 26 C 8.956953 3.029839 11.059242 1.403627 9.169881 27 C 7.984168 3.768227 9.670125 1.403630 7.769334 28 C 10.004137 4.411477 12.148411 2.425153 10.005261 29 C 9.140127 4.951299 10.892669 2.426028 8.733943 30 C 10.089546 5.212498 12.076067 2.799649 9.809648 31 C 11.324961 6.617335 13.335412 4.228187 10.895606 32 H 4.797990 4.233724 4.857398 5.688929 5.924694 33 H 3.247190 3.775446 6.101289 4.632120 3.889984 34 H 2.645731 4.498240 5.139477 5.982678 4.132621 35 H 6.304943 4.871671 5.719048 4.864294 6.452191 36 H 5.961848 5.803169 4.322757 6.375342 6.415586 37 H 6.876253 4.697683 5.948857 5.370275 7.496912 38 H 3.670968 5.579714 5.075817 5.536900 3.128998 39 H 4.553994 7.206648 3.374994 7.310132 4.102684 40 H 4.638247 8.531007 2.164101 9.965663 5.933375 41 H 5.519558 9.390197 2.146743 9.746189 5.203556 42 H 1.080768 6.923083 4.803495 8.248558 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443528 44 H 3.135220 8.478629 5.778388 8.579152 1.081218 45 H 9.135721 2.738511 11.322701 2.164574 9.573127 46 H 7.326272 4.029113 8.748939 2.148172 7.002245 47 H 10.886897 5.076504 13.148642 3.409850 10.947487 48 H 9.442594 5.892869 11.027638 3.411086 8.807626 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732449 4.912414 6.826546 6.151723 7.009363 34 H 7.025611 6.429278 8.245538 7.742193 8.564262 35 H 6.188024 4.660951 7.125906 5.841601 6.979964 36 H 7.661226 6.340463 8.715632 7.574518 8.680485 37 H 6.510337 5.573613 7.606842 6.817875 7.743635 38 H 6.875144 5.164555 7.722430 6.240658 7.449108 39 H 8.704201 6.881846 9.575609 7.946615 9.241727 40 H 11.150179 10.190958 12.375725 11.515054 12.545946 41 H 11.133139 9.364074 12.047991 10.426532 11.729439 42 H 9.279976 8.532185 10.409071 9.746074 10.623525 43 H 2.927464 4.311186 4.259347 5.312265 5.292573 44 H 9.751022 8.197446 10.478120 9.043580 10.156552 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324282 3.300744 0.000000 34 H 9.927237 2.577938 1.778457 0.000000 35 H 8.219203 3.061658 4.289976 4.727907 0.000000 36 H 9.955392 2.501117 4.743214 4.519875 1.775655 37 H 9.049470 2.483796 4.906068 4.855773 1.774296 38 H 8.614350 4.033245 2.566969 3.473979 3.487209 39 H 10.381478 4.310800 4.507703 4.621125 3.491366 40 H 13.895602 4.521077 6.125969 4.662367 6.452107 41 H 12.859543 5.808988 6.569868 6.159166 5.525986 42 H 11.906751 4.727144 3.640895 2.544184 6.712135 43 H 6.626582 5.172264 4.590868 5.263721 5.934393 44 H 11.148198 6.857776 4.779966 5.184239 7.047469 45 H 4.583062 6.842578 5.943793 7.048336 6.647903 46 H 4.597579 5.563240 4.414464 5.917134 3.817571 47 H 2.673750 8.957176 7.721305 9.091378 8.142040 48 H 2.673390 8.041723 6.638540 8.268421 6.066494 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134724 4.672885 2.394301 0.000000 40 H 4.960401 6.180212 6.006812 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195821 7.016231 4.496620 5.224582 4.234980 43 H 6.849163 5.674815 6.556684 8.261332 9.376357 44 H 7.091789 8.242653 3.647722 4.459284 6.724885 45 H 7.970238 6.712386 7.409678 9.223325 11.207296 46 H 5.513821 4.974214 4.243811 5.854381 9.416657 47 H 9.700530 8.515487 8.757887 10.637973 13.290568 48 H 7.822015 7.237395 6.325739 7.910754 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989462 0.000000 43 H 10.433088 7.587721 0.000000 44 H 5.408663 4.166922 9.274829 0.000000 45 H 11.589757 9.338265 2.281062 10.236634 0.000000 46 H 8.334830 7.936900 4.777697 7.401834 4.298911 47 H 13.105127 11.247245 4.716005 11.429509 2.459396 48 H 10.352027 10.137602 6.332118 8.996964 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357815789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815246748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2821 2642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2423 721. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000001726 -0.000001322 2 9 0.000000873 -0.000001219 0.000001048 3 9 -0.000000664 0.000000884 0.000002714 4 8 -0.000000570 0.000000783 0.000000658 5 7 0.000000332 -0.000000481 0.000002375 6 7 0.000000083 -0.000000214 -0.000001435 7 7 -0.000000159 0.000000213 0.000002676 8 7 0.000000251 -0.000000582 0.000004160 9 7 -0.000000866 0.000001228 -0.000003413 10 6 -0.000000080 0.000000091 0.000000501 11 6 0.000000189 -0.000000327 -0.000000595 12 6 0.000000482 -0.000000786 0.000001207 13 6 -0.000000222 0.000000229 0.000001261 14 6 -0.000000389 0.000000619 -0.000001256 15 6 0.000000472 -0.000000577 -0.000001255 16 6 0.000000269 -0.000000346 0.000001238 17 6 -0.000000794 0.000001123 0.000001540 18 6 0.000000610 -0.000000641 -0.000001833 19 6 0.000000106 -0.000000187 0.000001872 20 6 -0.000000960 0.000001355 0.000002010 21 6 0.000000498 -0.000000879 0.000003217 22 6 0.000001130 -0.000001589 -0.000001961 23 6 -0.000000590 0.000000645 0.000002278 24 6 0.000000215 -0.000000297 -0.000002226 25 6 -0.000000143 0.000000202 0.000003701 26 6 0.000000517 -0.000000759 -0.000002824 27 6 -0.000000385 0.000000543 -0.000001854 28 6 0.000000351 -0.000000373 -0.000003083 29 6 -0.000000765 0.000000994 -0.000002329 30 6 -0.000000401 0.000000461 -0.000002771 31 6 -0.000000356 0.000001001 -0.000003295 32 1 0.000000537 -0.000000744 -0.000000588 33 1 0.000000577 -0.000000821 0.000000882 34 1 0.000000970 -0.000001330 0.000001135 35 1 -0.000000754 0.000001067 -0.000001326 36 1 -0.000000583 0.000000840 -0.000000895 37 1 -0.000000209 0.000000352 -0.000002100 38 1 -0.000000611 0.000000808 0.000001290 39 1 -0.000001200 0.000001628 0.000001340 40 1 0.000000461 -0.000000699 0.000002011 41 1 -0.000001480 0.000002014 0.000002301 42 1 0.000001069 -0.000001555 0.000003100 43 1 0.000001538 -0.000002135 -0.000002229 44 1 -0.000000599 0.000000729 0.000004268 45 1 0.000001095 -0.000001410 -0.000003086 46 1 -0.000000651 0.000000938 -0.000001462 47 1 0.000000608 -0.000000718 -0.000003626 48 1 -0.000001127 0.000001650 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000033 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -1.82D-11 DEPred=-1.54D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.34485335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.701318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632341 2.627222 2 9 0 -3.562721 -1.019410 1.751018 3 9 0 -6.953496 -0.906473 -1.481416 4 8 0 -0.769917 0.276156 -1.203101 5 7 0 -2.139475 1.986226 0.764341 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855738 2.696828 -0.348905 8 7 0 -3.727060 3.486189 0.631628 9 7 0 8.614145 0.926792 -1.746328 10 6 0 -1.497961 -0.215947 -0.101455 11 6 0 -0.872966 -1.582237 0.305329 12 6 0 -1.382488 0.793798 1.068565 13 6 0 -2.971772 -0.418656 -0.466350 14 6 0 -0.802234 -2.535996 -0.888557 15 6 0 0.489485 -1.405516 0.914393 16 6 0 -3.934363 -0.804122 0.467453 17 6 0 -3.417746 -0.207603 -1.772132 18 6 0 2.656138 -0.963904 1.077844 19 6 0 -5.274462 -0.974732 0.158335 20 6 0 -4.752249 -0.367593 -2.134353 21 6 0 -3.261677 2.458876 1.325471 22 6 0 2.412126 -1.233158 2.402279 23 6 0 -5.660241 -0.748771 -1.156424 24 6 0 3.943318 -0.572075 0.491427 25 6 0 -2.836613 3.584770 -0.383105 26 6 0 5.139771 -0.644720 1.221765 27 6 0 3.983343 -0.109762 -0.833277 28 6 0 6.342749 -0.258762 0.652455 29 6 0 5.180924 0.277355 -1.414462 30 6 0 6.368275 0.205799 -0.671556 31 6 0 7.606053 0.602993 -1.263897 32 1 0 -1.530794 -2.008690 1.069479 33 1 0 -0.332077 1.063941 1.199518 34 1 0 -1.766379 0.383436 2.001140 35 1 0 -0.133944 -2.135027 -1.652028 36 1 0 -1.794036 -2.674780 -1.326894 37 1 0 -0.424273 -3.510952 -0.570056 38 1 0 -0.985782 1.225740 -1.277538 39 1 0 -2.686386 0.084298 -2.517590 40 1 0 -5.988678 -1.270813 0.917927 41 1 0 -5.088623 -0.201804 -3.152066 42 1 0 -3.687881 2.036002 2.224131 43 1 0 3.095440 -1.208775 3.239828 44 1 0 -2.900953 4.328228 -1.165513 45 1 0 5.137313 -1.016664 2.241313 46 1 0 3.057974 -0.056610 -1.396720 47 1 0 7.264297 -0.319298 1.222369 48 1 0 5.204664 0.636745 -2.438294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545404 4.266740 6.301803 0.000000 5 N 4.998327 3.468862 6.048630 2.944632 0.000000 6 N 2.562168 5.332844 8.687363 3.058261 4.821446 7 N 5.869575 4.597161 6.344564 2.787169 1.350844 8 N 7.094643 4.645478 5.845539 4.734473 2.188133 9 N 9.345175 12.817769 15.677451 9.422263 11.093521 10 C 3.815699 2.887983 5.669565 1.409198 2.451675 11 C 2.840249 3.105088 6.373535 2.395747 3.814271 12 C 3.593696 2.916656 6.358416 2.409079 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826795 14 C 3.952761 4.109462 6.390997 2.829873 4.997077 15 C 1.749151 4.155646 7.834979 2.982934 4.293933 16 C 5.235166 1.353516 3.594958 3.737843 3.331037 17 C 6.233377 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255434 9.944756 4.298641 5.639101 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115330 2.358433 4.140122 4.557353 21 C 5.884139 3.517128 5.730071 4.167351 1.340747 22 C 1.712500 6.014036 10.144195 5.040059 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624126 11.079010 5.079912 6.604525 25 C 7.016464 5.126420 6.190822 3.986296 2.087576 26 C 4.702662 8.726618 12.394466 6.453867 7.753614 27 C 4.966885 8.028021 10.984957 4.783219 6.665917 28 C 6.077046 9.995187 13.481953 7.370159 8.775000 29 C 6.285577 9.388994 12.192214 5.954594 7.826601 30 C 6.759460 10.295372 13.392632 7.158301 8.809854 31 C 8.183992 11.681756 14.639203 8.382564 10.049995 32 H 2.797391 2.360487 6.093245 3.311205 4.052524 33 H 3.241206 3.883500 7.410339 2.566104 2.075254 34 H 3.293683 2.292899 6.379517 3.357321 2.058593 35 H 4.400853 4.958008 6.931431 2.533733 5.181286 36 H 4.822380 3.916891 5.456264 3.126046 5.120309 37 H 3.893477 4.630877 7.088345 3.855179 5.911133 38 H 5.144972 4.566559 6.340466 0.976652 2.465485 39 H 6.427109 4.495236 4.501501 2.331854 3.832429 40 H 6.973155 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368723 42 H 5.781108 3.094357 5.749215 4.832958 2.128620 43 H 2.449355 6.825212 11.106873 6.073354 6.613653 44 H 7.958072 6.127098 6.627593 4.578429 3.128764 45 H 4.435178 8.713840 12.651423 6.959220 8.009397 46 H 4.893490 7.393838 10.047834 3.847203 5.988059 47 H 6.780615 10.862502 14.484504 8.413445 9.693099 48 H 7.109494 9.856989 12.293006 6.111574 8.124922 6 7 8 9 10 6 N 0.000000 7 N 5.117257 0.000000 8 N 6.985559 2.255301 0.000000 9 N 7.603008 10.710008 12.826166 0.000000 10 C 3.191381 2.945080 4.383162 10.308548 0.000000 11 C 2.483722 4.438948 5.825913 10.025457 1.556548 12 C 3.572431 2.419651 3.596791 10.386239 1.549796 13 C 4.631541 3.311429 4.125994 11.733799 1.531782 14 C 3.005293 5.365030 6.865295 10.069502 2.546800 15 C 1.297597 4.891341 6.464363 8.861670 2.529222 16 C 5.501216 4.152562 4.298453 12.859314 2.570148 17 C 5.440898 3.591818 4.417899 12.085277 2.544956 18 C 1.375836 5.982775 7.794078 6.859193 4.382548 19 C 6.832323 5.042352 4.745343 14.146976 3.860725 20 C 6.783245 4.579112 4.853174 13.434525 3.840059 21 C 6.065909 2.199278 1.324150 12.361973 3.507348 22 C 2.314975 6.420940 7.943365 7.767970 4.753124 23 C 7.360894 5.196005 4.986903 14.384491 4.326827 24 C 2.449015 6.709764 8.678932 5.391733 5.485057 25 C 6.431148 1.323528 1.353623 11.833980 4.039401 26 C 3.734808 7.910126 9.799661 4.832235 6.781906 27 C 2.828077 6.496648 8.632909 4.832436 5.530961 28 C 4.870238 8.772310 10.743656 3.509834 7.876989 29 C 4.212187 7.516907 9.686862 3.509830 6.824577 30 C 5.063535 8.599054 10.694627 2.592084 7.898136 31 C 6.457914 9.733799 11.846741 1.163544 9.214391 32 H 3.327943 4.925373 5.933717 10.930033 2.141516 33 H 2.999976 2.717624 4.209002 9.419750 2.165625 34 H 4.023521 3.298860 3.917513 11.049616 2.202774 35 H 2.764483 5.292403 7.051499 9.268910 2.819164 36 H 4.039536 5.460260 6.747587 11.021682 2.763190 37 H 3.252025 6.374522 7.830226 10.137564 3.497063 38 H 3.752562 1.945066 4.033503 9.616014 1.929756 39 H 5.199207 3.495495 4.751151 11.358109 2.709282 40 H 7.576734 5.867557 5.275030 15.005671 4.724237 41 H 7.518900 5.168299 5.456325 13.820842 4.711611 42 H 6.403651 3.227065 2.154215 12.974387 3.908372 43 H 3.358867 7.255819 8.682851 7.738120 5.766213 44 H 7.142483 2.102567 2.149697 12.021007 4.873411 45 H 4.093911 8.330788 10.071936 5.636191 7.082131 46 H 2.452409 5.729216 7.918479 5.653348 4.739161 47 H 5.836999 9.733497 11.646486 3.491130 8.862300 48 H 4.845972 7.645833 9.865062 3.491061 7.149342 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060765 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827321 4.486854 17 C 3.561090 3.635194 1.395888 3.611512 4.890691 18 C 3.665200 4.404554 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851221 5.829260 20 C 4.740911 4.791952 2.440275 4.675103 6.152065 21 C 4.803876 2.523854 3.402184 5.991621 5.401271 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074385 5.062535 2.795182 5.183257 6.522172 24 C 4.924596 5.528372 6.982788 5.318045 3.578056 25 C 5.570261 3.465740 4.006571 6.469772 6.135909 26 C 6.154007 6.680768 8.288423 6.583146 4.722123 27 C 5.200802 5.764161 6.971633 5.365764 4.115868 28 C 7.344292 7.807708 9.382835 7.655802 5.970290 29 C 6.562419 7.036371 8.237099 6.632474 5.501384 30 C 7.522429 7.965430 9.363147 7.679892 6.298551 31 C 8.895586 9.288199 10.656933 8.982952 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618106 34 H 2.745511 1.088790 2.860913 4.219361 3.077383 35 H 2.164019 4.187900 3.522078 1.090998 2.739958 36 H 2.169371 4.235401 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728871 39 H 3.746292 3.881243 2.131195 3.615206 4.907567 40 H 5.161663 5.049980 3.426969 5.635891 6.479564 41 H 5.624139 5.704418 3.426537 5.380061 7.007161 42 H 4.969627 2.862384 3.711716 6.238505 5.568648 43 H 4.949647 5.364374 7.153397 5.830690 3.498193 44 H 6.419479 4.448488 4.798619 7.183237 6.978317 45 H 6.339666 6.867380 8.570082 6.883508 4.849147 46 H 4.547175 5.149614 6.111833 4.615928 3.709168 47 H 8.285592 8.719491 10.374909 8.627786 6.868246 48 H 7.027726 7.464134 8.476823 6.967841 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440328 4.090185 6.840854 4.147671 4.709683 22 C 6.648726 7.243264 1.373378 8.011598 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709850 1.467735 9.232580 9.085670 25 C 4.603355 4.080343 7.279775 5.198588 4.728393 26 C 9.106827 9.076650 2.508191 10.473587 10.449515 27 C 8.053825 7.461041 2.478592 9.350851 8.835713 28 C 10.293235 10.057261 3.777471 11.649736 11.440154 29 C 9.370148 8.619759 3.758572 10.646901 9.980087 30 C 10.414492 9.856387 4.267150 11.731824 11.230966 31 C 11.754095 11.065238 5.695663 13.054486 12.426880 32 H 2.755098 3.857363 4.315327 3.989273 4.830684 33 H 4.123354 4.468655 3.613362 5.446781 5.718558 34 H 2.909063 4.160999 4.714494 4.188937 5.155750 35 H 4.550461 3.809559 4.075327 5.572129 4.968420 36 H 3.361554 2.986910 5.339841 4.148425 3.837463 37 H 4.552372 4.617140 4.323420 5.521530 5.573069 38 H 3.982394 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348578 4.590953 7.110554 3.981114 5.089845 43 H 7.567558 8.279110 2.219712 8.922198 9.548593 44 H 5.484116 4.605304 7.995035 5.958817 5.139716 45 H 9.245922 9.484268 2.740926 10.618174 10.833798 46 H 7.275074 6.488350 2.666107 8.525880 7.851140 47 H 11.234543 11.094392 4.655270 12.600882 12.476669 48 H 9.697488 8.689226 4.628206 10.915650 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711890 8.835276 0.000000 24 C 7.860932 2.536322 9.745510 0.000000 25 C 2.089868 7.649840 5.229767 8.000727 0.000000 26 C 8.956974 3.029838 11.059243 1.403627 9.169890 27 C 7.984260 3.768231 9.670132 1.403630 7.769428 28 C 10.004175 4.411477 12.148412 2.425153 10.005289 29 C 9.140229 4.951303 10.892676 2.426029 8.734048 30 C 10.089621 5.212501 12.076071 2.799649 9.809720 31 C 11.325047 6.617339 13.335417 4.228189 10.895690 32 H 4.797982 4.233725 4.857403 5.688928 5.924690 33 H 3.247194 3.775440 6.101288 4.632163 3.889984 34 H 2.645732 4.498244 5.139480 5.982714 4.132621 35 H 6.304932 4.871678 5.719029 4.864286 6.452183 36 H 5.961831 5.803172 4.322744 6.375334 6.415580 37 H 6.876244 4.697689 5.948851 5.370251 7.496906 38 H 3.670965 5.579696 5.075818 5.536912 3.128995 39 H 4.553976 7.206638 3.374994 7.310129 4.102670 40 H 4.638232 8.531016 2.164101 9.965674 5.933370 41 H 5.519537 9.390191 2.146743 9.746184 5.203540 42 H 1.080768 6.923094 4.803468 8.248607 3.149764 43 H 7.584811 1.081203 9.808189 2.945843 8.443516 44 H 3.135220 8.478619 5.778379 8.579188 1.081218 45 H 9.135710 2.738508 11.322701 2.164575 9.573101 46 H 7.326390 4.029116 8.748949 2.148171 7.002373 47 H 10.886919 5.076503 13.148642 3.409850 10.947496 48 H 9.442723 5.892873 11.027647 3.411086 8.807769 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732463 4.912502 6.826574 6.151812 7.009425 34 H 7.025627 6.429344 8.245564 7.742261 8.564312 35 H 6.188034 4.660912 7.125908 5.841562 6.979945 36 H 7.661232 6.340432 8.715632 7.574486 8.680467 37 H 6.510338 5.573550 7.606830 6.817810 7.743594 38 H 6.875138 5.164604 7.722434 6.240709 7.449137 39 H 8.704193 6.881850 9.575602 7.946618 9.241726 40 H 11.150187 10.190974 12.375735 11.515072 12.545960 41 H 11.133131 9.364071 12.047983 10.426527 11.729432 42 H 9.280002 8.532275 10.409113 9.746174 10.623602 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751028 8.197540 10.478145 9.043688 10.156624 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324349 3.300742 0.000000 34 H 9.927293 2.577937 1.778456 0.000000 35 H 8.219181 3.061659 4.289985 4.727910 0.000000 36 H 9.955372 2.501114 4.743218 4.519873 1.775655 37 H 9.049425 2.483798 4.906072 4.855775 1.774296 38 H 8.614384 4.033245 2.566966 3.473979 3.487209 39 H 10.381478 4.310807 4.507701 4.621127 3.491355 40 H 13.895618 4.521079 6.125970 4.662370 6.452089 41 H 12.859536 5.808995 6.569865 6.159167 5.525967 42 H 11.906838 4.727132 3.640900 2.544183 6.712120 43 H 6.626589 5.172265 4.590857 5.263722 5.934402 44 H 11.148284 6.857773 4.779966 5.184239 7.047461 45 H 4.583062 6.842585 5.943777 7.048328 6.647931 46 H 4.597579 5.563232 4.414582 5.917219 3.817504 47 H 2.673750 8.957179 7.721319 9.091393 8.142051 48 H 2.673390 8.041716 6.638650 8.268505 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134734 4.672886 2.394301 0.000000 40 H 4.960380 6.180204 6.006814 4.954214 0.000000 41 H 4.505682 6.274823 4.731284 2.501031 4.303222 42 H 6.195796 7.016218 4.496615 5.224562 4.234956 43 H 6.849167 5.674823 6.556663 8.261320 9.376367 44 H 7.091786 8.242649 3.647720 4.459270 6.724881 45 H 7.970260 6.712415 7.409654 9.223315 11.207302 46 H 5.513772 4.974123 4.243889 5.854390 9.416676 47 H 9.700538 8.515489 8.757881 10.637964 13.290576 48 H 7.821969 7.237309 6.325811 7.910762 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989436 0.000000 43 H 10.433081 7.587730 0.000000 44 H 5.408648 4.166922 9.274814 0.000000 45 H 11.589750 9.338261 2.281050 10.236604 0.000000 46 H 8.334829 7.937011 4.777706 7.401965 4.298911 47 H 13.105118 11.247273 4.716003 11.429514 2.459395 48 H 10.352024 10.137725 6.332128 8.997113 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353544784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810975172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2616. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2773 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2616. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2811 2472. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001159 -0.000001784 -0.000001637 2 9 0.000000777 -0.000001230 0.000001010 3 9 -0.000000739 0.000000861 0.000002724 4 8 -0.000000517 0.000000709 0.000000376 5 7 0.000000329 -0.000000693 0.000002399 6 7 0.000000236 -0.000000063 -0.000001378 7 7 -0.000000174 0.000000188 0.000002643 8 7 0.000000390 -0.000000350 0.000003958 9 7 -0.000000883 0.000001248 -0.000003432 10 6 0.000000056 -0.000000136 0.000000806 11 6 0.000000148 0.000000012 -0.000000639 12 6 0.000000639 -0.000000678 0.000001218 13 6 -0.000000180 0.000000330 0.000000880 14 6 -0.000000370 0.000000412 -0.000001299 15 6 0.000000480 -0.000000683 -0.000000832 16 6 0.000000121 -0.000000449 0.000001640 17 6 -0.000000872 0.000001106 0.000001447 18 6 0.000000321 -0.000000836 -0.000001983 19 6 0.000000099 -0.000000180 0.000001880 20 6 -0.000001128 0.000001301 0.000002104 21 6 0.000000767 -0.000001021 0.000003178 22 6 0.000001221 -0.000001555 -0.000001795 23 6 -0.000000326 0.000000768 0.000002101 24 6 0.000000370 -0.000000256 -0.000002201 25 6 -0.000000493 0.000000271 0.000003917 26 6 0.000000780 -0.000000739 -0.000002854 27 6 -0.000000390 0.000000677 -0.000002129 28 6 0.000000204 -0.000000414 -0.000003104 29 6 -0.000000575 0.000000958 -0.000002110 30 6 -0.000000282 0.000000566 -0.000002978 31 6 -0.000000723 0.000000871 -0.000003087 32 1 0.000000572 -0.000000731 -0.000000562 33 1 0.000000533 -0.000000772 0.000000919 34 1 0.000000896 -0.000001435 0.000001075 35 1 -0.000000722 0.000001113 -0.000001319 36 1 -0.000000580 0.000000847 -0.000000888 37 1 -0.000000237 0.000000384 -0.000002098 38 1 -0.000000623 0.000000879 0.000001340 39 1 -0.000001140 0.000001606 0.000001403 40 1 0.000000467 -0.000000700 0.000002046 41 1 -0.000001484 0.000002009 0.000002295 42 1 0.000000984 -0.000001465 0.000003130 43 1 0.000001617 -0.000002087 -0.000002253 44 1 -0.000000577 0.000000708 0.000004255 45 1 0.000001065 -0.000001469 -0.000003054 46 1 -0.000000628 0.000000960 -0.000001460 47 1 0.000000599 -0.000000749 -0.000003605 48 1 -0.000001186 0.000001689 -0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000055 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 7.73D-12 DEPred=-1.70D-11 R=-4.54D-01 Trust test=-4.54D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.33747404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96803 0.00000 0.00000 0.00004 0.00004 -2.96799 D90 0.17558 0.00000 0.00000 0.00004 0.00004 0.17562 D91 0.18807 0.00000 0.00000 0.00005 0.00005 0.18812 D92 -2.95150 0.00000 0.00000 0.00005 0.00005 -2.95145 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.535400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632400 2.627215 2 9 0 -3.562712 -1.019380 1.751034 3 9 0 -6.953516 -0.906452 -1.481368 4 8 0 -0.769921 0.276108 -1.203135 5 7 0 -2.139436 1.986225 0.764298 6 7 0 1.556491 -1.068169 0.257568 7 7 0 -1.855706 2.696803 -0.348965 8 7 0 -3.726986 3.486226 0.631597 9 7 0 8.614112 0.926899 -1.746286 10 6 0 -1.497958 -0.215970 -0.101473 11 6 0 -0.872975 -1.582259 0.305328 12 6 0 -1.382462 0.793791 1.068532 13 6 0 -2.971775 -0.418667 -0.466349 14 6 0 -0.802250 -2.536035 -0.888546 15 6 0 0.489477 -1.405543 0.914392 16 6 0 -3.934363 -0.804107 0.467469 17 6 0 -3.417759 -0.207632 -1.772131 18 6 0 2.656128 -0.963928 1.077845 19 6 0 -5.274466 -0.974705 0.158367 20 6 0 -4.752268 -0.367611 -2.134336 21 6 0 -3.261613 2.458912 1.325446 22 6 0 2.412123 -1.233208 2.402275 23 6 0 -5.660255 -0.748760 -1.156392 24 6 0 3.943304 -0.572076 0.491434 25 6 0 -2.836560 3.584769 -0.383157 26 6 0 5.139766 -0.644777 1.221751 27 6 0 3.983316 -0.109680 -0.833243 28 6 0 6.342740 -0.258792 0.652450 29 6 0 5.180893 0.277463 -1.414418 30 6 0 6.368252 0.205852 -0.671531 31 6 0 7.606024 0.603075 -1.263863 32 1 0 -1.530807 -2.008697 1.069483 33 1 0 -0.332046 1.063922 1.199474 34 1 0 -1.766353 0.383446 2.001114 35 1 0 -0.133950 -2.135083 -1.652018 36 1 0 -1.794051 -2.674810 -1.326886 37 1 0 -0.424304 -3.510992 -0.570030 38 1 0 -0.985776 1.225694 -1.277582 39 1 0 -2.686402 0.084247 -2.517600 40 1 0 -5.988679 -1.270763 0.917971 41 1 0 -5.088650 -0.201835 -3.152049 42 1 0 -3.687807 2.036065 2.224122 43 1 0 3.095439 -1.208834 3.239822 44 1 0 -2.900900 4.328215 -1.165577 45 1 0 5.137318 -1.016790 2.241274 46 1 0 3.057941 -0.056487 -1.396671 47 1 0 7.264295 -0.319373 1.222349 48 1 0 5.204622 0.636919 -2.438228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545432 4.266742 6.301802 0.000000 5 N 4.998359 3.468865 6.048633 2.944633 0.000000 6 N 2.562168 5.332829 8.687363 3.058255 4.821408 7 N 5.869613 4.597160 6.344560 2.787167 1.350844 8 N 7.094672 4.645494 5.845574 4.734484 2.188134 9 N 9.345172 12.817734 15.677448 9.422240 11.093422 10 C 3.815717 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105090 6.373537 2.395748 3.814270 12 C 3.593727 2.916657 6.358416 2.409081 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826798 14 C 3.952745 4.109474 6.391013 2.829869 4.997078 15 C 1.749150 4.155638 7.834979 2.982944 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233386 3.618375 3.615863 2.751147 3.588953 18 C 2.536710 6.255417 9.944754 4.298648 5.639074 19 C 6.554955 2.338522 2.347892 4.869204 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557358 21 C 5.884164 3.517144 5.730099 4.167360 1.340747 22 C 1.712500 6.014024 10.144192 5.040081 5.810715 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624103 11.079009 5.079908 6.604475 25 C 7.016499 5.126427 6.190836 3.986301 2.087577 26 C 4.702662 8.726603 12.394466 6.453875 7.753594 27 C 4.966883 8.027987 10.984953 4.783190 6.665812 28 C 6.077045 9.995167 13.481953 7.370160 8.774960 29 C 6.285575 9.388957 12.192211 5.954563 7.826486 30 C 6.759458 10.295342 13.392630 7.158285 8.809772 31 C 8.183989 11.681722 14.639200 8.382544 10.049903 32 H 2.797386 2.360487 6.093239 3.311205 4.052526 33 H 3.241245 3.883499 7.410340 2.566109 2.075254 34 H 3.293708 2.292895 6.379512 3.357322 2.058593 35 H 4.400836 4.958020 6.931460 2.533732 5.181287 36 H 4.822368 3.916912 5.456284 3.126032 5.120311 37 H 3.893448 4.630883 7.088355 3.855178 5.911134 38 H 5.145005 4.566560 6.340465 0.976652 2.465485 39 H 6.427122 4.495236 4.501501 2.331851 3.832434 40 H 6.973147 2.577306 2.611601 5.841861 5.044627 41 H 8.347288 5.199720 2.601035 4.762155 5.368728 42 H 5.781128 3.094383 5.749253 4.832971 2.128620 43 H 2.449358 6.825200 11.106870 6.073379 6.613663 44 H 7.958108 6.127103 6.627606 4.578433 3.128764 45 H 4.435178 8.713831 12.651422 6.959239 8.009413 46 H 4.893488 7.393798 10.047829 3.847154 5.987920 47 H 6.780615 10.862486 14.484505 8.413453 9.693077 48 H 7.109491 9.856946 12.293002 6.111530 8.124777 6 7 8 9 10 6 N 0.000000 7 N 5.117225 0.000000 8 N 6.985524 2.255300 0.000000 9 N 7.603009 10.709910 12.826035 0.000000 10 C 3.191366 2.945078 4.383174 10.308517 0.000000 11 C 2.483722 4.438945 5.825923 10.025458 1.556547 12 C 3.572395 2.419652 3.596792 10.386164 1.549796 13 C 4.631534 3.311427 4.126018 11.733779 1.531782 14 C 3.005306 5.365026 6.865314 10.069533 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501206 4.152559 4.298476 12.859289 2.570149 17 C 5.440898 3.591817 4.417931 12.085270 2.544956 18 C 1.375835 5.982758 7.794046 6.859192 4.382541 19 C 6.832317 5.042348 4.745371 14.146958 3.860726 20 C 6.783246 4.579110 4.853210 13.434525 3.840060 21 C 6.065872 2.199277 1.324150 12.361855 3.507360 22 C 2.314976 6.420956 7.943363 7.767966 4.753132 23 C 7.360892 5.196002 4.986937 14.384483 4.326827 24 C 2.449016 6.709721 8.678872 5.391731 5.485042 25 C 6.431117 1.323528 1.353623 11.833862 4.039408 26 C 3.734805 7.910117 9.799631 4.832235 6.781901 27 C 2.828081 6.496542 8.632789 4.832434 5.530927 28 C 4.870236 8.772280 10.743602 3.509834 7.876978 29 C 4.212191 7.516790 9.686725 3.509829 6.824541 30 C 5.063536 8.598975 10.694523 2.592083 7.898112 31 C 6.457914 9.733709 11.846622 1.163544 9.214363 32 H 3.327944 4.925372 5.933728 10.930035 2.141515 33 H 2.999929 2.717629 4.208997 9.419662 2.165626 34 H 4.023485 3.298860 3.917513 11.049543 2.202772 35 H 2.764491 5.292402 7.051519 9.268938 2.819167 36 H 4.039545 5.460253 6.747611 11.021709 2.763187 37 H 3.252053 6.374520 7.830241 10.137624 3.497063 38 H 3.752548 1.945063 4.033510 9.615966 1.929756 39 H 5.199208 3.495495 4.751181 11.358108 2.709280 40 H 7.576726 5.867553 5.275056 15.005649 4.724238 41 H 7.518905 5.168298 5.456363 13.820850 4.711612 42 H 6.403614 3.227065 2.154214 12.974267 3.908387 43 H 3.358867 7.255842 8.682852 7.738112 5.766223 44 H 7.142453 2.102567 2.149697 12.020885 4.873416 45 H 4.093904 8.330816 10.071946 5.636193 7.082137 46 H 2.452419 5.729068 7.918328 5.653346 4.739113 47 H 5.836996 9.733487 11.646451 3.491131 8.862295 48 H 4.845977 7.645677 9.864888 3.491059 7.149296 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827334 4.486851 17 C 3.561090 3.635195 1.395888 3.611519 4.890695 18 C 3.665199 4.404529 5.861326 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851237 5.829257 20 C 4.740912 4.791953 2.440275 4.675115 6.152068 21 C 4.803884 2.523855 3.402206 5.991638 5.401265 22 C 3.912913 4.504050 6.154579 4.781114 2.437224 23 C 5.074387 5.062535 2.795182 5.183272 6.522171 24 C 4.924596 5.528328 6.982779 5.318060 3.578056 25 C 5.570265 3.465741 4.006583 6.469781 6.135909 26 C 6.154003 6.680749 8.288420 6.583142 4.722120 27 C 5.200806 5.764076 6.971612 5.365808 4.115871 28 C 7.344290 7.807675 9.382828 7.655807 5.970288 29 C 6.562424 7.036282 8.237077 6.632519 5.501386 30 C 7.522430 7.965366 9.363132 7.679918 6.298551 31 C 8.895587 9.288128 10.656915 8.982981 7.708735 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618097 34 H 2.745507 1.088790 2.860910 4.219359 3.077371 35 H 2.164018 4.187896 3.522094 1.090998 2.739955 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786242 3.728878 39 H 3.746290 3.881244 2.131194 3.615207 4.907571 40 H 5.161666 5.049979 3.426969 5.635908 6.479559 41 H 5.624140 5.704420 3.426538 5.380071 7.007165 42 H 4.969640 2.862386 3.711745 6.238528 5.568641 43 H 4.949648 5.364383 7.153402 5.830683 3.498193 44 H 6.419482 4.448489 4.798629 7.183244 6.978317 45 H 6.339657 6.867390 8.570085 6.883483 4.849141 46 H 4.547184 5.149502 6.111804 4.615996 3.709174 47 H 8.285588 8.719472 10.374907 8.627781 6.868243 48 H 7.027733 7.464024 8.476794 6.967902 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620625 6.751774 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440350 4.090211 6.840819 4.147696 4.709712 22 C 6.648721 7.243272 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613962 1.388695 1.387836 24 C 7.881120 7.709851 1.467735 9.232569 9.085673 25 C 4.603364 4.080360 7.279752 5.198599 4.728411 26 C 9.106819 9.076655 2.508191 10.473580 10.449521 27 C 8.053801 7.461033 2.478592 9.350833 8.835711 28 C 10.293223 10.057264 3.777470 11.649727 11.440158 29 C 9.370122 8.619750 3.758572 10.646883 9.980085 30 C 10.414471 9.856384 4.267149 11.731809 11.230967 31 C 11.754072 11.065233 5.695662 13.054469 12.426880 32 H 2.755094 3.857356 4.315326 3.989268 4.830676 33 H 4.123354 4.468658 3.613330 5.446780 5.718561 34 H 2.909057 4.160996 4.714465 4.188932 5.155747 35 H 4.550480 3.809580 4.075327 5.572152 4.968445 36 H 3.361574 2.986912 5.339845 4.148449 3.837472 37 H 4.552378 4.617143 4.323435 5.521539 5.573076 38 H 3.982394 2.865928 4.858595 5.029569 4.178410 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348611 4.590985 7.110516 3.981151 5.089882 43 H 7.567553 8.279120 2.219712 8.922191 9.548599 44 H 5.484124 4.605318 7.995016 5.958826 5.139732 45 H 9.245919 9.484276 2.740924 10.618169 10.833804 46 H 7.275044 6.488336 2.666108 8.525859 7.851134 47 H 11.234534 11.094398 4.655269 12.600875 12.476676 48 H 9.697458 8.689212 4.628207 10.915628 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711918 8.835275 0.000000 24 C 7.860871 2.536322 9.745506 0.000000 25 C 2.089868 7.649850 5.229781 8.000677 0.000000 26 C 8.956942 3.029839 11.059242 1.403628 9.169873 27 C 7.984147 3.768227 9.670124 1.403630 7.769314 28 C 10.004121 4.411476 12.148410 2.425153 10.005249 29 C 9.140103 4.951299 10.892667 2.426028 8.733918 30 C 10.089524 5.212498 12.076065 2.799648 9.809628 31 C 11.324937 6.617335 13.335411 4.228187 10.895582 32 H 4.797994 4.233723 4.857397 5.688929 5.924695 33 H 3.247188 3.775447 6.101289 4.632109 3.889985 34 H 2.645731 4.498239 5.139475 5.982670 4.132621 35 H 6.304947 4.871669 5.719055 4.864296 6.452194 36 H 5.961855 5.803168 4.322762 6.375345 6.415588 37 H 6.876257 4.697681 5.948860 5.370282 7.496914 38 H 3.670970 5.579719 5.075816 5.536896 3.128999 39 H 4.553999 7.206651 3.374994 7.310134 4.102688 40 H 4.638255 8.531005 2.164101 9.965661 5.933378 41 H 5.519566 9.390199 2.146743 9.746191 5.203560 42 H 1.080768 6.923080 4.803507 8.248544 3.149763 43 H 7.584808 1.081203 9.808188 2.945840 8.443531 44 H 3.135220 8.478632 5.778391 8.579141 1.081218 45 H 9.135715 2.738511 11.322701 2.164574 9.573124 46 H 7.326248 4.029113 8.748938 2.148172 7.002221 47 H 10.886883 5.076504 13.148641 3.409850 10.947477 48 H 9.442566 5.892868 11.027636 3.411086 8.807596 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512870 8.386327 33 H 5.732441 4.912395 6.826535 6.151703 7.009347 34 H 7.025605 6.429264 8.245529 7.742177 8.564249 35 H 6.188024 4.660957 7.125907 5.841608 6.979968 36 H 7.661227 6.340468 8.715634 7.574525 8.680489 37 H 6.510341 5.573626 7.606848 6.817889 7.743645 38 H 6.875143 5.164546 7.722426 6.240647 7.449101 39 H 8.704202 6.881846 9.575610 7.946615 9.241727 40 H 11.150176 10.190954 12.375721 11.515050 12.545942 41 H 11.133141 9.364076 12.047993 10.426534 11.729441 42 H 9.279963 8.532165 10.409054 9.746051 10.623503 43 H 2.927464 4.311186 4.259347 5.312264 5.292572 44 H 9.751015 8.197425 10.478107 9.043555 10.156532 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324264 3.300744 0.000000 34 H 9.927223 2.577938 1.778457 0.000000 35 H 8.219208 3.061658 4.289974 4.727906 0.000000 36 H 9.955397 2.501117 4.743213 4.519876 1.775655 37 H 9.049482 2.483796 4.906066 4.855772 1.774296 38 H 8.614341 4.033244 2.566971 3.473979 3.487209 39 H 10.381478 4.310798 4.507704 4.621124 3.491371 40 H 13.895598 4.521076 6.125969 4.662365 6.452112 41 H 12.859545 5.808988 6.569869 6.159164 5.525993 42 H 11.906727 4.727150 3.640893 2.544184 6.712141 43 H 6.626581 5.172263 4.590871 5.263722 5.934391 44 H 11.148174 6.857777 4.779967 5.184239 7.047472 45 H 4.583063 6.842577 5.943791 7.048333 6.647899 46 H 4.597578 5.563241 4.414442 5.917118 3.817582 47 H 2.673750 8.957176 7.721297 9.091371 8.142040 48 H 2.673390 8.041724 6.638517 8.268403 6.066504 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983675 4.822040 0.000000 39 H 3.134723 4.672886 2.394301 0.000000 40 H 4.960407 6.180214 6.006812 4.954214 0.000000 41 H 4.505687 6.274829 4.731283 2.501032 4.303223 42 H 6.195831 7.016237 4.496622 5.224590 4.234992 43 H 6.849162 5.674812 6.556690 8.261335 9.376355 44 H 7.091791 8.242655 3.647723 4.459287 6.724887 45 H 7.970236 6.712384 7.409680 9.223327 11.207294 46 H 5.513829 4.974230 4.243797 5.854380 9.416654 47 H 9.700531 8.515492 8.757885 10.637974 13.290565 48 H 7.822024 7.237412 6.325724 7.910753 11.840326 41 42 43 44 45 41 H 0.000000 42 H 5.989472 0.000000 43 H 10.433091 7.587717 0.000000 44 H 5.408667 4.166922 9.274833 0.000000 45 H 11.589759 9.338257 2.281063 10.236633 0.000000 46 H 8.334832 7.936878 4.777697 7.401810 4.298912 47 H 13.105130 11.247230 4.716004 11.429499 2.459397 48 H 10.352029 10.137575 6.332117 8.996933 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357705783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815137058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2451 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001384 -0.000001692 -0.000001202 2 9 0.000000940 -0.000001219 0.000001134 3 9 -0.000000584 0.000000903 0.000002725 4 8 -0.000000615 0.000000810 0.000000763 5 7 0.000000329 -0.000000393 0.000002347 6 7 -0.000000008 -0.000000291 -0.000001471 7 7 -0.000000196 0.000000239 0.000002702 8 7 0.000000100 -0.000000659 0.000004295 9 7 -0.000000782 0.000001235 -0.000003438 10 6 -0.000000084 0.000000210 0.000000388 11 6 0.000000229 -0.000000496 -0.000000589 12 6 0.000000403 -0.000000837 0.000001223 13 6 -0.000000198 0.000000193 0.000001436 14 6 -0.000000381 0.000000738 -0.000001245 15 6 0.000000450 -0.000000531 -0.000001443 16 6 0.000000313 -0.000000290 0.000001033 17 6 -0.000000813 0.000001132 0.000001530 18 6 0.000000770 -0.000000536 -0.000001779 19 6 0.000000066 -0.000000192 0.000001849 20 6 -0.000000861 0.000001375 0.000001985 21 6 0.000000412 -0.000000816 0.000003230 22 6 0.000001085 -0.000001613 -0.000002007 23 6 -0.000000753 0.000000587 0.000002336 24 6 0.000000164 -0.000000316 -0.000002238 25 6 0.000000129 0.000000130 0.000003550 26 6 0.000000396 -0.000000778 -0.000002802 27 6 -0.000000383 0.000000489 -0.000001728 28 6 0.000000445 -0.000000310 -0.000003193 29 6 -0.000000729 0.000001016 -0.000002381 30 6 -0.000000351 0.000000455 -0.000002728 31 6 -0.000000464 0.000000977 -0.000003263 32 1 0.000000506 -0.000000753 -0.000000587 33 1 0.000000589 -0.000000852 0.000000860 34 1 0.000001010 -0.000001282 0.000001149 35 1 -0.000000781 0.000001036 -0.000001314 36 1 -0.000000590 0.000000836 -0.000000902 37 1 -0.000000198 0.000000330 -0.000002097 38 1 -0.000000600 0.000000771 0.000001282 39 1 -0.000001220 0.000001632 0.000001312 40 1 0.000000463 -0.000000694 0.000001998 41 1 -0.000001473 0.000002011 0.000002311 42 1 0.000001100 -0.000001600 0.000003099 43 1 0.000001513 -0.000002157 -0.000002221 44 1 -0.000000623 0.000000747 0.000004270 45 1 0.000001102 -0.000001403 -0.000003102 46 1 -0.000000681 0.000000937 -0.000001458 47 1 0.000000590 -0.000000718 -0.000003639 48 1 -0.000001119 0.000001640 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004295 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000058 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 9.55D-12 DEPred=-2.54D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.47179652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46376 0.53624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 -0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 0.00000 -0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 0.00000 -0.00000 2.65248 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 -0.00000 0.00000 2.69955 A1 1.56210 0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 -0.00000 0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 0.00000 1.93593 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 -0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 -0.00000 0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 0.00000 1.88250 A24 1.89995 0.00000 -0.00000 0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 -0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 0.00000 2.10625 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 0.00000 1.92339 A31 1.92852 0.00000 -0.00000 0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 -0.00000 0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 -0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 -0.00000 0.00000 0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 0.00000 2.15532 A42 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 0.00000 2.05817 A44 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 0.00000 2.11124 A50 2.12339 -0.00000 -0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 -0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 -0.00000 0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 -0.00000 0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10884 -0.00000 -0.00000 0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 0.00000 2.06871 A61 2.08500 0.00000 -0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 -0.00000 0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 -0.00000 0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 -0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 0.00000 2.09973 A71 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 0.00000 2.10862 A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 -0.00000 0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 0.00000 2.08931 A76 2.10122 0.00000 -0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 -0.00000 0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10231 A80 2.09218 -0.00000 -0.00000 0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 -0.00000 0.00000 -0.00000 2.09585 A82 2.09324 0.00000 -0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A84 3.14166 -0.00000 -0.00000 0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 -0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D5 -2.85325 -0.00000 -0.00000 0.00000 -0.00000 -2.85326 D6 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3.13664 D78 -0.00260 0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D80 -3.13632 -0.00000 -0.00000 -0.00000 -0.00000 -3.13632 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 -0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 -0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 -0.00000 -0.00000 0.00000 -0.00000 -3.12646 D87 3.13054 0.00000 0.00000 -0.00000 0.00000 3.13054 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96799 -0.00000 -0.00002 0.00000 -0.00002 -2.96801 D90 0.17562 -0.00000 -0.00002 0.00000 -0.00002 0.17560 D91 0.18812 -0.00000 -0.00003 0.00000 -0.00003 0.18809 D92 -2.95145 -0.00000 -0.00003 0.00000 -0.00003 -2.95148 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.410091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632367 2.627219 2 9 0 -3.562717 -1.019396 1.751025 3 9 0 -6.953504 -0.906463 -1.481395 4 8 0 -0.769918 0.276134 -1.203116 5 7 0 -2.139458 1.986225 0.764321 6 7 0 1.556497 -1.068163 0.257567 7 7 0 -1.855724 2.696817 -0.348932 8 7 0 -3.727027 3.486205 0.631613 9 7 0 8.614130 0.926840 -1.746309 10 6 0 -1.497960 -0.215958 -0.101463 11 6 0 -0.872970 -1.582247 0.305329 12 6 0 -1.382476 0.793795 1.068550 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536014 -0.888551 15 6 0 0.489481 -1.405528 0.914393 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417751 -0.207616 -1.772131 18 6 0 2.656134 -0.963915 1.077845 19 6 0 -5.274464 -0.974720 0.158349 20 6 0 -4.752257 -0.367601 -2.134346 21 6 0 -3.261649 2.458892 1.325460 22 6 0 2.412125 -1.233180 2.402277 23 6 0 -5.660247 -0.748766 -1.156410 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836590 3.584769 -0.383129 26 6 0 5.139769 -0.644747 1.221758 27 6 0 3.983330 -0.109723 -0.833261 28 6 0 6.342745 -0.258777 0.652452 29 6 0 5.180910 0.277405 -1.414441 30 6 0 6.368265 0.205823 -0.671545 31 6 0 7.606040 0.603030 -1.263882 32 1 0 -1.530800 -2.008693 1.069481 33 1 0 -0.332063 1.063933 1.199498 34 1 0 -1.766367 0.383441 2.001128 35 1 0 -0.133946 -2.135053 -1.652023 36 1 0 -1.794042 -2.674794 -1.326889 37 1 0 -0.424287 -3.510970 -0.570043 38 1 0 -0.985779 1.225719 -1.277558 39 1 0 -2.686393 0.084274 -2.517595 40 1 0 -5.988679 -1.270790 0.917947 41 1 0 -5.088635 -0.201818 -3.152059 42 1 0 -3.687848 2.036030 2.224126 43 1 0 3.095440 -1.208801 3.239826 44 1 0 -2.900929 4.328222 -1.165543 45 1 0 5.137316 -1.016723 2.241294 46 1 0 3.057959 -0.056552 -1.396697 47 1 0 7.264296 -0.319334 1.222359 48 1 0 5.204645 0.636826 -2.438263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998341 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687362 3.058258 4.821429 7 N 5.869592 4.597161 6.344562 2.787169 1.350844 8 N 7.094656 4.645484 5.845554 4.734478 2.188133 9 N 9.345173 12.817753 15.677450 9.422252 11.093476 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814271 12 C 3.593710 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109467 6.391004 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751148 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639089 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884151 3.517135 5.730083 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040069 5.810713 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624116 11.079010 5.079910 6.604503 25 C 7.016480 5.126423 6.190828 3.986298 2.087577 26 C 4.702662 8.726612 12.394466 6.453870 7.753606 27 C 4.966884 8.028006 10.984955 4.783205 6.665869 28 C 6.077045 9.995179 13.481953 7.370159 8.774983 29 C 6.285576 9.388977 12.192212 5.954580 7.826548 30 C 6.759459 10.295359 13.392631 7.158294 8.809818 31 C 8.183990 11.681741 14.639201 8.382555 10.049953 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241223 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958013 6.931444 2.533732 5.181286 36 H 4.822374 3.916901 5.456273 3.126040 5.120310 37 H 3.893463 4.630880 7.088350 3.855179 5.911134 38 H 5.144986 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781118 3.094368 5.749232 4.832964 2.128620 43 H 2.449357 6.825208 11.106872 6.073365 6.613658 44 H 7.958088 6.127100 6.627598 4.578432 3.128764 45 H 4.435178 8.713837 12.651423 6.959229 8.009406 46 H 4.893489 7.393820 10.047831 3.847180 5.987995 47 H 6.780615 10.862495 14.484504 8.413449 9.693090 48 H 7.109493 9.856969 12.293003 6.111554 8.124855 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709964 12.826107 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572415 2.419651 3.596792 10.386206 1.549796 13 C 4.631538 3.311428 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069516 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152561 4.298463 12.859303 2.570149 17 C 5.440898 3.591818 4.417913 12.085273 2.544956 18 C 1.375836 5.982768 7.794064 6.859192 4.382545 19 C 6.832321 5.042350 4.745355 14.146968 3.860726 20 C 6.783245 4.579111 4.853190 13.434525 3.840059 21 C 6.065892 2.199277 1.324150 12.361920 3.507353 22 C 2.314976 6.420948 7.943365 7.767968 4.753128 23 C 7.360893 5.196004 4.986918 14.384487 4.326827 24 C 2.449016 6.709745 8.678905 5.391732 5.485050 25 C 6.431134 1.323528 1.353623 11.833927 4.039404 26 C 3.734807 7.910123 9.799649 4.832235 6.781904 27 C 2.828079 6.496599 8.632854 4.832435 5.530945 28 C 4.870237 8.772297 10.743633 3.509834 7.876984 29 C 4.212189 7.516853 9.686799 3.509829 6.824560 30 C 5.063536 8.599018 10.694580 2.592084 7.898125 31 C 6.457914 9.733758 11.846688 1.163544 9.214378 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999955 2.717626 4.209000 9.419711 2.165626 34 H 4.023504 3.298860 3.917513 11.049583 2.202773 35 H 2.764487 5.292403 7.051508 9.268922 2.819166 36 H 4.039540 5.460257 6.747598 11.021694 2.763188 37 H 3.252038 6.374521 7.830232 10.137591 3.497063 38 H 3.752556 1.945065 4.033507 9.615992 1.929756 39 H 5.199207 3.495495 4.751165 11.358108 2.709281 40 H 7.576730 5.867555 5.275041 15.005661 4.724238 41 H 7.518902 5.168299 5.456342 13.820845 4.711611 42 H 6.403634 3.227065 2.154215 12.974334 3.908379 43 H 3.358867 7.255829 8.682852 7.738117 5.766218 44 H 7.142469 2.102567 2.149697 12.020952 4.873413 45 H 4.093908 8.330802 10.071942 5.636192 7.082134 46 H 2.452414 5.729147 7.918409 5.653347 4.739139 47 H 5.836997 9.733494 11.646472 3.491131 8.862298 48 H 4.845974 7.645762 9.864982 3.491060 7.149320 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404543 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803880 2.523855 3.402193 5.991629 5.401268 22 C 3.912913 4.504049 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528352 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680760 8.288422 6.583144 4.722122 27 C 5.200804 5.764122 6.971623 5.365784 4.115870 28 C 7.344291 7.807694 9.382832 7.655804 5.970289 29 C 6.562422 7.036330 8.237089 6.632495 5.501385 30 C 7.522430 7.965401 9.363140 7.679903 6.298551 31 C 8.895587 9.288167 10.656924 8.982965 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077378 35 H 2.164018 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635899 6.479562 41 H 5.624139 5.704419 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568645 43 H 4.949647 5.364379 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867386 8.570084 6.883496 4.849144 46 H 4.547179 5.149562 6.111819 4.615960 3.709171 47 H 8.285590 8.719483 10.374908 8.627783 6.868244 48 H 7.027729 7.464083 8.476810 6.967869 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090196 6.840838 4.147681 4.709695 22 C 6.648724 7.243268 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080351 7.279765 5.198593 4.728401 26 C 9.106824 9.076652 2.508191 10.473584 10.449518 27 C 8.053814 7.461037 2.478592 9.350843 8.835712 28 C 10.293230 10.057262 3.777470 11.649732 11.440156 29 C 9.370136 8.619754 3.758572 10.646893 9.980085 30 C 10.414483 9.856385 4.267149 11.731817 11.230966 31 C 11.754085 11.065236 5.695662 13.054478 12.426879 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468657 3.613348 5.446781 5.718559 34 H 2.909060 4.160998 4.714481 4.188935 5.155748 35 H 4.550470 3.809568 4.075327 5.572139 4.968431 36 H 3.361563 2.986911 5.339843 4.148436 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590967 7.110537 3.981130 5.089861 43 H 7.567557 8.279115 2.219712 8.922196 9.548596 44 H 5.484119 4.605310 7.995027 5.958821 5.139723 45 H 9.245921 9.484272 2.740925 10.618172 10.833801 46 H 7.275060 6.488343 2.666108 8.525870 7.851137 47 H 11.234539 11.094395 4.655269 12.600879 12.476672 48 H 9.697474 8.689219 4.628207 10.915640 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860905 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229773 8.000704 0.000000 26 C 8.956961 3.029839 11.059243 1.403628 9.169884 27 C 7.984208 3.768229 9.670128 1.403630 7.769376 28 C 10.004152 4.411477 12.148411 2.425153 10.005272 29 C 9.140172 4.951301 10.892672 2.426028 8.733989 30 C 10.089578 5.212500 12.076068 2.799649 9.809679 31 C 11.324998 6.617337 13.335414 4.228188 10.895641 32 H 4.797987 4.233724 4.857401 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632139 3.889984 34 H 2.645731 4.498242 5.139478 5.982694 4.132621 35 H 6.304939 4.871674 5.719040 4.864291 6.452188 36 H 5.961842 5.803170 4.322752 6.375339 6.415584 37 H 6.876250 4.697686 5.948855 5.370265 7.496910 38 H 3.670967 5.579707 5.075817 5.536905 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102678 40 H 4.638242 8.531011 2.164101 9.965668 5.933373 41 H 5.519550 9.390195 2.146743 9.746187 5.203549 42 H 1.080768 6.923088 4.803485 8.248579 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478625 5.778384 8.579167 1.081219 45 H 9.135714 2.738510 11.322701 2.164574 9.573113 46 H 7.326325 4.029115 8.748943 2.148171 7.002302 47 H 10.886905 5.076504 13.148642 3.409850 10.947489 48 H 9.442651 5.892871 11.027642 3.411086 8.807689 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386326 33 H 5.732454 4.912453 6.826557 6.151762 7.009390 34 H 7.025618 6.429307 8.245549 7.742223 8.564284 35 H 6.188029 4.660933 7.125907 5.841583 6.979956 36 H 7.661229 6.340449 8.715632 7.574504 8.680477 37 H 6.510338 5.573585 7.606838 6.817846 7.743617 38 H 6.875141 5.164577 7.722430 6.240680 7.449120 39 H 8.704197 6.881847 9.575605 7.946616 9.241726 40 H 11.150183 10.190965 12.375729 11.515062 12.545952 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279986 8.532224 10.409088 9.746118 10.623557 43 H 2.927462 4.311190 4.259348 5.312269 5.292576 44 H 9.751023 8.197487 10.478129 9.043627 10.156582 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324311 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955383 2.501116 4.743216 4.519874 1.775655 37 H 9.049451 2.483797 4.906070 4.855773 1.774296 38 H 8.614365 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621125 3.491362 40 H 13.895609 4.521078 6.125969 4.662368 6.452099 41 H 12.859540 5.808992 6.569867 6.159166 5.525979 42 H 11.906788 4.727139 3.640897 2.544183 6.712129 43 H 6.626585 5.172264 4.590864 5.263722 5.934396 44 H 11.148234 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842581 5.943784 7.048332 6.647916 46 H 4.597579 5.563236 4.414517 5.917172 3.817540 47 H 2.673750 8.957177 7.721310 9.091384 8.142045 48 H 2.673390 8.041720 6.638589 8.268458 6.066469 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822040 0.000000 39 H 3.134729 4.672886 2.394301 0.000000 40 H 4.960392 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501032 4.303223 42 H 6.195811 7.016226 4.496618 5.224575 4.234971 43 H 6.849165 5.674818 6.556675 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459278 6.724883 45 H 7.970249 6.712400 7.409666 9.223320 11.207299 46 H 5.513799 4.974173 4.243846 5.854385 9.416666 47 H 9.700534 8.515489 8.757883 10.637968 13.290571 48 H 7.821995 7.237357 6.325771 7.910757 11.840339 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587725 0.000000 44 H 5.408656 4.166922 9.274823 0.000000 45 H 11.589754 9.338261 2.281056 10.236619 0.000000 46 H 8.334829 7.936950 4.777701 7.401893 4.298911 47 H 13.105123 11.247255 4.716004 11.429509 2.459396 48 H 10.352025 10.137656 6.332123 8.997030 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355323727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812754506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3469. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3469. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001275 -0.000001753 -0.000001411 2 9 0.000000839 -0.000001209 0.000000993 3 9 -0.000000719 0.000000876 0.000002710 4 8 -0.000000568 0.000000788 0.000000571 5 7 0.000000359 -0.000000576 0.000002366 6 7 0.000000199 -0.000000142 -0.000001411 7 7 -0.000000207 0.000000159 0.000002720 8 7 0.000000296 -0.000000442 0.000004060 9 7 -0.000000816 0.000001263 -0.000003441 10 6 -0.000000061 0.000000026 0.000000598 11 6 0.000000152 -0.000000204 -0.000000599 12 6 0.000000487 -0.000000716 0.000001195 13 6 -0.000000243 0.000000248 0.000001157 14 6 -0.000000383 0.000000550 -0.000001274 15 6 0.000000460 -0.000000628 -0.000001119 16 6 0.000000287 -0.000000372 0.000001379 17 6 -0.000000802 0.000001110 0.000001548 18 6 0.000000501 -0.000000714 -0.000001848 19 6 0.000000122 -0.000000185 0.000001911 20 6 -0.000000989 0.000001345 0.000002013 21 6 0.000000656 -0.000000945 0.000003178 22 6 0.000001179 -0.000001563 -0.000001967 23 6 -0.000000516 0.000000686 0.000002204 24 6 0.000000231 -0.000000296 -0.000002216 25 6 -0.000000273 0.000000227 0.000003762 26 6 0.000000616 -0.000000764 -0.000002836 27 6 -0.000000383 0.000000596 -0.000001936 28 6 0.000000323 -0.000000369 -0.000003159 29 6 -0.000000658 0.000000991 -0.000002232 30 6 -0.000000300 0.000000512 -0.000002847 31 6 -0.000000631 0.000000900 -0.000003160 32 1 0.000000543 -0.000000742 -0.000000580 33 1 0.000000569 -0.000000811 0.000000892 34 1 0.000000954 -0.000001368 0.000001118 35 1 -0.000000739 0.000001082 -0.000001328 36 1 -0.000000585 0.000000843 -0.000000894 37 1 -0.000000214 0.000000353 -0.000002094 38 1 -0.000000603 0.000000814 0.000001303 39 1 -0.000001186 0.000001616 0.000001354 40 1 0.000000452 -0.000000697 0.000002024 41 1 -0.000001483 0.000002008 0.000002301 42 1 0.000001033 -0.000001535 0.000003134 43 1 0.000001552 -0.000002121 -0.000002246 44 1 -0.000000591 0.000000711 0.000004276 45 1 0.000001081 -0.000001441 -0.000003079 46 1 -0.000000648 0.000000952 -0.000001453 47 1 0.000000587 -0.000000737 -0.000003627 48 1 -0.000001155 0.000001672 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000014 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -3.18D-11 DEPred=-2.41D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.95056181D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.694659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632387 2.627216 2 9 0 -3.562714 -1.019385 1.751031 3 9 0 -6.953511 -0.906457 -1.481378 4 8 0 -0.769920 0.276119 -1.203128 5 7 0 -2.139444 1.986225 0.764307 6 7 0 1.556494 -1.068167 0.257567 7 7 0 -1.855713 2.696809 -0.348952 8 7 0 -3.727003 3.486217 0.631603 9 7 0 8.614120 0.926876 -1.746295 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872973 -1.582254 0.305328 12 6 0 -1.382467 0.793793 1.068539 13 6 0 -2.971774 -0.418665 -0.466349 14 6 0 -0.802247 -2.536026 -0.888548 15 6 0 0.489479 -1.405537 0.914392 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417756 -0.207626 -1.772131 18 6 0 2.656131 -0.963923 1.077845 19 6 0 -5.274465 -0.974710 0.158361 20 6 0 -4.752264 -0.367608 -2.134340 21 6 0 -3.261627 2.458904 1.325451 22 6 0 2.412123 -1.233197 2.402276 23 6 0 -5.660252 -0.748762 -1.156398 24 6 0 3.943307 -0.572076 0.491433 25 6 0 -2.836572 3.584768 -0.383146 26 6 0 5.139767 -0.644767 1.221754 27 6 0 3.983321 -0.109696 -0.833249 28 6 0 6.342742 -0.258788 0.652451 29 6 0 5.180900 0.277442 -1.414426 30 6 0 6.368257 0.205840 -0.671536 31 6 0 7.606031 0.603058 -1.263870 32 1 0 -1.530804 -2.008695 1.069482 33 1 0 -0.332052 1.063926 1.199482 34 1 0 -1.766357 0.383444 2.001119 35 1 0 -0.133949 -2.135071 -1.652020 36 1 0 -1.794048 -2.674803 -1.326888 37 1 0 -0.424297 -3.510983 -0.570036 38 1 0 -0.985777 1.225704 -1.277573 39 1 0 -2.686399 0.084257 -2.517598 40 1 0 -5.988679 -1.270773 0.917963 41 1 0 -5.088645 -0.201830 -3.152053 42 1 0 -3.687824 2.036050 2.224123 43 1 0 3.095439 -1.208820 3.239824 44 1 0 -2.900912 4.328218 -1.165564 45 1 0 5.137317 -1.016766 2.241282 46 1 0 3.057948 -0.056510 -1.396681 47 1 0 7.264296 -0.319360 1.222352 48 1 0 5.204631 0.636885 -2.438241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545426 4.266741 6.301802 0.000000 5 N 4.998351 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332832 8.687363 3.058257 4.821417 7 N 5.869604 4.597160 6.344561 2.787168 1.350844 8 N 7.094665 4.645488 5.845565 4.734481 2.188134 9 N 9.345172 12.817741 15.677449 9.422246 11.093443 10 C 3.815713 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593720 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826798 14 C 3.952749 4.109472 6.391009 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298646 5.639079 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884158 3.517138 5.730092 4.167358 1.340747 22 C 1.712500 6.014027 10.144193 5.040076 5.810713 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624108 11.079009 5.079909 6.604486 25 C 7.016491 5.126424 6.190832 3.986300 2.087577 26 C 4.702662 8.726606 12.394466 6.453874 7.753599 27 C 4.966883 8.027994 10.984954 4.783196 6.665833 28 C 6.077045 9.995171 13.481953 7.370160 8.774969 29 C 6.285575 9.388965 12.192212 5.954570 7.826510 30 C 6.759459 10.295348 13.392631 7.158289 8.809790 31 C 8.183990 11.681729 14.639201 8.382549 10.049922 32 H 2.797387 2.360487 6.093240 3.311205 4.052526 33 H 3.241236 3.883499 7.410340 2.566107 2.075254 34 H 3.293701 2.292896 6.379514 3.357321 2.058593 35 H 4.400839 4.958018 6.931454 2.533732 5.181287 36 H 4.822371 3.916909 5.456279 3.126035 5.120311 37 H 3.893455 4.630882 7.088352 3.855178 5.911134 38 H 5.144997 4.566560 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973148 2.577306 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781123 3.094374 5.749244 4.832967 2.128620 43 H 2.449357 6.825202 11.106870 6.073373 6.613660 44 H 7.958100 6.127100 6.627603 4.578432 3.128764 45 H 4.435178 8.713833 12.651423 6.959235 8.009411 46 H 4.893488 7.393806 10.047830 3.847164 5.987948 47 H 6.780615 10.862489 14.484505 8.413452 9.693083 48 H 7.109492 9.856955 12.293003 6.111539 8.124806 6 7 8 9 10 6 N 0.000000 7 N 5.117232 0.000000 8 N 6.985532 2.255300 0.000000 9 N 7.603009 10.709931 12.826064 0.000000 10 C 3.191369 2.945078 4.383170 10.308524 0.000000 11 C 2.483722 4.438946 5.825920 10.025458 1.556547 12 C 3.572402 2.419652 3.596792 10.386180 1.549796 13 C 4.631536 3.311427 4.126012 11.733784 1.531782 14 C 3.005303 5.365027 6.865309 10.069527 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152560 4.298469 12.859295 2.570149 17 C 5.440898 3.591818 4.417924 12.085272 2.544956 18 C 1.375835 5.982762 7.794053 6.859192 4.382543 19 C 6.832319 5.042349 4.745363 14.146962 3.860726 20 C 6.783246 4.579112 4.853202 13.434525 3.840060 21 C 6.065880 2.199277 1.324150 12.361881 3.507357 22 C 2.314976 6.420952 7.943363 7.767967 4.753130 23 C 7.360893 5.196003 4.986928 14.384486 4.326827 24 C 2.449016 6.709731 8.678885 5.391731 5.485046 25 C 6.431124 1.323528 1.353623 11.833888 4.039406 26 C 3.734806 7.910120 9.799639 4.832235 6.781902 27 C 2.828080 6.496563 8.632814 4.832435 5.530934 28 C 4.870236 8.772288 10.743615 3.509834 7.876981 29 C 4.212190 7.516814 9.686754 3.509829 6.824549 30 C 5.063536 8.598992 10.694546 2.592083 7.898117 31 C 6.457914 9.733728 11.846648 1.163544 9.214369 32 H 3.327944 4.925372 5.933725 10.930035 2.141516 33 H 2.999939 2.717627 4.208999 9.419680 2.165626 34 H 4.023492 3.298860 3.917513 11.049558 2.202773 35 H 2.764490 5.292402 7.051514 9.268932 2.819167 36 H 4.039543 5.460254 6.747605 11.021703 2.763188 37 H 3.252047 6.374520 7.830237 10.137611 3.497063 38 H 3.752551 1.945064 4.033509 9.615977 1.929756 39 H 5.199208 3.495496 4.751174 11.358109 2.709281 40 H 7.576728 5.867553 5.275048 15.005654 4.724238 41 H 7.518904 5.168300 5.456355 13.820849 4.711611 42 H 6.403622 3.227065 2.154215 12.974294 3.908383 43 H 3.358867 7.255836 8.682851 7.738114 5.766221 44 H 7.142460 2.102567 2.149697 12.020912 4.873414 45 H 4.093905 8.330812 10.071946 5.636192 7.082136 46 H 2.452417 5.729098 7.918359 5.653346 4.739123 47 H 5.836996 9.733490 11.646461 3.491131 8.862297 48 H 4.845976 7.645709 9.864924 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486851 17 C 3.561090 3.635195 1.395888 3.611517 4.890694 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740912 4.791953 2.440275 4.675112 6.152067 21 C 4.803882 2.523855 3.402200 5.991633 5.401266 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062536 2.795182 5.183268 6.522171 24 C 4.924596 5.528338 6.982781 5.318057 3.578056 25 C 5.570264 3.465741 4.006580 6.469779 6.135909 26 C 6.154004 6.680753 8.288421 6.583143 4.722121 27 C 5.200806 5.764093 6.971616 5.365799 4.115871 28 C 7.344290 7.807683 9.382830 7.655806 5.970288 29 C 6.562423 7.036300 8.237082 6.632510 5.501386 30 C 7.522430 7.965379 9.363135 7.679912 6.298551 31 C 8.895587 9.288143 10.656919 8.982975 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860911 4.219359 3.077373 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624139 5.704420 3.426537 5.380068 7.007164 42 H 4.969637 2.862385 3.711737 6.238522 5.568642 43 H 4.949647 5.364380 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798626 7.183243 6.978317 45 H 6.339659 6.867389 8.570085 6.883488 4.849142 46 H 4.547182 5.149524 6.111810 4.615983 3.709173 47 H 8.285588 8.719477 10.374908 8.627782 6.868243 48 H 7.027732 7.464046 8.476800 6.967890 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440344 4.090204 6.840826 4.147689 4.709705 22 C 6.648721 7.243270 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232572 9.085672 25 C 4.603361 4.080357 7.279757 5.198596 4.728407 26 C 9.106821 9.076654 2.508191 10.473581 10.449520 27 C 8.053806 7.461035 2.478592 9.350837 8.835712 28 C 10.293225 10.057263 3.777470 11.649729 11.440157 29 C 9.370127 8.619752 3.758572 10.646887 9.980085 30 C 10.414476 9.856385 4.267149 11.731812 11.230967 31 C 11.754077 11.065235 5.695662 13.054473 12.426880 32 H 2.755095 3.857357 4.315327 3.989269 4.830677 33 H 4.123354 4.468658 3.613337 5.446781 5.718560 34 H 2.909059 4.160997 4.714470 4.188934 5.155748 35 H 4.550476 3.809575 4.075327 5.572147 4.968440 36 H 3.361570 2.986910 5.339844 4.148444 3.837469 37 H 4.552377 4.617142 4.323432 5.521537 5.573074 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348601 4.590977 7.110524 3.981141 5.089873 43 H 7.567554 8.279118 2.219712 8.922192 9.548597 44 H 5.484121 4.605316 7.995020 5.958823 5.139728 45 H 9.245919 9.484275 2.740924 10.618170 10.833803 46 H 7.275050 6.488339 2.666108 8.525863 7.851135 47 H 11.234536 11.094397 4.655269 12.600876 12.476675 48 H 9.697464 8.689215 4.628207 10.915633 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711910 8.835275 0.000000 24 C 7.860884 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229778 8.000688 0.000000 26 C 8.956950 3.029839 11.059242 1.403628 9.169878 27 C 7.984170 3.768228 9.670126 1.403630 7.769338 28 C 10.004134 4.411476 12.148411 2.425153 10.005259 29 C 9.140130 4.951300 10.892669 2.426028 8.733946 30 C 10.089545 5.212499 12.076067 2.799649 9.809649 31 C 11.324961 6.617335 13.335412 4.228187 10.895606 32 H 4.797990 4.233724 4.857398 5.688929 5.924694 33 H 3.247189 3.775445 6.101289 4.632120 3.889984 34 H 2.645731 4.498239 5.139477 5.982678 4.132621 35 H 6.304944 4.871671 5.719049 4.864294 6.452192 36 H 5.961849 5.803169 4.322758 6.375342 6.415586 37 H 6.876254 4.697683 5.948858 5.370276 7.496912 38 H 3.670969 5.579714 5.075817 5.536900 3.128998 39 H 4.553994 7.206648 3.374994 7.310133 4.102684 40 H 4.638248 8.531007 2.164101 9.965663 5.933375 41 H 5.519559 9.390197 2.146743 9.746190 5.203556 42 H 1.080768 6.923082 4.803497 8.248557 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443528 44 H 3.135220 8.478629 5.778388 8.579152 1.081218 45 H 9.135715 2.738511 11.322701 2.164574 9.573121 46 H 7.326277 4.029113 8.748940 2.148172 7.002251 47 H 10.886893 5.076504 13.148642 3.409850 10.947483 48 H 9.442598 5.892869 11.027639 3.411086 8.807632 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732446 4.912417 6.826544 6.151725 7.009363 34 H 7.025609 6.429280 8.245536 7.742194 8.564262 35 H 6.188026 4.660948 7.125907 5.841599 6.979964 36 H 7.661228 6.340461 8.715633 7.574517 8.680485 37 H 6.510339 5.573611 7.606844 6.817873 7.743634 38 H 6.875143 5.164558 7.722429 6.240660 7.449109 39 H 8.704200 6.881847 9.575609 7.946616 9.241727 40 H 11.150179 10.190958 12.375724 11.515055 12.545946 41 H 11.133139 9.364075 12.047991 10.426533 11.729440 42 H 9.279972 8.532187 10.409068 9.746076 10.623524 43 H 2.927463 4.311187 4.259347 5.312265 5.292574 44 H 9.751019 8.197449 10.478117 9.043583 10.156552 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324282 3.300744 0.000000 34 H 9.927237 2.577938 1.778457 0.000000 35 H 8.219202 3.061658 4.289976 4.727907 0.000000 36 H 9.955391 2.501117 4.743214 4.519875 1.775655 37 H 9.049470 2.483796 4.906068 4.855772 1.774296 38 H 8.614351 4.033245 2.566969 3.473979 3.487209 39 H 10.381479 4.310800 4.507703 4.621125 3.491367 40 H 13.895602 4.521077 6.125969 4.662366 6.452107 41 H 12.859543 5.808989 6.569868 6.159165 5.525987 42 H 11.906751 4.727145 3.640895 2.544184 6.712136 43 H 6.626582 5.172263 4.590868 5.263721 5.934393 44 H 11.148198 6.857776 4.779966 5.184239 7.047469 45 H 4.583063 6.842578 5.943789 7.048332 6.647905 46 H 4.597579 5.563239 4.414469 5.917138 3.817566 47 H 2.673750 8.957176 7.721302 9.091375 8.142042 48 H 2.673390 8.041723 6.638543 8.268423 6.066491 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134724 4.672885 2.394301 0.000000 40 H 4.960402 6.180212 6.006812 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195822 7.016232 4.496620 5.224583 4.234981 43 H 6.849163 5.674815 6.556684 8.261332 9.376357 44 H 7.091789 8.242654 3.647722 4.459284 6.724885 45 H 7.970241 6.712390 7.409676 9.223325 11.207296 46 H 5.513818 4.974209 4.243815 5.854382 9.416658 47 H 9.700532 8.515490 8.757885 10.637973 13.290567 48 H 7.822013 7.237391 6.325742 7.910755 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989463 0.000000 43 H 10.433089 7.587719 0.000000 44 H 5.408663 4.166922 9.274829 0.000000 45 H 11.589757 9.338260 2.281061 10.236629 0.000000 46 H 8.334831 7.936905 4.777698 7.401841 4.298911 47 H 13.105127 11.247241 4.716004 11.429504 2.459396 48 H 10.352028 10.137606 6.332119 8.996970 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357383617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814814633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3368 3155. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3344 2939. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001336 -0.000001718 -0.000001334 2 9 0.000000897 -0.000001228 0.000001111 3 9 -0.000000627 0.000000890 0.000002721 4 8 -0.000000572 0.000000790 0.000000666 5 7 0.000000255 -0.000000449 0.000002401 6 7 0.000000032 -0.000000229 -0.000001472 7 7 -0.000000126 0.000000219 0.000002660 8 7 0.000000194 -0.000000625 0.000004259 9 7 -0.000000780 0.000001252 -0.000003453 10 6 -0.000000070 0.000000107 0.000000491 11 6 0.000000190 -0.000000354 -0.000000605 12 6 0.000000480 -0.000000793 0.000001207 13 6 -0.000000208 0.000000229 0.000001288 14 6 -0.000000382 0.000000641 -0.000001254 15 6 0.000000451 -0.000000572 -0.000001258 16 6 0.000000235 -0.000000327 0.000001147 17 6 -0.000000791 0.000001124 0.000001542 18 6 0.000000631 -0.000000628 -0.000001835 19 6 0.000000102 -0.000000187 0.000001861 20 6 -0.000000953 0.000001354 0.000002010 21 6 0.000000512 -0.000000883 0.000003211 22 6 0.000001097 -0.000001606 -0.000001901 23 6 -0.000000626 0.000000630 0.000002301 24 6 0.000000245 -0.000000293 -0.000002237 25 6 -0.000000072 0.000000191 0.000003630 26 6 0.000000567 -0.000000756 -0.000002806 27 6 -0.000000355 0.000000565 -0.000001902 28 6 0.000000380 -0.000000294 -0.000003296 29 6 -0.000000560 0.000000992 -0.000002231 30 6 -0.000000257 0.000000509 -0.000002849 31 6 -0.000000768 0.000000870 -0.000003099 32 1 0.000000536 -0.000000746 -0.000000584 33 1 0.000000577 -0.000000831 0.000000877 34 1 0.000000977 -0.000001323 0.000001135 35 1 -0.000000762 0.000001059 -0.000001320 36 1 -0.000000580 0.000000839 -0.000000894 37 1 -0.000000210 0.000000354 -0.000002099 38 1 -0.000000612 0.000000793 0.000001295 39 1 -0.000001204 0.000001630 0.000001335 40 1 0.000000466 -0.000000696 0.000002003 41 1 -0.000001480 0.000002014 0.000002301 42 1 0.000001078 -0.000001546 0.000003077 43 1 0.000001549 -0.000002135 -0.000002223 44 1 -0.000000605 0.000000742 0.000004259 45 1 0.000001083 -0.000001416 -0.000003074 46 1 -0.000000680 0.000000934 -0.000001459 47 1 0.000000567 -0.000000725 -0.000003622 48 1 -0.000001156 0.000001634 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004259 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000037 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.14D-11 DEPred=-2.69D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.69782835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 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3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.878987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632336 2.627222 2 9 0 -3.562722 -1.019413 1.751016 3 9 0 -6.953494 -0.906475 -1.481420 4 8 0 -0.769916 0.276159 -1.203099 5 7 0 -2.139479 1.986225 0.764344 6 7 0 1.556503 -1.068158 0.257566 7 7 0 -1.855741 2.696830 -0.348900 8 7 0 -3.727066 3.486186 0.631631 9 7 0 8.614147 0.926784 -1.746331 10 6 0 -1.497962 -0.215946 -0.101454 11 6 0 -0.872965 -1.582236 0.305329 12 6 0 -1.382490 0.793798 1.068568 13 6 0 -2.971771 -0.418655 -0.466350 14 6 0 -0.802233 -2.535993 -0.888558 15 6 0 0.489485 -1.405514 0.914393 16 6 0 -3.934363 -0.804123 0.467451 17 6 0 -3.417744 -0.207601 -1.772132 18 6 0 2.656139 -0.963903 1.077844 19 6 0 -5.274461 -0.974734 0.158332 20 6 0 -4.752247 -0.367591 -2.134354 21 6 0 -3.261682 2.458873 1.325474 22 6 0 2.412127 -1.233155 2.402279 23 6 0 -5.660240 -0.748771 -1.156427 24 6 0 3.943319 -0.572075 0.491427 25 6 0 -2.836618 3.584770 -0.383100 26 6 0 5.139771 -0.644714 1.221766 27 6 0 3.983345 -0.109769 -0.833280 28 6 0 6.342750 -0.258758 0.652455 29 6 0 5.180927 0.277345 -1.414465 30 6 0 6.368277 0.205795 -0.671558 31 6 0 7.606054 0.602987 -1.263900 32 1 0 -1.530793 -2.008690 1.069478 33 1 0 -0.332079 1.063942 1.199521 34 1 0 -1.766381 0.383435 2.001141 35 1 0 -0.133943 -2.135023 -1.652029 36 1 0 -1.794034 -2.674778 -1.326895 37 1 0 -0.424271 -3.510950 -0.570058 38 1 0 -0.985782 1.225743 -1.277535 39 1 0 -2.686385 0.084301 -2.517589 40 1 0 -5.988678 -1.270816 0.917924 41 1 0 -5.088621 -0.201801 -3.152067 42 1 0 -3.687886 2.035997 2.224132 43 1 0 3.095440 -1.208771 3.239829 44 1 0 -2.900958 4.328229 -1.165508 45 1 0 5.137313 -1.016652 2.241316 46 1 0 3.057977 -0.056622 -1.396725 47 1 0 7.264297 -0.319290 1.222371 48 1 0 5.204667 0.636730 -2.438300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545402 4.266740 6.301803 0.000000 5 N 4.998324 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332845 8.687363 3.058261 4.821448 7 N 5.869573 4.597161 6.344563 2.787170 1.350844 8 N 7.094641 4.645477 5.845536 4.734473 2.188133 9 N 9.345175 12.817771 15.677451 9.422264 11.093528 10 C 3.815698 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105089 6.373535 2.395747 3.814271 12 C 3.593694 2.916656 6.358416 2.409079 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826795 14 C 3.952762 4.109461 6.390996 2.829874 4.997077 15 C 1.749151 4.155647 7.834980 2.982933 4.293933 16 C 5.235167 1.353516 3.594958 3.737843 3.331036 17 C 6.233376 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255435 9.944756 4.298640 5.639103 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394580 4.115330 2.358433 4.140122 4.557353 21 C 5.884137 3.517127 5.730069 4.167351 1.340747 22 C 1.712500 6.014038 10.144195 5.040057 5.810710 23 C 7.506175 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624128 11.079011 5.079912 6.604529 25 C 7.016462 5.126419 6.190820 3.986296 2.087576 26 C 4.702662 8.726620 12.394466 6.453866 7.753616 27 C 4.966885 8.028024 10.984957 4.783221 6.665926 28 C 6.077046 9.995189 13.481953 7.370159 8.775003 29 C 6.285578 9.388997 12.192214 5.954596 7.826610 30 C 6.759461 10.295375 13.392632 7.158302 8.809861 31 C 8.183992 11.681758 14.639202 8.382565 10.050002 32 H 2.797391 2.360487 6.093246 3.311205 4.052524 33 H 3.241203 3.883500 7.410339 2.566104 2.075254 34 H 3.293682 2.292899 6.379517 3.357321 2.058593 35 H 4.400854 4.958007 6.931430 2.533733 5.181286 36 H 4.822381 3.916890 5.456262 3.126047 5.120309 37 H 3.893478 4.630876 7.088344 3.855179 5.911133 38 H 5.144969 4.566559 6.340466 0.976652 2.465485 39 H 6.427109 4.495236 4.501501 2.331854 3.832429 40 H 6.973156 2.577306 2.611602 5.841861 5.044625 41 H 8.347282 5.199720 2.601035 4.762156 5.368722 42 H 5.781107 3.094355 5.749213 4.832958 2.128620 43 H 2.449355 6.825214 11.106874 6.073352 6.613652 44 H 7.958069 6.127097 6.627592 4.578430 3.128764 45 H 4.435178 8.713840 12.651424 6.959218 8.009396 46 H 4.893491 7.393842 10.047835 3.847207 5.988071 47 H 6.780615 10.862503 14.484504 8.413444 9.693100 48 H 7.109495 9.856992 12.293006 6.111578 8.124934 6 7 8 9 10 6 N 0.000000 7 N 5.117260 0.000000 8 N 6.985562 2.255301 0.000000 9 N 7.603008 10.710016 12.826175 0.000000 10 C 3.191382 2.945080 4.383161 10.308549 0.000000 11 C 2.483722 4.438948 5.825913 10.025457 1.556548 12 C 3.572434 2.419651 3.596791 10.386245 1.549796 13 C 4.631542 3.311429 4.125993 11.733800 1.531782 14 C 3.005292 5.365030 6.865295 10.069499 2.546800 15 C 1.297597 4.891342 6.464363 8.861670 2.529222 16 C 5.501217 4.152562 4.298451 12.859315 2.570148 17 C 5.440898 3.591818 4.417898 12.085276 2.544956 18 C 1.375836 5.982777 7.794081 6.859193 4.382549 19 C 6.832324 5.042352 4.745341 14.146977 3.860725 20 C 6.783244 4.579112 4.853172 13.434525 3.840059 21 C 6.065912 2.199278 1.324149 12.361982 3.507348 22 C 2.314976 6.420940 7.943365 7.767970 4.753124 23 C 7.360894 5.196005 4.986901 14.384491 4.326827 24 C 2.449016 6.709768 8.678936 5.391732 5.485058 25 C 6.431151 1.323528 1.353623 11.833989 4.039401 26 C 3.734809 7.910127 9.799663 4.832235 6.781906 27 C 2.828076 6.496657 8.632919 4.832435 5.530964 28 C 4.870238 8.772313 10.743660 3.509833 7.876990 29 C 4.212187 7.516917 9.686873 3.509830 6.824580 30 C 5.063535 8.599060 10.694634 2.592083 7.898138 31 C 6.457914 9.733806 11.846750 1.163544 9.214393 32 H 3.327943 4.925373 5.933716 10.930032 2.141516 33 H 2.999979 2.717624 4.209002 9.419757 2.165625 34 H 4.023523 3.298860 3.917513 11.049622 2.202774 35 H 2.764482 5.292403 7.051498 9.268907 2.819164 36 H 4.039535 5.460260 6.747585 11.021679 2.763190 37 H 3.252024 6.374523 7.830225 10.137559 3.497063 38 H 3.752563 1.945067 4.033504 9.616017 1.929756 39 H 5.199206 3.495495 4.751150 11.358109 2.709282 40 H 7.576734 5.867556 5.275028 15.005672 4.724237 41 H 7.518899 5.168299 5.456323 13.820841 4.711611 42 H 6.403653 3.227065 2.154215 12.974396 3.908371 43 H 3.358867 7.255818 8.682851 7.738121 5.766213 44 H 7.142485 2.102567 2.149698 12.021016 4.873411 45 H 4.093912 8.330785 10.071934 5.636191 7.082130 46 H 2.452408 5.729229 7.918492 5.653347 4.739165 47 H 5.836999 9.733497 11.646488 3.491130 8.862300 48 H 4.845971 7.645847 9.865076 3.491061 7.149345 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827320 4.486855 17 C 3.561090 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404556 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851220 5.829261 20 C 4.740911 4.791952 2.440275 4.675103 6.152065 21 C 4.803876 2.523854 3.402183 5.991621 5.401271 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074385 5.062535 2.795182 5.183256 6.522172 24 C 4.924596 5.528375 6.982789 5.318044 3.578056 25 C 5.570261 3.465740 4.006570 6.469772 6.135909 26 C 6.154007 6.680769 8.288423 6.583147 4.722124 27 C 5.200802 5.764168 6.971635 5.365760 4.115868 28 C 7.344293 7.807711 9.382835 7.655802 5.970290 29 C 6.562419 7.036378 8.237101 6.632470 5.501384 30 C 7.522429 7.965435 9.363148 7.679889 6.298551 31 C 8.895586 9.288204 10.656933 8.982949 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618106 34 H 2.745511 1.088790 2.860914 4.219361 3.077384 35 H 2.164019 4.187900 3.522077 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728871 39 H 3.746292 3.881243 2.131195 3.615206 4.907566 40 H 5.161664 5.049980 3.426969 5.635890 6.479565 41 H 5.624139 5.704418 3.426537 5.380060 7.007161 42 H 4.969627 2.862383 3.711715 6.238504 5.568648 43 H 4.949647 5.364374 7.153397 5.830690 3.498193 44 H 6.419479 4.448488 4.798619 7.183237 6.978317 45 H 6.339667 6.867379 8.570082 6.883511 4.849148 46 H 4.547174 5.149624 6.111835 4.615923 3.709168 47 H 8.285592 8.719492 10.374909 8.627787 6.868246 48 H 7.027725 7.464143 8.476826 6.967835 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440327 4.090183 6.840856 4.147669 4.709681 22 C 6.648727 7.243264 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709850 1.467735 9.232581 9.085670 25 C 4.603354 4.080342 7.279777 5.198587 4.728392 26 C 9.106828 9.076649 2.508192 10.473588 10.449515 27 C 8.053828 7.461041 2.478592 9.350852 8.835714 28 C 10.293236 10.057260 3.777471 11.649737 11.440153 29 C 9.370150 8.619759 3.758572 10.646903 9.980087 30 C 10.414493 9.856387 4.267150 11.731825 11.230966 31 C 11.754096 11.065238 5.695663 13.054487 12.426879 32 H 2.755098 3.857364 4.315327 3.989273 4.830684 33 H 4.123354 4.468655 3.613365 5.446781 5.718558 34 H 2.909063 4.160999 4.714496 4.188938 5.155750 35 H 4.550460 3.809558 4.075327 5.572128 4.968419 36 H 3.361552 2.986910 5.339841 4.148423 3.837463 37 H 4.552371 4.617140 4.323419 5.521529 5.573069 38 H 3.982394 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348576 4.590951 7.110557 3.981112 5.089843 43 H 7.567559 8.279110 2.219712 8.922199 9.548592 44 H 5.484115 4.605303 7.995037 5.958816 5.139714 45 H 9.245922 9.484268 2.740926 10.618174 10.833797 46 H 7.275076 6.488351 2.666107 8.525882 7.851140 47 H 11.234543 11.094392 4.655270 12.600883 12.476669 48 H 9.697491 8.689227 4.628206 10.915652 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711888 8.835277 0.000000 24 C 7.860936 2.536322 9.745510 0.000000 25 C 2.089868 7.649840 5.229766 8.000731 0.000000 26 C 8.956976 3.029838 11.059243 1.403628 9.169891 27 C 7.984269 3.768231 9.670133 1.403630 7.769438 28 C 10.004178 4.411477 12.148412 2.425153 10.005292 29 C 9.140240 4.951303 10.892676 2.426029 8.734059 30 C 10.089628 5.212502 12.076071 2.799649 9.809728 31 C 11.325055 6.617339 13.335417 4.228188 10.895698 32 H 4.797981 4.233725 4.857404 5.688928 5.924690 33 H 3.247194 3.775440 6.101288 4.632167 3.889984 34 H 2.645731 4.498244 5.139481 5.982717 4.132621 35 H 6.304931 4.871679 5.719027 4.864285 6.452183 36 H 5.961830 5.803172 4.322743 6.375333 6.415580 37 H 6.876243 4.697690 5.948851 5.370249 7.496906 38 H 3.670965 5.579695 5.075818 5.536913 3.128995 39 H 4.553975 7.206637 3.374994 7.310128 4.102669 40 H 4.638231 8.531017 2.164101 9.965676 5.933368 41 H 5.519535 9.390190 2.146743 9.746183 5.203539 42 H 1.080768 6.923095 4.803466 8.248611 3.149764 43 H 7.584812 1.081203 9.808190 2.945843 8.443516 44 H 3.135220 8.478618 5.778378 8.579192 1.081219 45 H 9.135708 2.738507 11.322701 2.164575 9.573099 46 H 7.326402 4.029117 8.748950 2.148171 7.002386 47 H 10.886921 5.076503 13.148642 3.409850 10.947497 48 H 9.442736 5.892874 11.027648 3.411086 8.807783 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386325 33 H 5.732464 4.912511 6.826577 6.151821 7.009431 34 H 7.025628 6.429350 8.245566 7.742268 8.564317 35 H 6.188035 4.660908 7.125908 5.841558 6.979943 36 H 7.661233 6.340429 8.715631 7.574483 8.680466 37 H 6.510338 5.573544 7.606830 6.817804 7.743590 38 H 6.875138 5.164608 7.722434 6.240714 7.449140 39 H 8.704192 6.881850 9.575601 7.946618 9.241725 40 H 11.150188 10.190976 12.375736 11.515073 12.545962 41 H 11.133131 9.364070 12.047982 10.426527 11.729431 42 H 9.280004 8.532283 10.409117 9.746183 10.623609 43 H 2.927461 4.311194 4.259348 5.312274 5.292580 44 H 9.751029 8.197550 10.478148 9.043700 10.156632 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324355 3.300742 0.000000 34 H 9.927298 2.577937 1.778456 0.000000 35 H 8.219179 3.061659 4.289986 4.727910 0.000000 36 H 9.955369 2.501114 4.743218 4.519873 1.775655 37 H 9.049421 2.483799 4.906072 4.855775 1.774296 38 H 8.614387 4.033245 2.566966 3.473979 3.487209 39 H 10.381477 4.310807 4.507701 4.621127 3.491354 40 H 13.895619 4.521080 6.125970 4.662370 6.452087 41 H 12.859535 5.808996 6.569865 6.159167 5.525966 42 H 11.906845 4.727130 3.640900 2.544183 6.712119 43 H 6.626589 5.172265 4.590857 5.263722 5.934402 44 H 11.148292 6.857773 4.779966 5.184239 7.047461 45 H 4.583062 6.842586 5.943775 7.048327 6.647934 46 H 4.597579 5.563231 4.414594 5.917227 3.817498 47 H 2.673749 8.957179 7.721320 9.091394 8.142052 48 H 2.673390 8.041715 6.638660 8.268513 6.066432 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822041 0.000000 39 H 3.134735 4.672887 2.394300 0.000000 40 H 4.960378 6.180203 6.006814 4.954214 0.000000 41 H 4.505682 6.274823 4.731283 2.501031 4.303222 42 H 6.195794 7.016216 4.496615 5.224561 4.234954 43 H 6.849167 5.674824 6.556661 8.261319 9.376369 44 H 7.091786 8.242649 3.647721 4.459270 6.724880 45 H 7.970262 6.712418 7.409652 9.223314 11.207303 46 H 5.513768 4.974114 4.243896 5.854391 9.416678 47 H 9.700538 8.515490 8.757880 10.637963 13.290577 48 H 7.821965 7.237301 6.325818 7.910763 11.840352 41 42 43 44 45 41 H 0.000000 42 H 5.989434 0.000000 43 H 10.433081 7.587731 0.000000 44 H 5.408647 4.166922 9.274813 0.000000 45 H 11.589750 9.338260 2.281049 10.236602 0.000000 46 H 8.334828 7.937022 4.777707 7.401979 4.298911 47 H 13.105117 11.247275 4.716003 11.429515 2.459395 48 H 10.352023 10.137737 6.332129 8.997129 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353054785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810485141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3354 2944. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001143 -0.000001790 -0.000001640 2 9 0.000000763 -0.000001218 0.000000954 3 9 -0.000000764 0.000000857 0.000002722 4 8 -0.000000519 0.000000720 0.000000364 5 7 0.000000461 -0.000000746 0.000002320 6 7 0.000000304 -0.000000050 -0.000001337 7 7 -0.000000242 0.000000182 0.000002701 8 7 0.000000404 -0.000000236 0.000003831 9 7 -0.000000879 0.000001253 -0.000003434 10 6 0.000000053 -0.000000139 0.000000836 11 6 0.000000153 0.000000042 -0.000000629 12 6 0.000000615 -0.000000647 0.000001214 13 6 -0.000000174 0.000000333 0.000000855 14 6 -0.000000371 0.000000394 -0.000001303 15 6 0.000000475 -0.000000698 -0.000000823 16 6 0.000000183 -0.000000471 0.000001764 17 6 -0.000000902 0.000001106 0.000001418 18 6 0.000000326 -0.000000841 -0.000001957 19 6 0.000000077 -0.000000186 0.000001897 20 6 -0.000001120 0.000001301 0.000002103 21 6 0.000000790 -0.000001030 0.000003171 22 6 0.000001260 -0.000001532 -0.000001886 23 6 -0.000000307 0.000000788 0.000002039 24 6 0.000000308 -0.000000272 -0.000002186 25 6 -0.000000530 0.000000239 0.000003983 26 6 0.000000753 -0.000000748 -0.000002856 27 6 -0.000000421 0.000000667 -0.000002102 28 6 0.000000189 -0.000000456 -0.000002995 29 6 -0.000000692 0.000000956 -0.000002155 30 6 -0.000000279 0.000000564 -0.000002963 31 6 -0.000000590 0.000000911 -0.000003152 32 1 0.000000563 -0.000000730 -0.000000562 33 1 0.000000529 -0.000000772 0.000000918 34 1 0.000000892 -0.000001446 0.000001079 35 1 -0.000000715 0.000001119 -0.000001324 36 1 -0.000000589 0.000000846 -0.000000891 37 1 -0.000000235 0.000000380 -0.000002096 38 1 -0.000000619 0.000000883 0.000001337 39 1 -0.000001139 0.000001604 0.000001406 40 1 0.000000458 -0.000000703 0.000002058 41 1 -0.000001481 0.000002006 0.000002308 42 1 0.000000951 -0.000001490 0.000003190 43 1 0.000001608 -0.000002085 -0.000002263 44 1 -0.000000576 0.000000687 0.000004275 45 1 0.000001067 -0.000001467 -0.000003062 46 1 -0.000000611 0.000000964 -0.000001456 47 1 0.000000611 -0.000000749 -0.000003604 48 1 -0.000001182 0.000001701 -0.000002066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004275 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000061 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 1.32D-11 DEPred=-1.88D-11 R=-7.02D-01 Trust test=-7.02D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.56042404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25278 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2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00622 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01309 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96804 0.00000 0.00000 0.00005 0.00005 -2.96799 D90 0.17558 0.00000 0.00000 0.00005 0.00005 0.17563 D91 0.18806 0.00000 0.00000 0.00006 0.00006 0.18812 D92 -2.95151 0.00000 0.00000 0.00006 0.00006 -2.95145 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.362581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632406 2.627214 2 9 0 -3.562711 -1.019378 1.751035 3 9 0 -6.953517 -0.906449 -1.481364 4 8 0 -0.769921 0.276104 -1.203138 5 7 0 -2.139432 1.986225 0.764294 6 7 0 1.556490 -1.068170 0.257568 7 7 0 -1.855703 2.696801 -0.348970 8 7 0 -3.726979 3.486230 0.631594 9 7 0 8.614109 0.926909 -1.746283 10 6 0 -1.497958 -0.215972 -0.101474 11 6 0 -0.872975 -1.582261 0.305328 12 6 0 -1.382459 0.793790 1.068529 13 6 0 -2.971776 -0.418669 -0.466349 14 6 0 -0.802251 -2.536038 -0.888545 15 6 0 0.489476 -1.405546 0.914392 16 6 0 -3.934363 -0.804106 0.467471 17 6 0 -3.417761 -0.207634 -1.772130 18 6 0 2.656128 -0.963930 1.077845 19 6 0 -5.274467 -0.974702 0.158370 20 6 0 -4.752270 -0.367612 -2.134335 21 6 0 -3.261607 2.458916 1.325444 22 6 0 2.412122 -1.233213 2.402275 23 6 0 -5.660256 -0.748758 -1.156389 24 6 0 3.943303 -0.572076 0.491434 25 6 0 -2.836555 3.584769 -0.383161 26 6 0 5.139765 -0.644781 1.221751 27 6 0 3.983313 -0.109675 -0.833240 28 6 0 6.342739 -0.258793 0.652451 29 6 0 5.180890 0.277471 -1.414414 30 6 0 6.368250 0.205857 -0.671529 31 6 0 7.606022 0.603083 -1.263860 32 1 0 -1.530808 -2.008698 1.069483 33 1 0 -0.332044 1.063919 1.199471 34 1 0 -1.766351 0.383446 2.001111 35 1 0 -0.133951 -2.135088 -1.652017 36 1 0 -1.794052 -2.674813 -1.326885 37 1 0 -0.424306 -3.510995 -0.570028 38 1 0 -0.985775 1.225690 -1.277586 39 1 0 -2.686404 0.084243 -2.517601 40 1 0 -5.988679 -1.270759 0.917975 41 1 0 -5.088653 -0.201836 -3.152047 42 1 0 -3.687801 2.036071 2.224122 43 1 0 3.095439 -1.208839 3.239822 44 1 0 -2.900894 4.328214 -1.165582 45 1 0 5.137317 -1.016798 2.241272 46 1 0 3.057938 -0.056479 -1.396668 47 1 0 7.264294 -0.319376 1.222348 48 1 0 5.204619 0.636931 -2.438223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545434 4.266742 6.301802 0.000000 5 N 4.998361 3.468865 6.048633 2.944633 0.000000 6 N 2.562168 5.332828 8.687363 3.058255 4.821405 7 N 5.869616 4.597161 6.344560 2.787167 1.350844 8 N 7.094674 4.645496 5.845578 4.734484 2.188134 9 N 9.345171 12.817730 15.677448 9.422238 11.093412 10 C 3.815718 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105090 6.373538 2.395748 3.814270 12 C 3.593729 2.916657 6.358416 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826799 14 C 3.952743 4.109474 6.391015 2.829869 4.997078 15 C 1.749150 4.155637 7.834980 2.982945 4.293926 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233387 3.618375 3.615863 2.751147 3.588954 18 C 2.536709 6.255415 9.944754 4.298648 5.639071 19 C 6.554954 2.338522 2.347892 4.869205 4.354615 20 C 7.394585 4.115331 2.358433 4.140121 4.557359 21 C 5.884167 3.517147 5.730101 4.167361 1.340747 22 C 1.712500 6.014023 10.144192 5.040083 5.810715 23 C 7.506173 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624101 11.079009 5.079908 6.604470 25 C 7.016502 5.126428 6.190837 3.986302 2.087577 26 C 4.702662 8.726601 12.394466 6.453875 7.753591 27 C 4.966883 8.027984 10.984952 4.783188 6.665803 28 C 6.077045 9.995164 13.481953 7.370159 8.774955 29 C 6.285575 9.388954 12.192211 5.954561 7.826477 30 C 6.759458 10.295339 13.392630 7.158283 8.809765 31 C 8.183989 11.681719 14.639200 8.382542 10.049894 32 H 2.797385 2.360487 6.093238 3.311205 4.052527 33 H 3.241248 3.883499 7.410340 2.566109 2.075254 34 H 3.293710 2.292894 6.379511 3.357322 2.058593 35 H 4.400834 4.958021 6.931462 2.533732 5.181287 36 H 4.822367 3.916914 5.456286 3.126031 5.120312 37 H 3.893445 4.630883 7.088356 3.855178 5.911134 38 H 5.145007 4.566561 6.340465 0.976652 2.465484 39 H 6.427123 4.495236 4.501501 2.331851 3.832434 40 H 6.973146 2.577305 2.611601 5.841861 5.044627 41 H 8.347289 5.199720 2.601035 4.762155 5.368729 42 H 5.781131 3.094386 5.749257 4.832972 2.128621 43 H 2.449358 6.825199 11.106870 6.073381 6.613664 44 H 7.958111 6.127104 6.627607 4.578434 3.128764 45 H 4.435177 8.713830 12.651422 6.959240 8.009413 46 H 4.893488 7.393795 10.047829 3.847151 5.987909 47 H 6.780615 10.862484 14.484505 8.413453 9.693073 48 H 7.109491 9.856943 12.293001 6.111526 8.124764 6 7 8 9 10 6 N 0.000000 7 N 5.117222 0.000000 8 N 6.985521 2.255300 0.000000 9 N 7.603008 10.709900 12.826023 0.000000 10 C 3.191365 2.945078 4.383175 10.308514 0.000000 11 C 2.483722 4.438945 5.825924 10.025458 1.556547 12 C 3.572391 2.419652 3.596792 10.386157 1.549796 13 C 4.631533 3.311427 4.126020 11.733777 1.531782 14 C 3.005307 5.365026 6.865316 10.069536 2.546801 15 C 1.297598 4.891339 6.464359 8.861670 2.529223 16 C 5.501205 4.152560 4.298479 12.859287 2.570149 17 C 5.440898 3.591817 4.417934 12.085269 2.544956 18 C 1.375835 5.982756 7.794043 6.859192 4.382541 19 C 6.832317 5.042348 4.745374 14.146956 3.860726 20 C 6.783247 4.579110 4.853214 13.434524 3.840060 21 C 6.065868 2.199277 1.324150 12.361843 3.507361 22 C 2.314976 6.420957 7.943363 7.767966 4.753132 23 C 7.360892 5.196002 4.986940 14.384482 4.326827 24 C 2.449016 6.709717 8.678866 5.391731 5.485041 25 C 6.431113 1.323528 1.353622 11.833850 4.039408 26 C 3.734805 7.910114 9.799626 4.832235 6.781900 27 C 2.828082 6.496532 8.632779 4.832434 5.530924 28 C 4.870236 8.772276 10.743595 3.509834 7.876977 29 C 4.212191 7.516779 9.686713 3.509828 6.824538 30 C 5.063536 8.598967 10.694513 2.592083 7.898109 31 C 6.457914 9.733699 11.846610 1.163544 9.214360 32 H 3.327944 4.925372 5.933730 10.930035 2.141515 33 H 2.999925 2.717629 4.208997 9.419654 2.165626 34 H 4.023482 3.298860 3.917513 11.049536 2.202772 35 H 2.764492 5.292401 7.051521 9.268940 2.819168 36 H 4.039545 5.460252 6.747614 11.021711 2.763187 37 H 3.252055 6.374519 7.830243 10.137629 3.497063 38 H 3.752546 1.945063 4.033511 9.615961 1.929756 39 H 5.199208 3.495494 4.751183 11.358107 2.709280 40 H 7.576725 5.867553 5.275059 15.005647 4.724238 41 H 7.518905 5.168298 5.456366 13.820851 4.711612 42 H 6.403611 3.227065 2.154214 12.974256 3.908389 43 H 3.358867 7.255843 8.682851 7.738112 5.766224 44 H 7.142450 2.102567 2.149697 12.020872 4.873416 45 H 4.093903 8.330816 10.071944 5.636193 7.082137 46 H 2.452419 5.729056 7.918316 5.653346 4.739109 47 H 5.836995 9.733484 11.646446 3.491131 8.862294 48 H 4.845978 7.645664 9.864873 3.491059 7.149292 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827335 4.486850 17 C 3.561090 3.635195 1.395888 3.611520 4.890695 18 C 3.665199 4.404526 5.861326 4.277686 2.217232 19 C 4.445655 4.370775 2.449864 4.851238 5.829257 20 C 4.740912 4.791953 2.440275 4.675116 6.152069 21 C 4.803885 2.523855 3.402208 5.991639 5.401264 22 C 3.912913 4.504050 6.154579 4.781114 2.437224 23 C 5.074387 5.062535 2.795182 5.183273 6.522171 24 C 4.924596 5.528324 6.982778 5.318061 3.578056 25 C 5.570266 3.465741 4.006584 6.469782 6.135908 26 C 6.154003 6.680747 8.288420 6.583142 4.722120 27 C 5.200807 5.764069 6.971610 5.365811 4.115871 28 C 7.344290 7.807672 9.382827 7.655808 5.970288 29 C 6.562424 7.036274 8.237075 6.632523 5.501386 30 C 7.522430 7.965360 9.363130 7.679920 6.298551 31 C 8.895587 9.288121 10.656913 8.982984 7.708734 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618096 34 H 2.745506 1.088790 2.860909 4.219359 3.077370 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007847 1.093086 2.733390 38 H 3.225357 2.418295 2.703002 3.786242 3.728879 39 H 3.746290 3.881244 2.131194 3.615208 4.907572 40 H 5.161666 5.049979 3.426969 5.635910 6.479559 41 H 5.624140 5.704420 3.426538 5.380072 7.007166 42 H 4.969642 2.862386 3.711748 6.238531 5.568641 43 H 4.949648 5.364383 7.153402 5.830682 3.498193 44 H 6.419482 4.448489 4.798630 7.183245 6.978317 45 H 6.339657 6.867390 8.570085 6.883482 4.849140 46 H 4.547184 5.149493 6.111802 4.616001 3.709175 47 H 8.285587 8.719469 10.374906 8.627781 6.868242 48 H 7.027733 7.464015 8.476792 6.967907 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620624 6.751775 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440353 4.090213 6.840816 4.147698 4.709714 22 C 6.648720 7.243273 1.373378 8.011591 8.524002 23 C 2.370378 2.387622 8.613962 1.388696 1.387836 24 C 7.881119 7.709851 1.467735 9.232568 9.085673 25 C 4.603366 4.080362 7.279750 5.198600 4.728412 26 C 9.106818 9.076655 2.508191 10.473579 10.449521 27 C 8.053799 7.461032 2.478592 9.350832 8.835711 28 C 10.293221 10.057264 3.777470 11.649725 11.440158 29 C 9.370120 8.619750 3.758572 10.646881 9.980084 30 C 10.414469 9.856383 4.267149 11.731807 11.230967 31 C 11.754070 11.065233 5.695662 13.054467 12.426880 32 H 2.755093 3.857355 4.315326 3.989268 4.830676 33 H 4.123354 4.468658 3.613327 5.446780 5.718561 34 H 2.909057 4.160996 4.714463 4.188931 5.155746 35 H 4.550481 3.809582 4.075327 5.572154 4.968448 36 H 3.361575 2.986912 5.339845 4.148451 3.837473 37 H 4.552379 4.617144 4.323436 5.521540 5.573077 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651727 1.083858 3.414817 41 H 3.846560 2.167045 8.857449 3.404513 1.084608 42 H 3.348614 4.590987 7.110512 3.981155 5.089885 43 H 7.567553 8.279121 2.219711 8.922191 9.548600 44 H 5.484125 4.605320 7.995013 5.958827 5.139733 45 H 9.245918 9.484277 2.740923 10.618169 10.833804 46 H 7.275042 6.488335 2.666108 8.525857 7.851134 47 H 11.234532 11.094398 4.655269 12.600874 12.476676 48 H 9.697455 8.689211 4.628207 10.915626 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711920 8.835275 0.000000 24 C 7.860865 2.536321 9.745506 0.000000 25 C 2.089868 7.649850 5.229783 8.000671 0.000000 26 C 8.956938 3.029839 11.059242 1.403628 9.169870 27 C 7.984137 3.768227 9.670124 1.403630 7.769304 28 C 10.004115 4.411476 12.148410 2.425152 10.005243 29 C 9.140092 4.951299 10.892667 2.426028 8.733907 30 C 10.089515 5.212498 12.076065 2.799648 9.809619 31 C 11.324926 6.617334 13.335410 4.228187 10.895572 32 H 4.797995 4.233723 4.857396 5.688929 5.924696 33 H 3.247187 3.775447 6.101289 4.632103 3.889985 34 H 2.645731 4.498239 5.139475 5.982666 4.132621 35 H 6.304949 4.871668 5.719057 4.864297 6.452195 36 H 5.961857 5.803167 4.322764 6.375346 6.415589 37 H 6.876258 4.697681 5.948861 5.370285 7.496915 38 H 3.670970 5.579721 5.075816 5.536895 3.128999 39 H 4.554001 7.206652 3.374994 7.310134 4.102689 40 H 4.638257 8.531004 2.164101 9.965659 5.933380 41 H 5.519568 9.390200 2.146743 9.746192 5.203562 42 H 1.080768 6.923079 4.803510 8.248538 3.149763 43 H 7.584807 1.081203 9.808188 2.945840 8.443532 44 H 3.135220 8.478633 5.778392 8.579136 1.081218 45 H 9.135713 2.738511 11.322701 2.164574 9.573124 46 H 7.326237 4.029113 8.748937 2.148172 7.002208 47 H 10.886878 5.076504 13.148641 3.409850 10.947472 48 H 9.442552 5.892868 11.027635 3.411086 8.807582 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512870 8.386328 33 H 5.732438 4.912387 6.826530 6.151694 7.009340 34 H 7.025602 6.429258 8.245525 7.742171 8.564244 35 H 6.188024 4.660961 7.125907 5.841612 6.979970 36 H 7.661227 6.340471 8.715635 7.574528 8.680491 37 H 6.510342 5.573632 7.606850 6.817895 7.743650 38 H 6.875143 5.164541 7.722425 6.240641 7.449097 39 H 8.704203 6.881846 9.575610 7.946614 9.241727 40 H 11.150175 10.190952 12.375720 11.515048 12.545940 41 H 11.133142 9.364076 12.047994 10.426534 11.729442 42 H 9.279959 8.532156 10.409048 9.746040 10.623494 43 H 2.927464 4.311185 4.259346 5.312263 5.292572 44 H 9.751012 8.197415 10.478102 9.043543 10.156522 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324256 3.300744 0.000000 34 H 9.927217 2.577938 1.778457 0.000000 35 H 8.219210 3.061658 4.289973 4.727906 0.000000 36 H 9.955399 2.501118 4.743212 4.519876 1.775655 37 H 9.049487 2.483796 4.906066 4.855771 1.774297 38 H 8.614337 4.033244 2.566971 3.473979 3.487209 39 H 10.381478 4.310798 4.507704 4.621123 3.491373 40 H 13.895596 4.521075 6.125969 4.662364 6.452114 41 H 12.859545 5.808987 6.569869 6.159163 5.525996 42 H 11.906716 4.727152 3.640892 2.544184 6.712143 43 H 6.626580 5.172263 4.590872 5.263722 5.934390 44 H 11.148162 6.857777 4.779967 5.184239 7.047472 45 H 4.583063 6.842577 5.943790 7.048333 6.647897 46 H 4.597578 5.563241 4.414431 5.917111 3.817587 47 H 2.673750 8.957176 7.721293 9.091368 8.142039 48 H 2.673389 8.041724 6.638506 8.268395 6.066509 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983675 4.822040 0.000000 39 H 3.134722 4.672886 2.394301 0.000000 40 H 4.960409 6.180215 6.006812 4.954214 0.000000 41 H 4.505688 6.274830 4.731283 2.501033 4.303223 42 H 6.195834 7.016239 4.496623 5.224592 4.234996 43 H 6.849162 5.674811 6.556692 8.261337 9.376354 44 H 7.091791 8.242656 3.647723 4.459288 6.724889 45 H 7.970235 6.712383 7.409681 9.223328 11.207293 46 H 5.513833 4.974238 4.243790 5.854379 9.416652 47 H 9.700531 8.515493 8.757884 10.637975 13.290563 48 H 7.822027 7.237419 6.325716 7.910752 11.840324 41 42 43 44 45 41 H 0.000000 42 H 5.989475 0.000000 43 H 10.433092 7.587716 0.000000 44 H 5.408668 4.166922 9.274834 0.000000 45 H 11.589760 9.338255 2.281063 10.236632 0.000000 46 H 8.334832 7.936868 4.777696 7.401797 4.298912 47 H 13.105130 11.247224 4.716004 11.429494 2.459397 48 H 10.352029 10.137563 6.332116 8.996917 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358126832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815558205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1538 434. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001419 -0.000001681 -0.000001142 2 9 0.000000955 -0.000001221 0.000001160 3 9 -0.000000567 0.000000907 0.000002724 4 8 -0.000000627 0.000000810 0.000000806 5 7 0.000000220 -0.000000306 0.000002393 6 7 -0.000000034 -0.000000306 -0.000001518 7 7 -0.000000146 0.000000226 0.000002676 8 7 0.000000074 -0.000000770 0.000004413 9 7 -0.000000760 0.000001238 -0.000003445 10 6 -0.000000112 0.000000239 0.000000327 11 6 0.000000211 -0.000000556 -0.000000602 12 6 0.000000384 -0.000000853 0.000001221 13 6 -0.000000224 0.000000172 0.000001493 14 6 -0.000000385 0.000000775 -0.000001239 15 6 0.000000445 -0.000000515 -0.000001492 16 6 0.000000309 -0.000000258 0.000000894 17 6 -0.000000763 0.000001130 0.000001590 18 6 0.000000788 -0.000000513 -0.000001770 19 6 0.000000092 -0.000000189 0.000001846 20 6 -0.000000836 0.000001385 0.000001967 21 6 0.000000380 -0.000000818 0.000003250 22 6 0.000001047 -0.000001632 -0.000001980 23 6 -0.000000802 0.000000556 0.000002408 24 6 0.000000175 -0.000000311 -0.000002248 25 6 0.000000203 0.000000147 0.000003471 26 6 0.000000393 -0.000000775 -0.000002798 27 6 -0.000000352 0.000000485 -0.000001720 28 6 0.000000471 -0.000000260 -0.000003316 29 6 -0.000000634 0.000001019 -0.000002346 30 6 -0.000000324 0.000000458 -0.000002732 31 6 -0.000000605 0.000000933 -0.000003199 32 1 0.000000512 -0.000000757 -0.000000589 33 1 0.000000603 -0.000000859 0.000000856 34 1 0.000001025 -0.000001262 0.000001154 35 1 -0.000000787 0.000001028 -0.000001312 36 1 -0.000000583 0.000000837 -0.000000898 37 1 -0.000000195 0.000000328 -0.000002095 38 1 -0.000000598 0.000000758 0.000001277 39 1 -0.000001231 0.000001635 0.000001301 40 1 0.000000466 -0.000000691 0.000001984 41 1 -0.000001478 0.000002013 0.000002300 42 1 0.000001135 -0.000001587 0.000003047 43 1 0.000001503 -0.000002166 -0.000002215 44 1 -0.000000626 0.000000766 0.000004254 45 1 0.000001104 -0.000001399 -0.000003100 46 1 -0.000000699 0.000000933 -0.000001460 47 1 0.000000576 -0.000000718 -0.000003638 48 1 -0.000001123 0.000001626 -0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004413 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000072 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.82D-11 DEPred=-3.36D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-8.15200344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45089 0.54911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59531 0.00000 -0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.493237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632367 2.627219 2 9 0 -3.562718 -1.019397 1.751025 3 9 0 -6.953504 -0.906464 -1.481395 4 8 0 -0.769918 0.276135 -1.203116 5 7 0 -2.139458 1.986225 0.764322 6 7 0 1.556498 -1.068163 0.257567 7 7 0 -1.855724 2.696817 -0.348931 8 7 0 -3.727028 3.486205 0.631614 9 7 0 8.614130 0.926839 -1.746310 10 6 0 -1.497960 -0.215957 -0.101463 11 6 0 -0.872970 -1.582247 0.305329 12 6 0 -1.382476 0.793795 1.068551 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536013 -0.888552 15 6 0 0.489482 -1.405528 0.914393 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417751 -0.207616 -1.772131 18 6 0 2.656134 -0.963915 1.077845 19 6 0 -5.274464 -0.974720 0.158349 20 6 0 -4.752257 -0.367601 -2.134346 21 6 0 -3.261649 2.458892 1.325460 22 6 0 2.412125 -1.233180 2.402277 23 6 0 -5.660247 -0.748766 -1.156410 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836590 3.584769 -0.383127 26 6 0 5.139769 -0.644745 1.221759 27 6 0 3.983331 -0.109726 -0.833262 28 6 0 6.342745 -0.258775 0.652453 29 6 0 5.180911 0.277402 -1.414442 30 6 0 6.368265 0.205822 -0.671545 31 6 0 7.606040 0.603029 -1.263882 32 1 0 -1.530800 -2.008693 1.069481 33 1 0 -0.332063 1.063933 1.199499 34 1 0 -1.766368 0.383440 2.001128 35 1 0 -0.133946 -2.135052 -1.652023 36 1 0 -1.794042 -2.674793 -1.326890 37 1 0 -0.424287 -3.510970 -0.570044 38 1 0 -0.985779 1.225720 -1.277557 39 1 0 -2.686393 0.084275 -2.517594 40 1 0 -5.988679 -1.270791 0.917946 41 1 0 -5.088635 -0.201817 -3.152059 42 1 0 -3.687849 2.036029 2.224127 43 1 0 3.095440 -1.208801 3.239826 44 1 0 -2.900930 4.328222 -1.165541 45 1 0 5.137315 -1.016719 2.241296 46 1 0 3.057959 -0.056556 -1.396699 47 1 0 7.264296 -0.319331 1.222360 48 1 0 5.204645 0.636822 -2.438265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998341 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058258 4.821429 7 N 5.869592 4.597161 6.344562 2.787169 1.350844 8 N 7.094656 4.645485 5.845554 4.734478 2.188133 9 N 9.345173 12.817753 15.677449 9.422253 11.093477 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593710 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109467 6.391004 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255427 9.944755 4.298644 5.639089 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884150 3.517135 5.730083 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040069 5.810712 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624116 11.079010 5.079910 6.604503 25 C 7.016480 5.126423 6.190828 3.986298 2.087577 26 C 4.702662 8.726612 12.394466 6.453870 7.753606 27 C 4.966884 8.028006 10.984955 4.783206 6.665871 28 C 6.077045 9.995179 13.481953 7.370159 8.774982 29 C 6.285576 9.388978 12.192213 5.954580 7.826550 30 C 6.759459 10.295359 13.392631 7.158294 8.809818 31 C 8.183990 11.681741 14.639201 8.382555 10.049954 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241223 3.883500 7.410340 2.566106 2.075254 34 H 3.293694 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958013 6.931444 2.533732 5.181286 36 H 4.822375 3.916900 5.456273 3.126040 5.120310 37 H 3.893464 4.630880 7.088350 3.855179 5.911134 38 H 5.144986 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781118 3.094368 5.749232 4.832964 2.128620 43 H 2.449356 6.825208 11.106872 6.073365 6.613658 44 H 7.958088 6.127100 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959228 8.009405 46 H 4.893489 7.393821 10.047832 3.847182 5.987998 47 H 6.780615 10.862495 14.484504 8.413448 9.693089 48 H 7.109493 9.856970 12.293003 6.111555 8.124858 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709965 12.826108 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572415 2.419651 3.596792 10.386206 1.549796 13 C 4.631538 3.311428 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069516 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152561 4.298463 12.859303 2.570149 17 C 5.440898 3.591818 4.417914 12.085273 2.544956 18 C 1.375836 5.982768 7.794064 6.859192 4.382545 19 C 6.832321 5.042350 4.745355 14.146968 3.860726 20 C 6.783245 4.579111 4.853190 13.434524 3.840059 21 C 6.065893 2.199277 1.324150 12.361921 3.507353 22 C 2.314976 6.420947 7.943365 7.767968 4.753128 23 C 7.360893 5.196004 4.986918 14.384487 4.326827 24 C 2.449016 6.709745 8.678905 5.391732 5.485051 25 C 6.431134 1.323528 1.353623 11.833928 4.039404 26 C 3.734807 7.910122 9.799648 4.832235 6.781904 27 C 2.828079 6.496601 8.632856 4.832435 5.530946 28 C 4.870237 8.772297 10.743632 3.509834 7.876984 29 C 4.212189 7.516855 9.686802 3.509829 6.824561 30 C 5.063535 8.599019 10.694581 2.592083 7.898125 31 C 6.457914 9.733759 11.846689 1.163544 9.214379 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999955 2.717626 4.209000 9.419711 2.165626 34 H 4.023505 3.298860 3.917513 11.049584 2.202773 35 H 2.764487 5.292403 7.051508 9.268921 2.819166 36 H 4.039540 5.460257 6.747598 11.021693 2.763188 37 H 3.252038 6.374521 7.830233 10.137590 3.497063 38 H 3.752556 1.945065 4.033507 9.615993 1.929756 39 H 5.199207 3.495495 4.751165 11.358108 2.709281 40 H 7.576730 5.867555 5.275041 15.005661 4.724238 41 H 7.518902 5.168299 5.456342 13.820845 4.711611 42 H 6.403635 3.227065 2.154215 12.974335 3.908379 43 H 3.358867 7.255829 8.682851 7.738117 5.766218 44 H 7.142470 2.102567 2.149697 12.020953 4.873413 45 H 4.093908 8.330800 10.071940 5.636192 7.082134 46 H 2.452414 5.729151 7.918413 5.653347 4.739140 47 H 5.836997 9.733492 11.646471 3.491130 8.862298 48 H 4.845974 7.645765 9.864985 3.491060 7.149321 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827326 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404543 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528353 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154005 6.680760 8.288422 6.583144 4.722122 27 C 5.200804 5.764124 6.971624 5.365783 4.115870 28 C 7.344291 7.807694 9.382832 7.655804 5.970289 29 C 6.562421 7.036332 8.237089 6.632494 5.501385 30 C 7.522430 7.965402 9.363140 7.679903 6.298551 31 C 8.895586 9.288168 10.656924 8.982964 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860911 4.219360 3.077378 35 H 2.164018 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635899 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568645 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867385 8.570084 6.883497 4.849144 46 H 4.547179 5.149565 6.111820 4.615958 3.709171 47 H 8.285590 8.719483 10.374908 8.627784 6.868244 48 H 7.027729 7.464085 8.476810 6.967868 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090196 6.840839 4.147682 4.709695 22 C 6.648724 7.243268 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080351 7.279765 5.198593 4.728401 26 C 9.106824 9.076652 2.508191 10.473584 10.449518 27 C 8.053815 7.461037 2.478592 9.350843 8.835712 28 C 10.293230 10.057262 3.777470 11.649732 11.440155 29 C 9.370136 8.619755 3.758572 10.646893 9.980086 30 C 10.414483 9.856385 4.267149 11.731817 11.230966 31 C 11.754085 11.065236 5.695662 13.054478 12.426879 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468657 3.613348 5.446781 5.718559 34 H 2.909060 4.160998 4.714481 4.188935 5.155748 35 H 4.550469 3.809568 4.075327 5.572139 4.968431 36 H 3.361563 2.986911 5.339843 4.148436 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590967 7.110537 3.981130 5.089861 43 H 7.567557 8.279115 2.219712 8.922196 9.548596 44 H 5.484120 4.605311 7.995027 5.958821 5.139723 45 H 9.245921 9.484272 2.740925 10.618172 10.833800 46 H 7.275061 6.488343 2.666108 8.525871 7.851137 47 H 11.234539 11.094395 4.655269 12.600879 12.476672 48 H 9.697475 8.689219 4.628206 10.915640 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860905 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229773 8.000705 0.000000 26 C 8.956960 3.029838 11.059243 1.403628 9.169883 27 C 7.984210 3.768229 9.670129 1.403630 7.769378 28 C 10.004151 4.411477 12.148411 2.425153 10.005271 29 C 9.140174 4.951301 10.892672 2.426028 8.733991 30 C 10.089579 5.212500 12.076068 2.799649 9.809680 31 C 11.324998 6.617337 13.335414 4.228188 10.895642 32 H 4.797987 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632139 3.889984 34 H 2.645731 4.498242 5.139478 5.982695 4.132621 35 H 6.304939 4.871674 5.719040 4.864290 6.452188 36 H 5.961842 5.803170 4.322752 6.375338 6.415584 37 H 6.876250 4.697686 5.948855 5.370265 7.496910 38 H 3.670967 5.579706 5.075817 5.536905 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102678 40 H 4.638242 8.531011 2.164101 9.965668 5.933373 41 H 5.519549 9.390195 2.146743 9.746187 5.203549 42 H 1.080768 6.923088 4.803485 8.248579 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478625 5.778384 8.579167 1.081219 45 H 9.135712 2.738509 11.322701 2.164574 9.573111 46 H 7.326328 4.029115 8.748944 2.148171 7.002306 47 H 10.886904 5.076504 13.148641 3.409850 10.947488 48 H 9.442654 5.892871 11.027642 3.411086 8.807693 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134504 8.076437 7.512867 8.386326 33 H 5.732453 4.912455 6.826557 6.151764 7.009391 34 H 7.025617 6.429309 8.245549 7.742225 8.564285 35 H 6.188029 4.660932 7.125907 5.841582 6.979955 36 H 7.661230 6.340448 8.715632 7.574503 8.680477 37 H 6.510339 5.573584 7.606838 6.817845 7.743617 38 H 6.875140 5.164578 7.722430 6.240681 7.449121 39 H 8.704197 6.881848 9.575605 7.946616 9.241726 40 H 11.150183 10.190965 12.375729 11.515062 12.545952 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279985 8.532226 10.409087 9.746120 10.623558 43 H 2.927462 4.311190 4.259347 5.312269 5.292576 44 H 9.751022 8.197490 10.478128 9.043630 10.156583 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324312 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955382 2.501116 4.743216 4.519874 1.775655 37 H 9.049450 2.483797 4.906070 4.855773 1.774296 38 H 8.614365 4.033245 2.566968 3.473979 3.487209 39 H 10.381477 4.310803 4.507702 4.621125 3.491362 40 H 13.895609 4.521078 6.125969 4.662368 6.452099 41 H 12.859539 5.808992 6.569867 6.159166 5.525979 42 H 11.906789 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590864 5.263722 5.934396 44 H 11.148235 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842582 5.943783 7.048331 6.647917 46 H 4.597579 5.563236 4.414521 5.917175 3.817538 47 H 2.673750 8.957177 7.721309 9.091383 8.142046 48 H 2.673390 8.041719 6.638591 8.268460 6.066467 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822040 0.000000 39 H 3.134729 4.672886 2.394301 0.000000 40 H 4.960392 6.180208 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731283 2.501032 4.303223 42 H 6.195811 7.016226 4.496618 5.224575 4.234972 43 H 6.849165 5.674818 6.556675 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459278 6.724884 45 H 7.970249 6.712401 7.409665 9.223320 11.207299 46 H 5.513797 4.974170 4.243848 5.854385 9.416666 47 H 9.700535 8.515490 8.757882 10.637968 13.290571 48 H 7.821993 7.237354 6.325772 7.910758 11.840339 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587725 0.000000 44 H 5.408657 4.166922 9.274822 0.000000 45 H 11.589754 9.338260 2.281055 10.236617 0.000000 46 H 8.334830 7.936953 4.777702 7.401897 4.298911 47 H 13.105123 11.247254 4.716003 11.429507 2.459396 48 H 10.352026 10.137659 6.332123 8.997034 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355226488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812657281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2810 2471. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001264 -0.000001755 -0.000001426 2 9 0.000000844 -0.000001209 0.000000994 3 9 -0.000000696 0.000000879 0.000002720 4 8 -0.000000573 0.000000785 0.000000575 5 7 0.000000422 -0.000000579 0.000002304 6 7 0.000000162 -0.000000153 -0.000001389 7 7 -0.000000240 0.000000174 0.000002730 8 7 0.000000293 -0.000000403 0.000004025 9 7 -0.000000834 0.000001258 -0.000003432 10 6 -0.000000028 0.000000034 0.000000598 11 6 0.000000183 -0.000000206 -0.000000575 12 6 0.000000483 -0.000000719 0.000001198 13 6 -0.000000207 0.000000258 0.000001153 14 6 -0.000000379 0.000000553 -0.000001273 15 6 0.000000457 -0.000000622 -0.000001139 16 6 0.000000270 -0.000000386 0.000001434 17 6 -0.000000842 0.000001114 0.000001496 18 6 0.000000523 -0.000000707 -0.000001856 19 6 0.000000096 -0.000000183 0.000001888 20 6 -0.000000997 0.000001338 0.000002035 21 6 0.000000623 -0.000000946 0.000003208 22 6 0.000001188 -0.000001561 -0.000001971 23 6 -0.000000513 0.000000692 0.000002179 24 6 0.000000222 -0.000000297 -0.000002218 25 6 -0.000000253 0.000000192 0.000003779 26 6 0.000000603 -0.000000765 -0.000002842 27 6 -0.000000386 0.000000591 -0.000001920 28 6 0.000000321 -0.000000387 -0.000003113 29 6 -0.000000710 0.000000994 -0.000002255 30 6 -0.000000330 0.000000501 -0.000002825 31 6 -0.000000535 0.000000930 -0.000003206 32 1 0.000000538 -0.000000742 -0.000000582 33 1 0.000000563 -0.000000814 0.000000890 34 1 0.000000950 -0.000001369 0.000001124 35 1 -0.000000740 0.000001081 -0.000001329 36 1 -0.000000591 0.000000842 -0.000000897 37 1 -0.000000216 0.000000355 -0.000002095 38 1 -0.000000606 0.000000814 0.000001306 39 1 -0.000001180 0.000001616 0.000001356 40 1 0.000000455 -0.000000696 0.000002026 41 1 -0.000001478 0.000002006 0.000002311 42 1 0.000001025 -0.000001545 0.000003155 43 1 0.000001556 -0.000002121 -0.000002238 44 1 -0.000000593 0.000000708 0.000004281 45 1 0.000001085 -0.000001442 -0.000003082 46 1 -0.000000644 0.000000955 -0.000001453 47 1 0.000000595 -0.000000737 -0.000003630 48 1 -0.000001147 0.000001678 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004281 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -1.09D-11 DEPred=-3.49D-11 R= 3.12D-01 Trust test= 3.12D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-6.74734798D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 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2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96801 0.00000 0.00000 0.00002 0.00002 -2.96799 D90 0.17560 0.00000 0.00000 0.00002 0.00002 0.17562 D91 0.18809 0.00000 0.00000 0.00002 0.00002 0.18811 D92 -2.95148 0.00000 0.00000 0.00002 0.00002 -2.95146 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.768872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632392 2.627216 2 9 0 -3.562713 -1.019382 1.751032 3 9 0 -6.953513 -0.906455 -1.481374 4 8 0 -0.769920 0.276114 -1.203130 5 7 0 -2.139441 1.986225 0.764303 6 7 0 1.556493 -1.068168 0.257568 7 7 0 -1.855710 2.696807 -0.348957 8 7 0 -3.726996 3.486221 0.631599 9 7 0 8.614116 0.926886 -1.746292 10 6 0 -1.497959 -0.215967 -0.101470 11 6 0 -0.872974 -1.582256 0.305329 12 6 0 -1.382465 0.793792 1.068536 13 6 0 -2.971775 -0.418666 -0.466349 14 6 0 -0.802248 -2.536030 -0.888547 15 6 0 0.489478 -1.405540 0.914393 16 6 0 -3.934363 -0.804108 0.467468 17 6 0 -3.417757 -0.207629 -1.772131 18 6 0 2.656130 -0.963925 1.077845 19 6 0 -5.274466 -0.974708 0.158363 20 6 0 -4.752265 -0.367609 -2.134338 21 6 0 -3.261622 2.458907 1.325448 22 6 0 2.412123 -1.233201 2.402276 23 6 0 -5.660253 -0.748761 -1.156396 24 6 0 3.943306 -0.572076 0.491433 25 6 0 -2.836567 3.584768 -0.383151 26 6 0 5.139767 -0.644772 1.221752 27 6 0 3.983319 -0.109689 -0.833246 28 6 0 6.342741 -0.258790 0.652450 29 6 0 5.180897 0.277451 -1.414423 30 6 0 6.368255 0.205845 -0.671534 31 6 0 7.606028 0.603065 -1.263867 32 1 0 -1.530805 -2.008696 1.069483 33 1 0 -0.332050 1.063924 1.199479 34 1 0 -1.766355 0.383445 2.001117 35 1 0 -0.133949 -2.135076 -1.652019 36 1 0 -1.794049 -2.674806 -1.326886 37 1 0 -0.424300 -3.510987 -0.570033 38 1 0 -0.985776 1.225700 -1.277576 39 1 0 -2.686400 0.084252 -2.517599 40 1 0 -5.988679 -1.270768 0.917966 41 1 0 -5.088646 -0.201832 -3.152051 42 1 0 -3.687818 2.036056 2.224122 43 1 0 3.095439 -1.208825 3.239823 44 1 0 -2.900906 4.328216 -1.165570 45 1 0 5.137318 -1.016778 2.241278 46 1 0 3.057944 -0.056499 -1.396676 47 1 0 7.264296 -0.319367 1.222350 48 1 0 5.204627 0.636900 -2.438235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545428 4.266742 6.301802 0.000000 5 N 4.998354 3.468864 6.048632 2.944633 0.000000 6 N 2.562168 5.332831 8.687362 3.058256 4.821413 7 N 5.869607 4.597160 6.344561 2.787168 1.350844 8 N 7.094668 4.645490 5.845568 4.734482 2.188134 9 N 9.345172 12.817738 15.677448 9.422243 11.093434 10 C 3.815714 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593722 2.916657 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952747 4.109472 6.391011 2.829870 4.997078 15 C 1.749150 4.155639 7.834979 2.982943 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255419 9.944754 4.298646 5.639077 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394584 4.115331 2.358433 4.140121 4.557358 21 C 5.884161 3.517140 5.730094 4.167358 1.340747 22 C 1.712500 6.014026 10.144193 5.040078 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079908 6.604481 25 C 7.016494 5.126425 6.190834 3.986300 2.087577 26 C 4.702662 8.726605 12.394466 6.453874 7.753597 27 C 4.966883 8.027991 10.984953 4.783193 6.665824 28 C 6.077045 9.995170 13.481953 7.370160 8.774966 29 C 6.285575 9.388961 12.192211 5.954567 7.826500 30 C 6.759458 10.295345 13.392630 7.158287 8.809783 31 C 8.183989 11.681726 14.639200 8.382546 10.049914 32 H 2.797387 2.360487 6.093239 3.311205 4.052526 33 H 3.241239 3.883499 7.410340 2.566108 2.075254 34 H 3.293704 2.292895 6.379513 3.357321 2.058593 35 H 4.400838 4.958019 6.931456 2.533732 5.181287 36 H 4.822370 3.916910 5.456281 3.126034 5.120311 37 H 3.893452 4.630883 7.088353 3.855178 5.911134 38 H 5.145000 4.566560 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331852 3.832433 40 H 6.973148 2.577306 2.611601 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781126 3.094377 5.749246 4.832968 2.128620 43 H 2.449357 6.825202 11.106870 6.073375 6.613661 44 H 7.958103 6.127101 6.627604 4.578433 3.128764 45 H 4.435178 8.713833 12.651423 6.959237 8.009413 46 H 4.893488 7.393803 10.047829 3.847159 5.987935 47 H 6.780615 10.862488 14.484505 8.413452 9.693081 48 H 7.109492 9.856951 12.293001 6.111535 8.124793 6 7 8 9 10 6 N 0.000000 7 N 5.117229 0.000000 8 N 6.985529 2.255300 0.000000 9 N 7.603009 10.709921 12.826052 0.000000 10 C 3.191368 2.945078 4.383171 10.308521 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572399 2.419652 3.596792 10.386173 1.549796 13 C 4.631535 3.311427 4.126014 11.733781 1.531782 14 C 3.005304 5.365027 6.865311 10.069530 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501207 4.152560 4.298472 12.859292 2.570149 17 C 5.440897 3.591818 4.417926 12.085271 2.544956 18 C 1.375835 5.982760 7.794051 6.859192 4.382542 19 C 6.832318 5.042349 4.745366 14.146960 3.860726 20 C 6.783246 4.579112 4.853204 13.434524 3.840060 21 C 6.065877 2.199277 1.324150 12.361870 3.507357 22 C 2.314976 6.420953 7.943364 7.767966 4.753131 23 C 7.360892 5.196003 4.986931 14.384484 4.326827 24 C 2.449016 6.709726 8.678879 5.391731 5.485044 25 C 6.431121 1.323528 1.353623 11.833876 4.039407 26 C 3.734805 7.910118 9.799636 4.832235 6.781902 27 C 2.828081 6.496553 8.632803 4.832435 5.530931 28 C 4.870236 8.772284 10.743610 3.509834 7.876980 29 C 4.212190 7.516803 9.686741 3.509829 6.824545 30 C 5.063536 8.598984 10.694536 2.592083 7.898115 31 C 6.457914 9.733719 11.846637 1.163544 9.214367 32 H 3.327944 4.925372 5.933726 10.930035 2.141515 33 H 2.999935 2.717628 4.208998 9.419673 2.165626 34 H 4.023489 3.298860 3.917513 11.049552 2.202772 35 H 2.764490 5.292402 7.051516 9.268934 2.819167 36 H 4.039543 5.460254 6.747607 11.021705 2.763187 37 H 3.252049 6.374520 7.830238 10.137616 3.497063 38 H 3.752549 1.945064 4.033509 9.615972 1.929756 39 H 5.199208 3.495496 4.751176 11.358108 2.709281 40 H 7.576727 5.867553 5.275051 15.005651 4.724238 41 H 7.518904 5.168300 5.456357 13.820849 4.711611 42 H 6.403619 3.227065 2.154215 12.974283 3.908384 43 H 3.358867 7.255838 8.682852 7.738113 5.766222 44 H 7.142457 2.102567 2.149697 12.020899 4.873415 45 H 4.093905 8.330814 10.071947 5.636192 7.082137 46 H 2.452418 5.729084 7.918344 5.653346 4.739118 47 H 5.836996 9.733489 11.646458 3.491131 8.862296 48 H 4.845977 7.645694 9.864907 3.491059 7.149301 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827332 4.486851 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404532 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851234 5.829258 20 C 4.740912 4.791953 2.440275 4.675113 6.152067 21 C 4.803882 2.523855 3.402202 5.991635 5.401265 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062535 2.795182 5.183269 6.522171 24 C 4.924596 5.528334 6.982780 5.318058 3.578056 25 C 5.570264 3.465741 4.006581 6.469779 6.135908 26 C 6.154003 6.680752 8.288421 6.583142 4.722121 27 C 5.200806 5.764086 6.971614 5.365803 4.115871 28 C 7.344290 7.807680 9.382829 7.655806 5.970288 29 C 6.562423 7.036292 8.237079 6.632514 5.501386 30 C 7.522430 7.965374 9.363133 7.679914 6.298551 31 C 8.895587 9.288137 10.656917 8.982978 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188151 2.618098 34 H 2.745508 1.088790 2.860910 4.219359 3.077373 35 H 2.164018 4.187897 3.522092 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746289 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635906 6.479560 41 H 5.624139 5.704420 3.426537 5.380069 7.007164 42 H 4.969638 2.862386 3.711740 6.238524 5.568642 43 H 4.949647 5.364381 7.153401 5.830684 3.498193 44 H 6.419481 4.448488 4.798627 7.183243 6.978317 45 H 6.339658 6.867390 8.570085 6.883485 4.849141 46 H 4.547183 5.149514 6.111807 4.615989 3.709174 47 H 8.285588 8.719475 10.374907 8.627781 6.868243 48 H 7.027732 7.464036 8.476797 6.967895 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440346 4.090206 6.840824 4.147691 4.709707 22 C 6.648721 7.243271 1.373378 8.011592 8.524000 23 C 2.370378 2.387622 8.613962 1.388695 1.387837 24 C 7.881122 7.709850 1.467735 9.232571 9.085672 25 C 4.603362 4.080358 7.279755 5.198597 4.728408 26 C 9.106820 9.076654 2.508191 10.473581 10.449520 27 C 8.053804 7.461033 2.478592 9.350835 8.835711 28 C 10.293224 10.057263 3.777470 11.649728 11.440157 29 C 9.370125 8.619751 3.758572 10.646885 9.980084 30 C 10.414474 9.856384 4.267149 11.731810 11.230966 31 C 11.754075 11.065233 5.695662 13.054471 12.426879 32 H 2.755094 3.857357 4.315326 3.989269 4.830677 33 H 4.123354 4.468658 3.613334 5.446780 5.718560 34 H 2.909058 4.160997 4.714468 4.188933 5.155748 35 H 4.550477 3.809577 4.075327 5.572149 4.968441 36 H 3.361571 2.986911 5.339845 4.148445 3.837470 37 H 4.552378 4.617142 4.323433 5.521538 5.573074 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348604 4.590979 7.110521 3.981144 5.089875 43 H 7.567554 8.279119 2.219712 8.922192 9.548598 44 H 5.484122 4.605317 7.995018 5.958824 5.139730 45 H 9.245919 9.484275 2.740924 10.618170 10.833803 46 H 7.275047 6.488337 2.666108 8.525861 7.851134 47 H 11.234535 11.094397 4.655269 12.600876 12.476675 48 H 9.697461 8.689213 4.628206 10.915630 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711913 8.835275 0.000000 24 C 7.860879 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229779 8.000683 0.000000 26 C 8.956948 3.029839 11.059242 1.403628 9.169876 27 C 7.984160 3.768228 9.670125 1.403630 7.769327 28 C 10.004129 4.411476 12.148410 2.425153 10.005254 29 C 9.140118 4.951299 10.892668 2.426028 8.733933 30 C 10.089537 5.212498 12.076066 2.799648 9.809639 31 C 11.324951 6.617335 13.335411 4.228187 10.895595 32 H 4.797992 4.233724 4.857398 5.688929 5.924694 33 H 3.247189 3.775446 6.101289 4.632115 3.889984 34 H 2.645731 4.498239 5.139477 5.982675 4.132621 35 H 6.304945 4.871670 5.719051 4.864295 6.452192 36 H 5.961850 5.803168 4.322759 6.375343 6.415587 37 H 6.876255 4.697683 5.948858 5.370278 7.496913 38 H 3.670969 5.579716 5.075817 5.536898 3.128998 39 H 4.553996 7.206649 3.374994 7.310132 4.102686 40 H 4.638250 8.531006 2.164101 9.965662 5.933376 41 H 5.519561 9.390198 2.146743 9.746190 5.203558 42 H 1.080768 6.923082 4.803499 8.248552 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443529 44 H 3.135220 8.478630 5.778389 8.579147 1.081218 45 H 9.135716 2.738511 11.322701 2.164574 9.573123 46 H 7.326264 4.029113 8.748938 2.148172 7.002237 47 H 10.886890 5.076504 13.148641 3.409850 10.947480 48 H 9.442584 5.892869 11.027637 3.411086 8.807615 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732444 4.912407 6.826540 6.151715 7.009356 34 H 7.025608 6.429273 8.245533 7.742187 8.564257 35 H 6.188025 4.660952 7.125907 5.841603 6.979966 36 H 7.661227 6.340464 8.715633 7.574520 8.680486 37 H 6.510340 5.573618 7.606845 6.817880 7.743639 38 H 6.875143 5.164552 7.722427 6.240653 7.449105 39 H 8.704201 6.881846 9.575609 7.946614 9.241727 40 H 11.150178 10.190956 12.375723 11.515053 12.545944 41 H 11.133139 9.364075 12.047991 10.426532 11.729439 42 H 9.279970 8.532178 10.409063 9.746066 10.623516 43 H 2.927463 4.311186 4.259347 5.312265 5.292573 44 H 9.751017 8.197438 10.478112 9.043570 10.156542 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324274 3.300744 0.000000 34 H 9.927231 2.577938 1.778457 0.000000 35 H 8.219205 3.061658 4.289975 4.727907 0.000000 36 H 9.955393 2.501117 4.743213 4.519876 1.775655 37 H 9.049475 2.483796 4.906067 4.855772 1.774296 38 H 8.614346 4.033244 2.566970 3.473979 3.487209 39 H 10.381478 4.310799 4.507704 4.621125 3.491368 40 H 13.895600 4.521076 6.125969 4.662366 6.452109 41 H 12.859543 5.808988 6.569868 6.159165 5.525989 42 H 11.906741 4.727146 3.640894 2.544184 6.712137 43 H 6.626582 5.172263 4.590869 5.263722 5.934392 44 H 11.148187 6.857776 4.779967 5.184239 7.047470 45 H 4.583063 6.842578 5.943791 7.048333 6.647902 46 H 4.597578 5.563240 4.414457 5.917129 3.817573 47 H 2.673750 8.957176 7.721300 9.091374 8.142041 48 H 2.673390 8.041723 6.638532 8.268415 6.066497 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822040 0.000000 39 H 3.134723 4.672885 2.394301 0.000000 40 H 4.960403 6.180213 6.006812 4.954214 0.000000 41 H 4.505685 6.274827 4.731284 2.501032 4.303223 42 H 6.195824 7.016233 4.496621 5.224585 4.234984 43 H 6.849163 5.674814 6.556686 8.261333 9.376357 44 H 7.091790 8.242654 3.647722 4.459285 6.724886 45 H 7.970238 6.712387 7.409677 9.223325 11.207295 46 H 5.513823 4.974219 4.243806 5.854380 9.416656 47 H 9.700531 8.515490 8.757885 10.637973 13.290566 48 H 7.822018 7.237400 6.325733 7.910753 11.840328 41 42 43 44 45 41 H 0.000000 42 H 5.989466 0.000000 43 H 10.433089 7.587719 0.000000 44 H 5.408665 4.166922 9.274830 0.000000 45 H 11.589757 9.338260 2.281062 10.236631 0.000000 46 H 8.334830 7.936893 4.777697 7.401826 4.298911 47 H 13.105128 11.247238 4.716004 11.429502 2.459396 48 H 10.352027 10.137592 6.332118 8.996952 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357952504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815383588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1657 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3342 2802. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001360 -0.000001718 -0.000001239 2 9 0.000000897 -0.000001221 0.000001085 3 9 -0.000000653 0.000000888 0.000002708 4 8 -0.000000573 0.000000805 0.000000703 5 7 0.000000203 -0.000000415 0.000002442 6 7 0.000000126 -0.000000222 -0.000001469 7 7 -0.000000100 0.000000186 0.000002681 8 7 0.000000190 -0.000000683 0.000004301 9 7 -0.000000864 0.000001223 -0.000003409 10 6 -0.000000131 0.000000132 0.000000442 11 6 0.000000144 -0.000000391 -0.000000628 12 6 0.000000448 -0.000000786 0.000001199 13 6 -0.000000265 0.000000202 0.000001340 14 6 -0.000000391 0.000000656 -0.000001254 15 6 0.000000465 -0.000000565 -0.000001305 16 6 0.000000284 -0.000000306 0.000001064 17 6 -0.000000733 0.000001122 0.000001618 18 6 0.000000632 -0.000000611 -0.000001830 19 6 0.000000143 -0.000000187 0.000001890 20 6 -0.000000925 0.000001368 0.000001973 21 6 0.000000524 -0.000000884 0.000003193 22 6 0.000001103 -0.000001594 -0.000001977 23 6 -0.000000654 0.000000610 0.000002350 24 6 0.000000226 -0.000000301 -0.000002224 25 6 -0.000000066 0.000000229 0.000003589 26 6 0.000000435 -0.000000766 -0.000002827 27 6 -0.000000389 0.000000515 -0.000001784 28 6 0.000000375 -0.000000370 -0.000003075 29 6 -0.000000787 0.000001001 -0.000002368 30 6 -0.000000429 0.000000446 -0.000002749 31 6 -0.000000292 0.000001023 -0.000003330 32 1 0.000000536 -0.000000750 -0.000000583 33 1 0.000000595 -0.000000835 0.000000876 34 1 0.000000991 -0.000001313 0.000001140 35 1 -0.000000761 0.000001057 -0.000001321 36 1 -0.000000575 0.000000841 -0.000000890 37 1 -0.000000204 0.000000347 -0.000002096 38 1 -0.000000606 0.000000782 0.000001286 39 1 -0.000001217 0.000001633 0.000001324 40 1 0.000000460 -0.000000697 0.000001995 41 1 -0.000001486 0.000002016 0.000002291 42 1 0.000001099 -0.000001545 0.000003050 43 1 0.000001519 -0.000002143 -0.000002233 44 1 -0.000000605 0.000000747 0.000004257 45 1 0.000001102 -0.000001396 -0.000003096 46 1 -0.000000656 0.000000933 -0.000001462 47 1 0.000000618 -0.000000710 -0.000003630 48 1 -0.000001114 0.000001643 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004301 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000052 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 2.46D-11 DEPred=-4.77D-12 R=-5.15D+00 Trust test=-5.15D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.10165400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25278 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A76 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01152 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0.00000 -0.00004 -0.00004 -1.25161 D65 -2.23772 -0.00000 0.00000 -0.00004 -0.00004 -2.23776 D66 0.91487 -0.00000 0.00000 -0.00004 -0.00004 0.91484 D67 -0.15545 -0.00000 0.00000 -0.00004 -0.00004 -0.15549 D68 2.99714 -0.00000 0.00000 -0.00004 -0.00004 2.99710 D69 -0.00744 0.00000 0.00000 0.00000 0.00000 -0.00744 D70 3.12613 0.00000 0.00000 0.00000 0.00000 3.12613 D71 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D74 0.01982 -0.00000 0.00000 -0.00000 -0.00000 0.01982 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13254 -0.00000 0.00000 -0.00000 -0.00000 -3.13254 D77 3.13664 0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D80 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 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0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.454251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632325 2.627223 2 9 0 -3.562723 -1.019420 1.751013 3 9 0 -6.953491 -0.906479 -1.481428 4 8 0 -0.769916 0.276169 -1.203093 5 7 0 -2.139486 1.986225 0.764353 6 7 0 1.556506 -1.068156 0.257565 7 7 0 -1.855748 2.696834 -0.348888 8 7 0 -3.727080 3.486179 0.631639 9 7 0 8.614155 0.926762 -1.746339 10 6 0 -1.497962 -0.215941 -0.101451 11 6 0 -0.872963 -1.582231 0.305328 12 6 0 -1.382495 0.793799 1.068574 13 6 0 -2.971771 -0.418652 -0.466350 14 6 0 -0.802230 -2.535985 -0.888562 15 6 0 0.489487 -1.405508 0.914393 16 6 0 -3.934363 -0.804127 0.467448 17 6 0 -3.417742 -0.207595 -1.772132 18 6 0 2.656140 -0.963898 1.077844 19 6 0 -5.274460 -0.974740 0.158326 20 6 0 -4.752244 -0.367588 -2.134357 21 6 0 -3.261694 2.458866 1.325480 22 6 0 2.412127 -1.233145 2.402280 23 6 0 -5.660237 -0.748773 -1.156432 24 6 0 3.943321 -0.572075 0.491426 25 6 0 -2.836628 3.584770 -0.383088 26 6 0 5.139771 -0.644700 1.221770 27 6 0 3.983351 -0.109788 -0.833288 28 6 0 6.342751 -0.258750 0.652457 29 6 0 5.180934 0.277321 -1.414475 30 6 0 6.368282 0.205784 -0.671563 31 6 0 7.606061 0.602970 -1.263906 32 1 0 -1.530791 -2.008689 1.069476 33 1 0 -0.332085 1.063946 1.199530 34 1 0 -1.766386 0.383432 2.001146 35 1 0 -0.133941 -2.135011 -1.652032 36 1 0 -1.794031 -2.674771 -1.326898 37 1 0 -0.424265 -3.510941 -0.570064 38 1 0 -0.985784 1.225753 -1.277526 39 1 0 -2.686383 0.084312 -2.517587 40 1 0 -5.988677 -1.270827 0.917916 41 1 0 -5.088617 -0.201794 -3.152070 42 1 0 -3.687899 2.035985 2.224135 43 1 0 3.095439 -1.208760 3.239830 44 1 0 -2.900969 4.328232 -1.165494 45 1 0 5.137311 -1.016622 2.241326 46 1 0 3.057985 -0.056651 -1.396736 47 1 0 7.264297 -0.319271 1.222378 48 1 0 5.204677 0.636690 -2.438315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686015 0.000000 4 O 4.545396 4.266739 6.301803 0.000000 5 N 4.998317 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332848 8.687363 3.058263 4.821456 7 N 5.869565 4.597161 6.344564 2.787170 1.350844 8 N 7.094635 4.645475 5.845531 4.734472 2.188133 9 N 9.345176 12.817779 15.677453 9.422270 11.093549 10 C 3.815694 2.887982 5.669565 1.409197 2.451675 11 C 2.840250 3.105088 6.373535 2.395747 3.814271 12 C 3.593688 2.916656 6.358416 2.409079 1.444807 13 C 4.998471 2.372097 4.137929 2.423578 2.826794 14 C 3.952766 4.109459 6.390993 2.829874 4.997077 15 C 1.749152 4.155648 7.834980 2.982932 4.293934 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233374 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255438 9.944757 4.298640 5.639108 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394578 4.115330 2.358433 4.140122 4.557352 21 C 5.884131 3.517125 5.730065 4.167349 1.340747 22 C 1.712500 6.014039 10.144195 5.040053 5.810708 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624132 11.079011 5.079913 6.604539 25 C 7.016455 5.126419 6.190818 3.986295 2.087576 26 C 4.702662 8.726622 12.394467 6.453865 7.753618 27 C 4.966885 8.028031 10.984959 4.783228 6.665949 28 C 6.077046 9.995192 13.481954 7.370159 8.775009 29 C 6.285578 9.389004 12.192216 5.954604 7.826635 30 C 6.759461 10.295380 13.392634 7.158306 8.809878 31 C 8.183993 11.681765 14.639204 8.382571 10.050021 32 H 2.797392 2.360486 6.093247 3.311205 4.052524 33 H 3.241195 3.883500 7.410339 2.566103 2.075254 34 H 3.293676 2.292900 6.379518 3.357321 2.058593 35 H 4.400857 4.958004 6.931425 2.533733 5.181286 36 H 4.822384 3.916886 5.456259 3.126050 5.120308 37 H 3.893485 4.630875 7.088343 3.855179 5.911133 38 H 5.144963 4.566559 6.340466 0.976651 2.465485 39 H 6.427106 4.495236 4.501501 2.331855 3.832428 40 H 6.973156 2.577306 2.611602 5.841861 5.044625 41 H 8.347281 5.199720 2.601035 4.762157 5.368722 42 H 5.781102 3.094351 5.749207 4.832956 2.128619 43 H 2.449355 6.825215 11.106874 6.073347 6.613650 44 H 7.958062 6.127096 6.627590 4.578429 3.128764 45 H 4.435178 8.713840 12.651424 6.959214 8.009390 46 H 4.893491 7.393851 10.047837 3.847219 5.988102 47 H 6.780615 10.862506 14.484504 8.413443 9.693102 48 H 7.109495 9.857002 12.293008 6.111589 8.124966 6 7 8 9 10 6 N 0.000000 7 N 5.117266 0.000000 8 N 6.985569 2.255301 0.000000 9 N 7.603008 10.710037 12.826202 0.000000 10 C 3.191385 2.945080 4.383159 10.308556 0.000000 11 C 2.483722 4.438949 5.825911 10.025457 1.556548 12 C 3.572441 2.419651 3.596791 10.386261 1.549796 13 C 4.631543 3.311429 4.125989 11.733805 1.531781 14 C 3.005289 5.365030 6.865292 10.069493 2.546800 15 C 1.297597 4.891342 6.464364 8.861670 2.529222 16 C 5.501218 4.152562 4.298448 12.859321 2.570148 17 C 5.440899 3.591818 4.417892 12.085279 2.544956 18 C 1.375836 5.982781 7.794087 6.859193 4.382550 19 C 6.832325 5.042353 4.745336 14.146981 3.860725 20 C 6.783245 4.579112 4.853166 13.434527 3.840059 21 C 6.065919 2.199278 1.324149 12.362006 3.507346 22 C 2.314975 6.420936 7.943365 7.767971 4.753122 23 C 7.360895 5.196006 4.986895 14.384494 4.326826 24 C 2.449015 6.709777 8.678948 5.391733 5.485062 25 C 6.431157 1.323528 1.353623 11.834014 4.039400 26 C 3.734809 7.910127 9.799667 4.832235 6.781907 27 C 2.828075 6.496680 8.632945 4.832436 5.530972 28 C 4.870239 8.772318 10.743669 3.509834 7.876992 29 C 4.212186 7.516942 9.686902 3.509830 6.824588 30 C 5.063535 8.599077 10.694655 2.592084 7.898144 31 C 6.457914 9.733826 11.846775 1.163544 9.214399 32 H 3.327942 4.925373 5.933714 10.930032 2.141516 33 H 2.999988 2.717623 4.209003 9.419775 2.165625 34 H 4.023530 3.298860 3.917513 11.049637 2.202775 35 H 2.764480 5.292404 7.051495 9.268901 2.819164 36 H 4.039533 5.460261 6.747581 11.021674 2.763190 37 H 3.252018 6.374523 7.830222 10.137547 3.497063 38 H 3.752567 1.945067 4.033502 9.616028 1.929756 39 H 5.199207 3.495494 4.751145 11.358111 2.709282 40 H 7.576736 5.867557 5.275025 15.005677 4.724237 41 H 7.518899 5.168299 5.456316 13.820842 4.711611 42 H 6.403661 3.227065 2.154215 12.974420 3.908369 43 H 3.358867 7.255813 8.682850 7.738123 5.766211 44 H 7.142491 2.102568 2.149698 12.021042 4.873410 45 H 4.093914 8.330777 10.071928 5.636191 7.082129 46 H 2.452406 5.729262 7.918527 5.653348 4.739176 47 H 5.837000 9.733498 11.646492 3.491130 8.862301 48 H 4.845970 7.645881 9.865115 3.491061 7.149356 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905708 3.060763 0.000000 15 C 1.502818 2.892238 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395404 3.827317 4.486855 17 C 3.561090 3.635194 1.395888 3.611510 4.890691 18 C 3.665200 4.404561 5.861332 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851217 5.829261 20 C 4.740911 4.791951 2.440275 4.675101 6.152065 21 C 4.803875 2.523854 3.402179 5.991618 5.401272 22 C 3.912913 4.504045 6.154575 4.781121 2.437224 23 C 5.074385 5.062535 2.795182 5.183254 6.522172 24 C 4.924596 5.528384 6.982791 5.318041 3.578056 25 C 5.570260 3.465739 4.006568 6.469771 6.135909 26 C 6.154008 6.680771 8.288424 6.583148 4.722124 27 C 5.200801 5.764187 6.971640 5.365750 4.115868 28 C 7.344293 7.807716 9.382836 7.655801 5.970290 29 C 6.562418 7.036397 8.237106 6.632460 5.501383 30 C 7.522429 7.965449 9.363152 7.679884 6.298551 31 C 8.895586 9.288219 10.656938 8.982944 7.708735 32 H 1.094772 2.806409 2.638826 2.154706 2.114095 33 H 2.845066 1.092469 3.455603 4.188158 2.618108 34 H 2.745512 1.088790 2.860914 4.219361 3.077386 35 H 2.164019 4.187901 3.522074 1.090998 2.739959 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728870 39 H 3.746292 3.881243 2.131196 3.615206 4.907566 40 H 5.161663 5.049980 3.426969 5.635887 6.479565 41 H 5.624139 5.704418 3.426537 5.380059 7.007160 42 H 4.969625 2.862383 3.711710 6.238500 5.568649 43 H 4.949647 5.364372 7.153396 5.830692 3.498193 44 H 6.419478 4.448488 4.798617 7.183236 6.978317 45 H 6.339669 6.867375 8.570081 6.883517 4.849150 46 H 4.547172 5.149649 6.111843 4.615907 3.709166 47 H 8.285593 8.719494 10.374910 8.627789 6.868247 48 H 7.027724 7.464167 8.476833 6.967822 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620638 6.751771 0.000000 19 C 1.385830 2.786141 7.983737 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440323 4.090179 6.840863 4.147665 4.709676 22 C 6.648727 7.243262 1.373378 8.011599 8.523994 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709851 1.467735 9.232583 9.085670 25 C 4.603352 4.080339 7.279781 5.198586 4.728389 26 C 9.106829 9.076649 2.508192 10.473589 10.449514 27 C 8.053833 7.461044 2.478592 9.350856 8.835715 28 C 10.293238 10.057260 3.777471 11.649739 11.440153 29 C 9.370155 8.619762 3.758572 10.646907 9.980089 30 C 10.414498 9.856389 4.267150 11.731828 11.230967 31 C 11.754102 11.065241 5.695663 13.054491 12.426881 32 H 2.755099 3.857365 4.315327 3.989274 4.830686 33 H 4.123354 4.468654 3.613371 5.446781 5.718557 34 H 2.909064 4.161000 4.714502 4.188938 5.155751 35 H 4.550457 3.809555 4.075327 5.572124 4.968415 36 H 3.361549 2.986910 5.339840 4.148419 3.837461 37 H 4.552370 4.617139 4.323416 5.521528 5.573068 38 H 3.982394 2.865928 4.858596 5.029571 4.178411 39 H 3.355177 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651743 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348571 4.590946 7.110564 3.981106 5.089837 43 H 7.567559 8.279108 2.219712 8.922200 9.548591 44 H 5.484114 4.605300 7.995040 5.958815 5.139712 45 H 9.245922 9.484266 2.740926 10.618174 10.833796 46 H 7.275084 6.488355 2.666107 8.525887 7.851143 47 H 11.234544 11.094391 4.655270 12.600884 12.476668 48 H 9.697498 8.689231 4.628206 10.915657 10.012055 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711884 8.835276 0.000000 24 C 7.860948 2.536322 9.745512 0.000000 25 C 2.089868 7.649837 5.229764 8.000741 0.000000 26 C 8.956981 3.029837 11.059243 1.403628 9.169893 27 C 7.984294 3.768232 9.670136 1.403630 7.769463 28 C 10.004188 4.411477 12.148413 2.425153 10.005299 29 C 9.140266 4.951304 10.892679 2.426029 8.734088 30 C 10.089648 5.212502 12.076073 2.799650 9.809747 31 C 11.325077 6.617340 13.335420 4.228189 10.895721 32 H 4.797980 4.233726 4.857405 5.688928 5.924689 33 H 3.247195 3.775438 6.101288 4.632178 3.889984 34 H 2.645732 4.498244 5.139481 5.982726 4.132621 35 H 6.304929 4.871681 5.719023 4.864283 6.452181 36 H 5.961826 5.803173 4.322739 6.375331 6.415578 37 H 6.876241 4.697692 5.948849 5.370242 7.496905 38 H 3.670964 5.579690 5.075818 5.536917 3.128994 39 H 4.553971 7.206635 3.374994 7.310128 4.102666 40 H 4.638227 8.531018 2.164101 9.965678 5.933367 41 H 5.519530 9.390189 2.146743 9.746183 5.203536 42 H 1.080768 6.923096 4.803460 8.248623 3.149764 43 H 7.584811 1.081203 9.808189 2.945844 8.443512 44 H 3.135220 8.478615 5.778376 8.579202 1.081219 45 H 9.135704 2.738506 11.322701 2.164575 9.573091 46 H 7.326434 4.029118 8.748953 2.148171 7.002421 47 H 10.886926 5.076503 13.148642 3.409850 10.947499 48 H 9.442771 5.892875 11.027651 3.411087 8.807822 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451522 1.428540 32 H 6.810291 6.134501 8.076438 7.512863 8.386325 33 H 5.732467 4.912534 6.826584 6.151844 7.009447 34 H 7.025631 6.429367 8.245572 7.742285 8.564330 35 H 6.188038 4.660898 7.125909 5.841548 6.979939 36 H 7.661234 6.340421 8.715631 7.574474 8.680461 37 H 6.510339 5.573528 7.606827 6.817786 7.743580 38 H 6.875137 5.164622 7.722436 6.240729 7.449148 39 H 8.704191 6.881852 9.575601 7.946621 9.241726 40 H 11.150190 10.190980 12.375738 11.515078 12.545966 41 H 11.133129 9.364071 12.047981 10.426527 11.729431 42 H 9.280010 8.532307 10.409127 9.746209 10.623628 43 H 2.927460 4.311196 4.259348 5.312276 5.292581 44 H 9.751030 8.197576 10.478154 9.043729 10.156651 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324373 3.300741 0.000000 34 H 9.927312 2.577937 1.778456 0.000000 35 H 8.219174 3.061659 4.289988 4.727911 0.000000 36 H 9.955364 2.501114 4.743219 4.519873 1.775655 37 H 9.049409 2.483799 4.906073 4.855776 1.774296 38 H 8.614398 4.033245 2.566965 3.473980 3.487209 39 H 10.381479 4.310809 4.507700 4.621128 3.491352 40 H 13.895624 4.521080 6.125970 4.662371 6.452083 41 H 12.859535 5.808997 6.569864 6.159168 5.525962 42 H 11.906868 4.727128 3.640902 2.544183 6.712116 43 H 6.626591 5.172265 4.590854 5.263721 5.934404 44 H 11.148316 6.857773 4.779965 5.184239 7.047459 45 H 4.583062 6.842588 5.943769 7.048324 6.647942 46 H 4.597580 5.563229 4.414625 5.917249 3.817480 47 H 2.673750 8.957180 7.721323 9.091397 8.142056 48 H 2.673390 8.041714 6.638689 8.268535 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983690 4.822041 0.000000 39 H 3.134737 4.672887 2.394300 0.000000 40 H 4.960373 6.180201 6.006814 4.954214 0.000000 41 H 4.505681 6.274822 4.731284 2.501031 4.303222 42 H 6.195788 7.016213 4.496613 5.224557 4.234949 43 H 6.849168 5.674826 6.556656 8.261317 9.376370 44 H 7.091785 8.242648 3.647720 4.459267 6.724879 45 H 7.970268 6.712426 7.409646 9.223312 11.207303 46 H 5.513754 4.974090 4.243918 5.854395 9.416684 47 H 9.700540 8.515491 8.757879 10.637962 13.290578 48 H 7.821952 7.237278 6.325839 7.910767 11.840358 41 42 43 44 45 41 H 0.000000 42 H 5.989428 0.000000 43 H 10.433079 7.587732 0.000000 44 H 5.408643 4.166922 9.274808 0.000000 45 H 11.589748 9.338257 2.281045 10.236593 0.000000 46 H 8.334830 7.937052 4.777709 7.402014 4.298911 47 H 13.105116 11.247281 4.716002 11.429516 2.459395 48 H 10.352024 10.137770 6.332132 8.997169 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351583316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809013546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2520 2077. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 951. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001133 -0.000001795 -0.000001729 2 9 0.000000746 -0.000001230 0.000000991 3 9 -0.000000781 0.000000852 0.000002718 4 8 -0.000000493 0.000000686 0.000000291 5 7 0.000000275 -0.000000782 0.000002485 6 7 0.000000283 -0.000000033 -0.000001384 7 7 -0.000000123 0.000000182 0.000002612 8 7 0.000000438 -0.000000322 0.000003915 9 7 -0.000000874 0.000001251 -0.000003446 10 6 0.000000055 -0.000000219 0.000000912 11 6 0.000000108 0.000000117 -0.000000668 12 6 0.000000686 -0.000000644 0.000001218 13 6 -0.000000201 0.000000350 0.000000781 14 6 -0.000000361 0.000000354 -0.000001317 15 6 0.000000475 -0.000000712 -0.000000707 16 6 0.000000109 -0.000000465 0.000001707 17 6 -0.000000854 0.000001101 0.000001476 18 6 0.000000222 -0.000000887 -0.000002009 19 6 0.000000129 -0.000000184 0.000001915 20 6 -0.000001165 0.000001294 0.000002101 21 6 0.000000871 -0.000001044 0.000003121 22 6 0.000001240 -0.000001552 -0.000001727 23 6 -0.000000265 0.000000795 0.000002069 24 6 0.000000424 -0.000000242 -0.000002192 25 6 -0.000000644 0.000000329 0.000003983 26 6 0.000000870 -0.000000726 -0.000002854 27 6 -0.000000388 0.000000718 -0.000002228 28 6 0.000000168 -0.000000408 -0.000003129 29 6 -0.000000488 0.000000938 -0.000002039 30 6 -0.000000225 0.000000604 -0.000003053 31 6 -0.000000891 0.000000818 -0.000002996 32 1 0.000000589 -0.000000726 -0.000000552 33 1 0.000000524 -0.000000758 0.000000929 34 1 0.000000880 -0.000001456 0.000001046 35 1 -0.000000715 0.000001123 -0.000001314 36 1 -0.000000573 0.000000849 -0.000000882 37 1 -0.000000242 0.000000393 -0.000002097 38 1 -0.000000625 0.000000909 0.000001346 39 1 -0.000001129 0.000001605 0.000001413 40 1 0.000000463 -0.000000703 0.000002051 41 1 -0.000001493 0.000002010 0.000002285 42 1 0.000000963 -0.000001435 0.000003123 43 1 0.000001637 -0.000002071 -0.000002265 44 1 -0.000000564 0.000000696 0.000004252 45 1 0.000001053 -0.000001477 -0.000003041 46 1 -0.000000627 0.000000959 -0.000001462 47 1 0.000000587 -0.000000751 -0.000003600 48 1 -0.000001206 0.000001688 -0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000076 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.23D-11 DEPred=-3.45D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.65872985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51251 0.48749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 -0.00000 -0.00000 2.65022 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.503479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632360 2.627218 2 9 0 -3.562718 -1.019402 1.751022 3 9 0 -6.953503 -0.906466 -1.481400 4 8 0 -0.769919 0.276141 -1.203113 5 7 0 -2.139463 1.986225 0.764328 6 7 0 1.556499 -1.068162 0.257566 7 7 0 -1.855729 2.696820 -0.348923 8 7 0 -3.727036 3.486202 0.631622 9 7 0 8.614135 0.926825 -1.746314 10 6 0 -1.497961 -0.215955 -0.101462 11 6 0 -0.872969 -1.582244 0.305327 12 6 0 -1.382479 0.793795 1.068554 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802239 -2.536008 -0.888555 15 6 0 0.489482 -1.405525 0.914392 16 6 0 -3.934363 -0.804118 0.467457 17 6 0 -3.417751 -0.207611 -1.772131 18 6 0 2.656135 -0.963912 1.077844 19 6 0 -5.274463 -0.974724 0.158345 20 6 0 -4.752256 -0.367597 -2.134347 21 6 0 -3.261656 2.458888 1.325466 22 6 0 2.412125 -1.233174 2.402277 23 6 0 -5.660246 -0.748767 -1.156414 24 6 0 3.943313 -0.572075 0.491429 25 6 0 -2.836597 3.584770 -0.383119 26 6 0 5.139768 -0.644732 1.221763 27 6 0 3.983336 -0.109742 -0.833268 28 6 0 6.342745 -0.258765 0.652456 29 6 0 5.180916 0.277382 -1.414450 30 6 0 6.368268 0.205815 -0.671548 31 6 0 7.606044 0.603018 -1.263886 32 1 0 -1.530798 -2.008693 1.069479 33 1 0 -0.332067 1.063934 1.199504 34 1 0 -1.766370 0.383438 2.001131 35 1 0 -0.133945 -2.135044 -1.652026 36 1 0 -1.794040 -2.674789 -1.326894 37 1 0 -0.424282 -3.510964 -0.570050 38 1 0 -0.985781 1.225726 -1.277552 39 1 0 -2.686392 0.084283 -2.517593 40 1 0 -5.988678 -1.270798 0.917941 41 1 0 -5.088633 -0.201811 -3.152060 42 1 0 -3.687855 2.036022 2.224131 43 1 0 3.095439 -1.208795 3.239826 44 1 0 -2.900937 4.328225 -1.165531 45 1 0 5.137313 -1.016692 2.241305 46 1 0 3.057966 -0.056582 -1.396709 47 1 0 7.264295 -0.319311 1.222367 48 1 0 5.204653 0.636789 -2.438277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545413 4.266741 6.301803 0.000000 5 N 4.998336 3.468864 6.048631 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058260 4.821434 7 N 5.869587 4.597161 6.344562 2.787169 1.350844 8 N 7.094651 4.645484 5.845552 4.734478 2.188133 9 N 9.345174 12.817758 15.677451 9.422257 11.093491 10 C 3.815705 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593705 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391003 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255428 9.944756 4.298644 5.639092 19 C 6.554956 2.338523 2.347892 4.869205 4.354614 20 C 7.394581 4.115331 2.358433 4.140121 4.557355 21 C 5.884146 3.517135 5.730082 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040066 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624118 11.079010 5.079911 6.604509 25 C 7.016475 5.126423 6.190827 3.986298 2.087577 26 C 4.702662 8.726612 12.394466 6.453869 7.753605 27 C 4.966884 8.028011 10.984957 4.783212 6.665888 28 C 6.077045 9.995180 13.481953 7.370159 8.774985 29 C 6.285577 9.388983 12.192215 5.954586 7.826568 30 C 6.759460 10.295362 13.392633 7.158297 8.809829 31 C 8.183991 11.681745 14.639203 8.382559 10.049967 32 H 2.797389 2.360486 6.093243 3.311205 4.052525 33 H 3.241218 3.883500 7.410340 2.566106 2.075254 34 H 3.293690 2.292898 6.379515 3.357321 2.058593 35 H 4.400847 4.958012 6.931442 2.533732 5.181286 36 H 4.822376 3.916898 5.456271 3.126041 5.120310 37 H 3.893468 4.630878 7.088349 3.855179 5.911134 38 H 5.144982 4.566560 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781113 3.094368 5.749230 4.832963 2.128620 43 H 2.449356 6.825208 11.106872 6.073362 6.613655 44 H 7.958083 6.127100 6.627597 4.578431 3.128764 45 H 4.435177 8.713835 12.651423 6.959225 8.009397 46 H 4.893490 7.393828 10.047834 3.847192 5.988022 47 H 6.780615 10.862495 14.484504 8.413447 9.693088 48 H 7.109494 9.856977 12.293006 6.111563 8.124882 6 7 8 9 10 6 N 0.000000 7 N 5.117247 0.000000 8 N 6.985548 2.255300 0.000000 9 N 7.603008 10.709979 12.826125 0.000000 10 C 3.191376 2.945079 4.383166 10.308539 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572419 2.419651 3.596791 10.386216 1.549796 13 C 4.631539 3.311428 4.126003 11.733793 1.531782 14 C 3.005297 5.365029 6.865303 10.069511 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298462 12.859306 2.570148 17 C 5.440899 3.591817 4.417911 12.085276 2.544956 18 C 1.375836 5.982770 7.794067 6.859193 4.382546 19 C 6.832322 5.042350 4.745354 14.146971 3.860726 20 C 6.783246 4.579111 4.853188 13.434526 3.840059 21 C 6.065897 2.199277 1.324150 12.361936 3.507353 22 C 2.314976 6.420945 7.943363 7.767969 4.753127 23 C 7.360894 5.196003 4.986916 14.384490 4.326827 24 C 2.449015 6.709751 8.678912 5.391732 5.485053 25 C 6.431139 1.323528 1.353623 11.833944 4.039404 26 C 3.734808 7.910121 9.799647 4.832235 6.781904 27 C 2.828078 6.496619 8.632875 4.832435 5.530952 28 C 4.870238 8.772299 10.743635 3.509834 7.876985 29 C 4.212188 7.516875 9.686823 3.509829 6.824567 30 C 5.063535 8.599031 10.694594 2.592084 7.898129 31 C 6.457914 9.733772 11.846704 1.163544 9.214383 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999961 2.717626 4.209000 9.419723 2.165626 34 H 4.023509 3.298860 3.917513 11.049593 2.202773 35 H 2.764485 5.292403 7.051507 9.268918 2.819166 36 H 4.039538 5.460257 6.747596 11.021689 2.763189 37 H 3.252034 6.374521 7.830232 10.137582 3.497063 38 H 3.752558 1.945065 4.033507 9.616000 1.929756 39 H 5.199208 3.495494 4.751163 11.358110 2.709281 40 H 7.576731 5.867555 5.275040 15.005664 4.724237 41 H 7.518902 5.168298 5.456339 13.820846 4.711611 42 H 6.403639 3.227065 2.154215 12.974349 3.908378 43 H 3.358867 7.255826 8.682850 7.738118 5.766217 44 H 7.142474 2.102567 2.149697 12.020970 4.873413 45 H 4.093910 8.330792 10.071932 5.636192 7.082132 46 H 2.452411 5.729178 7.918440 5.653347 4.739149 47 H 5.836998 9.733490 11.646469 3.491131 8.862298 48 H 4.845973 7.645792 9.865014 3.491060 7.149329 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486853 17 C 3.561090 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404546 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523855 3.402192 5.991628 5.401269 22 C 3.912913 4.504047 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528358 6.982786 5.318050 3.578056 25 C 5.570263 3.465740 4.006575 6.469776 6.135909 26 C 6.154006 6.680759 8.288422 6.583146 4.722123 27 C 5.200803 5.764137 6.971628 5.365775 4.115869 28 C 7.344292 7.807696 9.382833 7.655805 5.970289 29 C 6.562421 7.036345 8.237093 6.632486 5.501384 30 C 7.522430 7.965410 9.363143 7.679899 6.298551 31 C 8.895587 9.288177 10.656928 8.982961 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860912 4.219360 3.077379 35 H 2.164019 4.187899 3.522084 1.090998 2.739957 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881243 2.131195 3.615207 4.907569 40 H 5.161664 5.049980 3.426969 5.635897 6.479562 41 H 5.624140 5.704419 3.426537 5.380065 7.007163 42 H 4.969632 2.862384 3.711728 6.238514 5.568646 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798623 7.183240 6.978317 45 H 6.339664 6.867379 8.570082 6.883503 4.849146 46 H 4.547177 5.149584 6.111826 4.615946 3.709170 47 H 8.285591 8.719482 10.374908 8.627787 6.868245 48 H 7.027728 7.464103 8.476816 6.967857 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090194 6.840842 4.147681 4.709694 22 C 6.648724 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881130 7.709851 1.467735 9.232577 9.085672 25 C 4.603358 4.080349 7.279768 5.198592 4.728399 26 C 9.106824 9.076652 2.508191 10.473584 10.449517 27 C 8.053819 7.461040 2.478592 9.350846 8.835714 28 C 10.293231 10.057262 3.777471 11.649733 11.440156 29 C 9.370141 8.619758 3.758572 10.646897 9.980088 30 C 10.414486 9.856387 4.267150 11.731819 11.230967 31 C 11.754088 11.065238 5.695663 13.054481 12.426881 32 H 2.755096 3.857361 4.315327 3.989271 4.830682 33 H 4.123354 4.468656 3.613352 5.446781 5.718559 34 H 2.909061 4.160998 4.714484 4.188935 5.155749 35 H 4.550468 3.809567 4.075327 5.572137 4.968430 36 H 3.361561 2.986911 5.339842 4.148433 3.837467 37 H 4.552374 4.617141 4.323425 5.521533 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348591 4.590965 7.110541 3.981129 5.089859 43 H 7.567556 8.279114 2.219712 8.922196 9.548595 44 H 5.484119 4.605309 7.995029 5.958820 5.139721 45 H 9.245920 9.484271 2.740925 10.618171 10.833800 46 H 7.275067 6.488348 2.666107 8.525875 7.851140 47 H 11.234539 11.094394 4.655269 12.600879 12.476672 48 H 9.697480 8.689224 4.628207 10.915645 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711900 8.835276 0.000000 24 C 7.860912 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229772 8.000711 0.000000 26 C 8.956960 3.029838 11.059243 1.403628 9.169882 27 C 7.984228 3.768230 9.670131 1.403630 7.769397 28 C 10.004154 4.411477 12.148412 2.425153 10.005274 29 C 9.140193 4.951302 10.892674 2.426029 8.734012 30 C 10.089591 5.212500 12.076070 2.799649 9.809693 31 C 11.325012 6.617337 13.335416 4.228188 10.895658 32 H 4.797986 4.233725 4.857401 5.688929 5.924692 33 H 3.247191 3.775442 6.101288 4.632146 3.889984 34 H 2.645731 4.498241 5.139478 5.982699 4.132621 35 H 6.304938 4.871675 5.719038 4.864289 6.452188 36 H 5.961840 5.803170 4.322751 6.375337 6.415583 37 H 6.876249 4.697687 5.948855 5.370261 7.496910 38 H 3.670967 5.579704 5.075817 5.536908 3.128997 39 H 4.553985 7.206643 3.374994 7.310131 4.102676 40 H 4.638241 8.531012 2.164101 9.965670 5.933373 41 H 5.519548 9.390194 2.146743 9.746187 5.203547 42 H 1.080768 6.923087 4.803484 8.248586 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443521 44 H 3.135220 8.478623 5.778383 8.579174 1.081219 45 H 9.135704 2.738508 11.322700 2.164574 9.573102 46 H 7.326353 4.029116 8.748947 2.148171 7.002334 47 H 10.886903 5.076503 13.148641 3.409850 10.947486 48 H 9.442680 5.892872 11.027646 3.411086 8.807722 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512866 8.386326 33 H 5.732453 4.912472 6.826560 6.151780 7.009400 34 H 7.025617 6.429321 8.245551 7.742237 8.564293 35 H 6.188032 4.660924 7.125909 5.841574 6.979952 36 H 7.661232 6.340441 8.715633 7.574496 8.680474 37 H 6.510341 5.573571 7.606838 6.817832 7.743610 38 H 6.875139 5.164589 7.722431 6.240693 7.449127 39 H 8.704196 6.881850 9.575605 7.946619 9.241727 40 H 11.150183 10.190969 12.375730 11.515066 12.545955 41 H 11.133135 9.364074 12.047987 10.426531 11.729437 42 H 9.279985 8.532243 10.409091 9.746137 10.623570 43 H 2.927461 4.311192 4.259347 5.312271 5.292578 44 H 9.751021 8.197509 10.478131 9.043652 10.156596 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324323 3.300743 0.000000 34 H 9.927271 2.577937 1.778457 0.000000 35 H 8.219189 3.061658 4.289981 4.727909 0.000000 36 H 9.955379 2.501116 4.743216 4.519874 1.775655 37 H 9.049442 2.483797 4.906070 4.855774 1.774296 38 H 8.614372 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310804 4.507702 4.621125 3.491362 40 H 13.895612 4.521078 6.125969 4.662368 6.452097 41 H 12.859540 5.808993 6.569866 6.159166 5.525977 42 H 11.906802 4.727139 3.640897 2.544183 6.712128 43 H 6.626586 5.172264 4.590861 5.263721 5.934398 44 H 11.148251 6.857775 4.779966 5.184239 7.047465 45 H 4.583062 6.842583 5.943776 7.048325 6.647924 46 H 4.597579 5.563234 4.414544 5.917191 3.817523 47 H 2.673750 8.957178 7.721308 9.091383 8.142049 48 H 2.673390 8.041718 6.638612 8.268476 6.066455 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822041 0.000000 39 H 3.134731 4.672887 2.394300 0.000000 40 H 4.960389 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195809 7.016225 4.496618 5.224573 4.234971 43 H 6.849166 5.674820 6.556672 8.261325 9.376363 44 H 7.091788 8.242652 3.647722 4.459276 6.724883 45 H 7.970255 6.712410 7.409660 9.223319 11.207298 46 H 5.513786 4.974151 4.243866 5.854389 9.416671 47 H 9.700537 8.515493 8.757881 10.637968 13.290571 48 H 7.821983 7.237337 6.325788 7.910762 11.840344 41 42 43 44 45 41 H 0.000000 42 H 5.989450 0.000000 43 H 10.433085 7.587724 0.000000 44 H 5.408654 4.166922 9.274820 0.000000 45 H 11.589753 9.338252 2.281052 10.236607 0.000000 46 H 8.334832 7.936975 4.777704 7.401926 4.298911 47 H 13.105123 11.247254 4.716002 11.429505 2.459395 48 H 10.352028 10.137683 6.332126 8.997065 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353955432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811386212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3407 472. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001246 -0.000001733 -0.000001458 2 9 0.000000858 -0.000001236 0.000001115 3 9 -0.000000636 0.000000880 0.000002735 4 8 -0.000000569 0.000000750 0.000000532 5 7 0.000000363 -0.000000537 0.000002308 6 7 0.000000146 -0.000000175 -0.000001410 7 7 -0.000000207 0.000000246 0.000002689 8 7 0.000000187 -0.000000456 0.000004108 9 7 -0.000000872 0.000001222 -0.000003421 10 6 0.000000030 0.000000017 0.000000643 11 6 0.000000189 -0.000000214 -0.000000628 12 6 0.000000544 -0.000000738 0.000001234 13 6 -0.000000144 0.000000282 0.000001095 14 6 -0.000000369 0.000000552 -0.000001276 15 6 0.000000450 -0.000000618 -0.000001086 16 6 0.000000178 -0.000000382 0.000001374 17 6 -0.000000880 0.000001123 0.000001444 18 6 0.000000552 -0.000000685 -0.000001920 19 6 0.000000051 -0.000000193 0.000001852 20 6 -0.000001008 0.000001328 0.000002077 21 6 0.000000609 -0.000000961 0.000003229 22 6 0.000001162 -0.000001580 -0.000001889 23 6 -0.000000528 0.000000693 0.000002172 24 6 0.000000302 -0.000000278 -0.000002211 25 6 -0.000000125 0.000000147 0.000003742 26 6 0.000000522 -0.000000756 -0.000002848 27 6 -0.000000421 0.000000563 -0.000001886 28 6 0.000000289 -0.000000420 -0.000002981 29 6 -0.000000780 0.000000974 -0.000002306 30 6 -0.000000373 0.000000499 -0.000002850 31 6 -0.000000370 0.000001001 -0.000003277 32 1 0.000000541 -0.000000741 -0.000000568 33 1 0.000000547 -0.000000812 0.000000892 34 1 0.000000942 -0.000001374 0.000001111 35 1 -0.000000751 0.000001079 -0.000001313 36 1 -0.000000586 0.000000841 -0.000000895 37 1 -0.000000222 0.000000365 -0.000002098 38 1 -0.000000612 0.000000831 0.000001320 39 1 -0.000001174 0.000001621 0.000001372 40 1 0.000000469 -0.000000702 0.000002028 41 1 -0.000001477 0.000002011 0.000002311 42 1 0.000001013 -0.000001532 0.000003131 43 1 0.000001573 -0.000002114 -0.000002243 44 1 -0.000000606 0.000000736 0.000004258 45 1 0.000001090 -0.000001422 -0.000003083 46 1 -0.000000635 0.000000945 -0.000001466 47 1 0.000000628 -0.000000719 -0.000003619 48 1 -0.000001136 0.000001666 -0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004258 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000029 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.68D-11 DEPred=-2.50D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.13884540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 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2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 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-0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.023146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632332 2.627222 2 9 0 -3.562724 -1.019421 1.751013 3 9 0 -6.953493 -0.906476 -1.481425 4 8 0 -0.769916 0.276164 -1.203096 5 7 0 -2.139483 1.986225 0.764349 6 7 0 1.556504 -1.068157 0.257565 7 7 0 -1.855745 2.696831 -0.348894 8 7 0 -3.727070 3.486185 0.631638 9 7 0 8.614151 0.926772 -1.746337 10 6 0 -1.497962 -0.215944 -0.101453 11 6 0 -0.872964 -1.582234 0.305328 12 6 0 -1.382493 0.793798 1.068571 13 6 0 -2.971771 -0.418654 -0.466350 14 6 0 -0.802231 -2.535990 -0.888560 15 6 0 0.489486 -1.405511 0.914393 16 6 0 -3.934364 -0.804127 0.467449 17 6 0 -3.417744 -0.207596 -1.772132 18 6 0 2.656140 -0.963900 1.077844 19 6 0 -5.274461 -0.974739 0.158328 20 6 0 -4.752246 -0.367587 -2.134356 21 6 0 -3.261687 2.458871 1.325479 22 6 0 2.412127 -1.233150 2.402279 23 6 0 -5.660239 -0.748772 -1.156431 24 6 0 3.943320 -0.572075 0.491426 25 6 0 -2.836622 3.584771 -0.383093 26 6 0 5.139771 -0.644702 1.221769 27 6 0 3.983349 -0.109783 -0.833286 28 6 0 6.342750 -0.258749 0.652458 29 6 0 5.180931 0.277328 -1.414472 30 6 0 6.368279 0.205789 -0.671561 31 6 0 7.606058 0.602978 -1.263904 32 1 0 -1.530792 -2.008690 1.069477 33 1 0 -0.332083 1.063943 1.199528 34 1 0 -1.766386 0.383432 2.001143 35 1 0 -0.133942 -2.135017 -1.652030 36 1 0 -1.794032 -2.674775 -1.326896 37 1 0 -0.424267 -3.510946 -0.570061 38 1 0 -0.985783 1.225748 -1.277529 39 1 0 -2.686384 0.084310 -2.517588 40 1 0 -5.988678 -1.270824 0.917918 41 1 0 -5.088619 -0.201794 -3.152069 42 1 0 -3.687892 2.035993 2.224136 43 1 0 3.095440 -1.208767 3.239829 44 1 0 -2.900962 4.328232 -1.165499 45 1 0 5.137311 -1.016628 2.241324 46 1 0 3.057982 -0.056644 -1.396734 47 1 0 7.264295 -0.319272 1.222377 48 1 0 5.204673 0.636702 -2.438311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771411 4.686014 0.000000 4 O 4.545399 4.266740 6.301803 0.000000 5 N 4.998322 3.468865 6.048629 2.944632 0.000000 6 N 2.562168 5.332847 8.687363 3.058261 4.821452 7 N 5.869569 4.597164 6.344563 2.787169 1.350844 8 N 7.094639 4.645481 5.845538 4.734474 2.188133 9 N 9.345176 12.817776 15.677452 9.422267 11.093540 10 C 3.815696 2.887983 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373536 2.395747 3.814271 12 C 3.593692 2.916658 6.358415 2.409080 1.444807 13 C 4.998472 2.372098 4.137929 2.423578 2.826795 14 C 3.952764 4.109458 6.390996 2.829874 4.997077 15 C 1.749151 4.155647 7.834980 2.982932 4.293934 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233376 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255437 9.944757 4.298640 5.639106 19 C 6.554960 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557352 21 C 5.884135 3.517132 5.730070 4.167351 1.340747 22 C 1.712500 6.014039 10.144196 5.040055 5.810710 23 C 7.506175 3.595282 1.342758 4.996791 4.854412 24 C 3.975697 7.624130 11.079011 5.079912 6.604534 25 C 7.016459 5.126423 6.190821 3.986296 2.087577 26 C 4.702662 8.726621 12.394467 6.453864 7.753615 27 C 4.966885 8.028029 10.984958 4.783225 6.665940 28 C 6.077046 9.995191 13.481953 7.370158 8.775004 29 C 6.285578 9.389002 12.192215 5.954600 7.826625 30 C 6.759461 10.295378 13.392633 7.158304 8.809870 31 C 8.183993 11.681763 14.639203 8.382568 10.050012 32 H 2.797392 2.360485 6.093247 3.311205 4.052524 33 H 3.241198 3.883501 7.410339 2.566105 2.075254 34 H 3.293681 2.292899 6.379515 3.357321 2.058593 35 H 4.400855 4.958004 6.931428 2.533733 5.181286 36 H 4.822382 3.916886 5.456262 3.126049 5.120309 37 H 3.893481 4.630874 7.088345 3.855179 5.911134 38 H 5.144966 4.566561 6.340466 0.976652 2.465485 39 H 6.427108 4.495236 4.501501 2.331854 3.832427 40 H 6.973157 2.577306 2.611602 5.841861 5.044626 41 H 8.347283 5.199720 2.601035 4.762157 5.368720 42 H 5.781106 3.094360 5.749214 4.832959 2.128620 43 H 2.449355 6.825216 11.106875 6.073350 6.613652 44 H 7.958066 6.127101 6.627593 4.578430 3.128764 45 H 4.435177 8.713840 12.651424 6.959215 8.009389 46 H 4.893491 7.393848 10.047836 3.847215 5.988091 47 H 6.780615 10.862505 14.484504 8.413443 9.693098 48 H 7.109495 9.856999 12.293007 6.111584 8.124954 6 7 8 9 10 6 N 0.000000 7 N 5.117262 0.000000 8 N 6.985565 2.255301 0.000000 9 N 7.603008 10.710027 12.826188 0.000000 10 C 3.191383 2.945080 4.383162 10.308553 0.000000 11 C 2.483722 4.438948 5.825914 10.025457 1.556548 12 C 3.572438 2.419651 3.596791 10.386254 1.549796 13 C 4.631543 3.311429 4.125994 11.733802 1.531782 14 C 3.005290 5.365030 6.865295 10.069496 2.546800 15 C 1.297597 4.891341 6.464364 8.861670 2.529222 16 C 5.501218 4.152563 4.298454 12.859318 2.570148 17 C 5.440899 3.591817 4.417897 12.085278 2.544956 18 C 1.375836 5.982779 7.794083 6.859193 4.382549 19 C 6.832325 5.042353 4.745344 14.146979 3.860725 20 C 6.783245 4.579111 4.853171 13.434525 3.840059 21 C 6.065915 2.199278 1.324150 12.361994 3.507349 22 C 2.314975 6.420938 7.943365 7.767971 4.753123 23 C 7.360895 5.196005 4.986902 14.384492 4.326827 24 C 2.449015 6.709772 8.678941 5.391733 5.485060 25 C 6.431153 1.323528 1.353623 11.834001 4.039402 26 C 3.734809 7.910124 9.799661 4.832236 6.781906 27 C 2.828075 6.496671 8.632934 4.832436 5.530969 28 C 4.870239 8.772313 10.743661 3.509834 7.876990 29 C 4.212186 7.516932 9.686889 3.509830 6.824584 30 C 5.063535 8.599068 10.694644 2.592084 7.898141 31 C 6.457914 9.733816 11.846761 1.163544 9.214396 32 H 3.327942 4.925373 5.933717 10.930032 2.141516 33 H 2.999984 2.717624 4.209002 9.419768 2.165626 34 H 4.023528 3.298860 3.917513 11.049632 2.202774 35 H 2.764481 5.292403 7.051499 9.268903 2.819164 36 H 4.039534 5.460261 6.747587 11.021676 2.763190 37 H 3.252021 6.374523 7.830226 10.137552 3.497063 38 H 3.752564 1.945067 4.033504 9.616023 1.929756 39 H 5.199207 3.495492 4.751149 11.358109 2.709282 40 H 7.576735 5.867558 5.275032 15.005675 4.724237 41 H 7.518900 5.168297 5.456321 13.820841 4.711611 42 H 6.403658 3.227065 2.154215 12.974408 3.908372 43 H 3.358867 7.255816 8.682850 7.738122 5.766212 44 H 7.142487 2.102567 2.149697 12.021028 4.873411 45 H 4.093913 8.330777 10.071925 5.636192 7.082128 46 H 2.452407 5.729250 7.918514 5.653348 4.739173 47 H 5.837000 9.733494 11.646485 3.491131 8.862300 48 H 4.845970 7.645868 9.865099 3.491061 7.149352 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892238 3.854951 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827318 4.486856 17 C 3.561091 3.635193 1.395888 3.611513 4.890692 18 C 3.665200 4.404559 5.861332 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851218 5.829261 20 C 4.740912 4.791951 2.440275 4.675104 6.152066 21 C 4.803876 2.523854 3.402184 5.991621 5.401272 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074386 5.062535 2.795182 5.183256 6.522172 24 C 4.924596 5.528380 6.982790 5.318043 3.578056 25 C 5.570261 3.465740 4.006571 6.469773 6.135909 26 C 6.154008 6.680769 8.288423 6.583148 4.722124 27 C 5.200801 5.764180 6.971638 5.365753 4.115868 28 C 7.344293 7.807713 9.382835 7.655802 5.970290 29 C 6.562418 7.036390 8.237104 6.632463 5.501383 30 C 7.522429 7.965443 9.363150 7.679886 6.298551 31 C 8.895586 9.288213 10.656936 8.982946 7.708735 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188158 2.618107 34 H 2.745511 1.088790 2.860912 4.219360 3.077386 35 H 2.164019 4.187901 3.522076 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728870 39 H 3.746293 3.881242 2.131195 3.615208 4.907567 40 H 5.161663 5.049980 3.426969 5.635888 6.479565 41 H 5.624140 5.704417 3.426537 5.380062 7.007161 42 H 4.969628 2.862384 3.711716 6.238505 5.568650 43 H 4.949647 5.364374 7.153398 5.830691 3.498193 44 H 6.419479 4.448488 4.798620 7.183238 6.978317 45 H 6.339668 6.867375 8.570081 6.883515 4.849149 46 H 4.547172 5.149641 6.111840 4.615912 3.709167 47 H 8.285593 8.719492 10.374909 8.627789 6.868246 48 H 7.027724 7.464158 8.476830 6.967826 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620638 6.751771 0.000000 19 C 1.385830 2.786141 7.983737 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440329 4.090183 6.840859 4.147671 4.709680 22 C 6.648728 7.243263 1.373378 8.011600 8.523996 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881137 7.709851 1.467735 9.232582 9.085670 25 C 4.603356 4.080341 7.279778 5.198589 4.728391 26 C 9.106829 9.076649 2.508191 10.473588 10.449515 27 C 8.053831 7.461043 2.478592 9.350855 8.835715 28 C 10.293237 10.057260 3.777471 11.649738 11.440153 29 C 9.370153 8.619761 3.758572 10.646905 9.980088 30 C 10.414496 9.856388 4.267150 11.731827 11.230966 31 C 11.754099 11.065239 5.695663 13.054490 12.426880 32 H 2.755099 3.857366 4.315327 3.989274 4.830686 33 H 4.123354 4.468655 3.613368 5.446781 5.718557 34 H 2.909062 4.160998 4.714501 4.188936 5.155748 35 H 4.550458 3.809558 4.075326 5.572126 4.968418 36 H 3.361550 2.986912 5.339840 4.148421 3.837464 37 H 4.552370 4.617141 4.323417 5.521528 5.573071 38 H 3.982395 2.865927 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651743 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348579 4.590951 7.110561 3.981115 5.089843 43 H 7.567560 8.279110 2.219712 8.922201 9.548593 44 H 5.484118 4.605302 7.995038 5.958819 5.139714 45 H 9.245922 9.484267 2.740926 10.618174 10.833797 46 H 7.275081 6.488354 2.666107 8.525885 7.851142 47 H 11.234544 11.094391 4.655270 12.600883 12.476668 48 H 9.697496 8.689229 4.628207 10.915655 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711889 8.835277 0.000000 24 C 7.860941 2.536323 9.745511 0.000000 25 C 2.089868 7.649838 5.229767 8.000735 0.000000 26 C 8.956976 3.029837 11.059243 1.403627 9.169889 27 C 7.984284 3.768232 9.670134 1.403630 7.769453 28 C 10.004180 4.411477 12.148412 2.425153 10.005292 29 C 9.140255 4.951304 10.892678 2.426029 8.734075 30 C 10.089638 5.212502 12.076072 2.799650 9.809736 31 C 11.325066 6.617340 13.335419 4.228189 10.895709 32 H 4.797982 4.233726 4.857406 5.688928 5.924690 33 H 3.247194 3.775439 6.101288 4.632174 3.889984 34 H 2.645731 4.498247 5.139479 5.982724 4.132621 35 H 6.304931 4.871679 5.719026 4.864284 6.452183 36 H 5.961830 5.803172 4.322742 6.375331 6.415581 37 H 6.876244 4.697690 5.948851 5.370245 7.496907 38 H 3.670965 5.579692 5.075818 5.536915 3.128995 39 H 4.553974 7.206636 3.374994 7.310128 4.102667 40 H 4.638234 8.531018 2.164101 9.965677 5.933371 41 H 5.519534 9.390190 2.146743 9.746183 5.203537 42 H 1.080768 6.923096 4.803467 8.248617 3.149764 43 H 7.584812 1.081203 9.808191 2.945844 8.443514 44 H 3.135220 8.478616 5.778378 8.579196 1.081219 45 H 9.135701 2.738506 11.322701 2.164575 9.573089 46 H 7.326423 4.029118 8.748952 2.148171 7.002409 47 H 10.886920 5.076503 13.148642 3.409850 10.947493 48 H 9.442757 5.892875 11.027650 3.411087 8.807806 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134501 8.076438 7.512863 8.386325 33 H 5.732464 4.912526 6.826580 6.151836 7.009440 34 H 7.025631 6.429362 8.245571 7.742280 8.564326 35 H 6.188037 4.660901 7.125909 5.841551 6.979940 36 H 7.661234 6.340423 8.715632 7.574476 8.680463 37 H 6.510340 5.573533 7.606829 6.817793 7.743585 38 H 6.875135 5.164616 7.722433 6.240722 7.449144 39 H 8.704191 6.881851 9.575600 7.946619 9.241725 40 H 11.150189 10.190978 12.375737 11.515076 12.545964 41 H 11.133130 9.364071 12.047981 10.426527 11.729431 42 H 9.280004 8.532298 10.409120 9.746198 10.623619 43 H 2.927460 4.311196 4.259348 5.312275 5.292581 44 H 9.751025 8.197565 10.478147 9.043716 10.156640 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324366 3.300740 0.000000 34 H 9.927308 2.577935 1.778456 0.000000 35 H 8.219176 3.061659 4.289987 4.727911 0.000000 36 H 9.955366 2.501114 4.743219 4.519872 1.775655 37 H 9.049414 2.483799 4.906073 4.855775 1.774296 38 H 8.614392 4.033245 2.566967 3.473979 3.487209 39 H 10.381478 4.310809 4.507700 4.621125 3.491355 40 H 13.895622 4.521080 6.125970 4.662369 6.452085 41 H 12.859535 5.808998 6.569864 6.159165 5.525966 42 H 11.906857 4.727132 3.640900 2.544183 6.712120 43 H 6.626590 5.172265 4.590855 5.263724 5.934403 44 H 11.148303 6.857774 4.779966 5.184239 7.047461 45 H 4.583062 6.842587 5.943769 7.048325 6.647940 46 H 4.597579 5.563230 4.414616 5.917243 3.817484 47 H 2.673750 8.957180 7.721320 9.091396 8.142055 48 H 2.673390 8.041714 6.638680 8.268529 6.066422 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983690 4.822041 0.000000 39 H 3.134738 4.672889 2.394299 0.000000 40 H 4.960375 6.180202 6.006814 4.954214 0.000000 41 H 4.505685 6.274825 4.731283 2.501031 4.303222 42 H 6.195794 7.016218 4.496615 5.224560 4.234958 43 H 6.849168 5.674824 6.556658 8.261318 9.376371 44 H 7.091787 8.242649 3.647721 4.459268 6.724883 45 H 7.970267 6.712425 7.409646 9.223313 11.207303 46 H 5.513758 4.974097 4.243910 5.854393 9.416682 47 H 9.700540 8.515492 8.757877 10.637962 13.290578 48 H 7.821956 7.237286 6.325831 7.910765 11.840356 41 42 43 44 45 41 H 0.000000 42 H 5.989433 0.000000 43 H 10.433081 7.587733 0.000000 44 H 5.408645 4.166922 9.274810 0.000000 45 H 11.589749 9.338254 2.281045 10.236591 0.000000 46 H 8.334829 7.937042 4.777709 7.402001 4.298911 47 H 13.105116 11.247275 4.716001 11.429510 2.459395 48 H 10.352023 10.137758 6.332131 8.997153 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1350313345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0807743828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2805 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2809 2497. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001188 -0.000001772 -0.000001590 2 9 0.000000773 -0.000001201 0.000000907 3 9 -0.000000783 0.000000859 0.000002709 4 8 -0.000000556 0.000000737 0.000000423 5 7 0.000000363 -0.000000745 0.000002463 6 7 0.000000238 -0.000000082 -0.000001385 7 7 -0.000000182 0.000000144 0.000002673 8 7 0.000000456 -0.000000360 0.000003880 9 7 -0.000000827 0.000001270 -0.000003448 10 6 0.000000014 -0.000000112 0.000000747 11 6 0.000000147 -0.000000017 -0.000000581 12 6 0.000000564 -0.000000661 0.000001187 13 6 -0.000000251 0.000000294 0.000000989 14 6 -0.000000373 0.000000439 -0.000001299 15 6 0.000000489 -0.000000678 -0.000000911 16 6 0.000000232 -0.000000432 0.000001628 17 6 -0.000000836 0.000001100 0.000001512 18 6 0.000000300 -0.000000822 -0.000001910 19 6 0.000000158 -0.000000180 0.000001932 20 6 -0.000001080 0.000001321 0.000002046 21 6 0.000000767 -0.000000965 0.000003123 22 6 0.000001234 -0.000001551 -0.000001861 23 6 -0.000000375 0.000000749 0.000002121 24 6 0.000000280 -0.000000271 -0.000002210 25 6 -0.000000583 0.000000335 0.000003945 26 6 0.000000844 -0.000000743 -0.000002831 27 6 -0.000000360 0.000000689 -0.000002144 28 6 0.000000268 -0.000000345 -0.000003273 29 6 -0.000000470 0.000000966 -0.000002075 30 6 -0.000000243 0.000000558 -0.000002936 31 6 -0.000000913 0.000000806 -0.000003014 32 1 0.000000566 -0.000000732 -0.000000579 33 1 0.000000553 -0.000000776 0.000000911 34 1 0.000000916 -0.000001418 0.000001082 35 1 -0.000000719 0.000001107 -0.000001326 36 1 -0.000000588 0.000000846 -0.000000895 37 1 -0.000000229 0.000000366 -0.000002092 38 1 -0.000000606 0.000000864 0.000001325 39 1 -0.000001145 0.000001609 0.000001379 40 1 0.000000452 -0.000000699 0.000002039 41 1 -0.000001487 0.000002006 0.000002294 42 1 0.000000998 -0.000001496 0.000003140 43 1 0.000001598 -0.000002095 -0.000002248 44 1 -0.000000564 0.000000676 0.000004279 45 1 0.000001055 -0.000001473 -0.000003045 46 1 -0.000000650 0.000000956 -0.000001451 47 1 0.000000556 -0.000000749 -0.000003620 48 1 -0.000001192 0.000001676 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004279 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000057 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.36D-11 DEPred=-6.02D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.55628301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25278 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2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00622 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01309 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96805 0.00000 0.00000 0.00004 0.00004 -2.96800 D90 0.17557 0.00000 0.00000 0.00004 0.00004 0.17561 D91 0.18805 0.00000 0.00000 0.00005 0.00005 0.18810 D92 -2.95152 0.00000 0.00000 0.00005 0.00005 -2.95147 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.694581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632395 2.627214 2 9 0 -3.562713 -1.019387 1.751031 3 9 0 -6.953514 -0.906452 -1.481375 4 8 0 -0.769920 0.276114 -1.203131 5 7 0 -2.139441 1.986224 0.764304 6 7 0 1.556493 -1.068168 0.257567 7 7 0 -1.855710 2.696806 -0.348956 8 7 0 -3.726993 3.486223 0.631605 9 7 0 8.614116 0.926886 -1.746292 10 6 0 -1.497959 -0.215968 -0.101471 11 6 0 -0.872974 -1.582257 0.305327 12 6 0 -1.382465 0.793790 1.068536 13 6 0 -2.971775 -0.418666 -0.466350 14 6 0 -0.802248 -2.536030 -0.888548 15 6 0 0.489478 -1.405541 0.914392 16 6 0 -3.934363 -0.804110 0.467467 17 6 0 -3.417758 -0.207627 -1.772131 18 6 0 2.656129 -0.963925 1.077844 19 6 0 -5.274466 -0.974709 0.158362 20 6 0 -4.752266 -0.367606 -2.134339 21 6 0 -3.261619 2.458908 1.325452 22 6 0 2.412123 -1.233203 2.402275 23 6 0 -5.660254 -0.748760 -1.156396 24 6 0 3.943306 -0.572075 0.491433 25 6 0 -2.836565 3.584770 -0.383147 26 6 0 5.139765 -0.644762 1.221756 27 6 0 3.983320 -0.109698 -0.833250 28 6 0 6.342740 -0.258780 0.652454 29 6 0 5.180898 0.277442 -1.414426 30 6 0 6.368255 0.205845 -0.671534 31 6 0 7.606028 0.603065 -1.263867 32 1 0 -1.530805 -2.008697 1.069481 33 1 0 -0.332050 1.063922 1.199481 34 1 0 -1.766357 0.383442 2.001116 35 1 0 -0.133948 -2.135076 -1.652020 36 1 0 -1.794048 -2.674806 -1.326889 37 1 0 -0.424300 -3.510987 -0.570035 38 1 0 -0.985776 1.225700 -1.277576 39 1 0 -2.686401 0.084256 -2.517598 40 1 0 -5.988679 -1.270771 0.917964 41 1 0 -5.088648 -0.201827 -3.152051 42 1 0 -3.687815 2.036058 2.224126 43 1 0 3.095439 -1.208828 3.239823 44 1 0 -2.900904 4.328219 -1.165566 45 1 0 5.137315 -1.016759 2.241284 46 1 0 3.057947 -0.056516 -1.396683 47 1 0 7.264293 -0.319349 1.222356 48 1 0 5.204629 0.636883 -2.438241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545428 4.266742 6.301802 0.000000 5 N 4.998354 3.468866 6.048632 2.944633 0.000000 6 N 2.562168 5.332831 8.687363 3.058256 4.821412 7 N 5.869608 4.597162 6.344560 2.787167 1.350844 8 N 7.094668 4.645496 5.845573 4.734484 2.188134 9 N 9.345172 12.817738 15.677449 9.422243 11.093434 10 C 3.815715 2.887985 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373538 2.395748 3.814270 12 C 3.593723 2.916658 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952747 4.109471 6.391013 2.829870 4.997078 15 C 1.749150 4.155639 7.834980 2.982943 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233385 3.618375 3.615863 2.751147 3.588952 18 C 2.536710 6.255418 9.944755 4.298647 5.639076 19 C 6.554955 2.338522 2.347892 4.869205 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557357 21 C 5.884161 3.517146 5.730097 4.167360 1.340747 22 C 1.712500 6.014026 10.144193 5.040079 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079909 6.604480 25 C 7.016495 5.126429 6.190835 3.986301 2.087577 26 C 4.702662 8.726604 12.394466 6.453873 7.753592 27 C 4.966883 8.027992 10.984954 4.783195 6.665829 28 C 6.077045 9.995168 13.481953 7.370159 8.774961 29 C 6.285575 9.388963 12.192212 5.954569 7.826504 30 C 6.759459 10.295346 13.392631 7.158287 8.809782 31 C 8.183989 11.681727 14.639201 8.382547 10.049914 32 H 2.797386 2.360486 6.093240 3.311205 4.052526 33 H 3.241239 3.883500 7.410340 2.566109 2.075254 34 H 3.293705 2.292895 6.379511 3.357322 2.058593 35 H 4.400837 4.958018 6.931458 2.533732 5.181287 36 H 4.822369 3.916909 5.456283 3.126033 5.120311 37 H 3.893451 4.630881 7.088355 3.855178 5.911134 38 H 5.145000 4.566561 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331851 3.832432 40 H 6.973148 2.577305 2.611601 5.841861 5.044627 41 H 8.347288 5.199720 2.601035 4.762155 5.368727 42 H 5.781126 3.094384 5.749251 4.832970 2.128620 43 H 2.449357 6.825202 11.106871 6.073376 6.613661 44 H 7.958103 6.127105 6.627606 4.578434 3.128764 45 H 4.435177 8.713831 12.651422 6.959235 8.009404 46 H 4.893489 7.393806 10.047831 3.847164 5.987945 47 H 6.780615 10.862486 14.484504 8.413450 9.693074 48 H 7.109492 9.856953 12.293003 6.111538 8.124801 6 7 8 9 10 6 N 0.000000 7 N 5.117228 0.000000 8 N 6.985528 2.255300 0.000000 9 N 7.603008 10.709921 12.826050 0.000000 10 C 3.191368 2.945078 4.383174 10.308521 0.000000 11 C 2.483722 4.438945 5.825923 10.025458 1.556547 12 C 3.572399 2.419652 3.596792 10.386174 1.549796 13 C 4.631535 3.311427 4.126018 11.733782 1.531782 14 C 3.005304 5.365027 6.865314 10.069529 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501207 4.152560 4.298477 12.859292 2.570149 17 C 5.440898 3.591817 4.417929 12.085271 2.544956 18 C 1.375835 5.982759 7.794049 6.859192 4.382542 19 C 6.832318 5.042349 4.745371 14.146960 3.860726 20 C 6.783247 4.579110 4.853208 13.434525 3.840060 21 C 6.065876 2.199277 1.324150 12.361868 3.507359 22 C 2.314976 6.420953 7.943362 7.767967 4.753131 23 C 7.360893 5.196002 4.986936 14.384484 4.326827 24 C 2.449016 6.709726 8.678877 5.391731 5.485044 25 C 6.431120 1.323528 1.353622 11.833876 4.039408 26 C 3.734806 7.910113 9.799628 4.832235 6.781901 27 C 2.828080 6.496559 8.632808 4.832434 5.530932 28 C 4.870237 8.772280 10.743603 3.509834 7.876978 29 C 4.212190 7.516808 9.686746 3.509828 6.824547 30 C 5.063536 8.598985 10.694535 2.592083 7.898115 31 C 6.457914 9.733719 11.846635 1.163544 9.214367 32 H 3.327944 4.925372 5.933728 10.930034 2.141515 33 H 2.999934 2.717628 4.208997 9.419673 2.165626 34 H 4.023489 3.298860 3.917513 11.049553 2.202772 35 H 2.764490 5.292402 7.051519 9.268933 2.819167 36 H 4.039543 5.460254 6.747611 11.021704 2.763187 37 H 3.252050 6.374520 7.830241 10.137616 3.497063 38 H 3.752549 1.945064 4.033510 9.615972 1.929756 39 H 5.199209 3.495493 4.751178 11.358108 2.709280 40 H 7.576727 5.867554 5.275057 15.005651 4.724238 41 H 7.518905 5.168297 5.456360 13.820849 4.711612 42 H 6.403619 3.227065 2.154214 12.974282 3.908387 43 H 3.358867 7.255838 8.682850 7.738114 5.766222 44 H 7.142456 2.102567 2.149697 12.020898 4.873416 45 H 4.093906 8.330805 10.071935 5.636192 7.082134 46 H 2.452417 5.729095 7.918355 5.653346 4.739122 47 H 5.836997 9.733481 11.646447 3.491131 8.862294 48 H 4.845976 7.645704 9.864916 3.491059 7.149304 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060773 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827332 4.486851 17 C 3.561091 3.635195 1.395888 3.611520 4.890695 18 C 3.665199 4.404531 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851235 5.829258 20 C 4.740913 4.791952 2.440275 4.675115 6.152069 21 C 4.803884 2.523855 3.402205 5.991637 5.401266 22 C 3.912913 4.504049 6.154579 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183271 6.522172 24 C 4.924596 5.528334 6.982780 5.318058 3.578056 25 C 5.570265 3.465741 4.006583 6.469781 6.135909 26 C 6.154004 6.680748 8.288420 6.583145 4.722121 27 C 5.200805 5.764090 6.971616 5.365799 4.115871 28 C 7.344291 7.807677 9.382828 7.655808 5.970288 29 C 6.562423 7.036296 8.237081 6.632511 5.501386 30 C 7.522430 7.965374 9.363134 7.679914 6.298551 31 C 8.895587 9.288137 10.656917 8.982977 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188151 2.618097 34 H 2.745507 1.088790 2.860909 4.219359 3.077373 35 H 2.164018 4.187897 3.522093 1.090998 2.739955 36 H 2.169371 4.235401 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746290 3.881243 2.131194 3.615209 4.907572 40 H 5.161665 5.049979 3.426969 5.635906 6.479560 41 H 5.624141 5.704419 3.426538 5.380072 7.007166 42 H 4.969640 2.862386 3.711744 6.238528 5.568643 43 H 4.949648 5.364382 7.153402 5.830684 3.498193 44 H 6.419482 4.448489 4.798629 7.183245 6.978317 45 H 6.339660 6.867384 8.570084 6.883490 4.849142 46 H 4.547181 5.149523 6.111810 4.615982 3.709173 47 H 8.285589 8.719470 10.374906 8.627785 6.868243 48 H 7.027731 7.464042 8.476800 6.967890 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440351 4.090209 6.840822 4.147696 4.709709 22 C 6.648721 7.243272 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613963 1.388696 1.387837 24 C 7.881122 7.709851 1.467735 9.232571 9.085673 25 C 4.603365 4.080359 7.279754 5.198600 4.728409 26 C 9.106819 9.076654 2.508191 10.473580 10.449520 27 C 8.053805 7.461035 2.478592 9.350836 8.835712 28 C 10.293223 10.057263 3.777470 11.649727 11.440158 29 C 9.370126 8.619752 3.758572 10.646886 9.980086 30 C 10.414474 9.856385 4.267149 11.731810 11.230967 31 C 11.754075 11.065234 5.695662 13.054471 12.426880 32 H 2.755094 3.857357 4.315326 3.989269 4.830678 33 H 4.123354 4.468658 3.613334 5.446780 5.718560 34 H 2.909057 4.160995 4.714469 4.188931 5.155746 35 H 4.550478 3.809579 4.075327 5.572150 4.968445 36 H 3.361572 2.986913 5.339844 4.148446 3.837473 37 H 4.552377 4.617144 4.323433 5.521538 5.573077 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348611 4.590982 7.110520 3.981151 5.089879 43 H 7.567554 8.279119 2.219712 8.922192 9.548599 44 H 5.484125 4.605318 7.995017 5.958827 5.139731 45 H 9.245918 9.484275 2.740924 10.618169 10.833803 46 H 7.275050 6.488340 2.666108 8.525863 7.851136 47 H 11.234534 11.094397 4.655269 12.600875 12.476675 48 H 9.697463 8.689216 4.628207 10.915632 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711916 8.835276 0.000000 24 C 7.860877 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229781 8.000682 0.000000 26 C 8.956941 3.029839 11.059242 1.403628 9.169869 27 C 7.984164 3.768229 9.670126 1.403630 7.769332 28 C 10.004123 4.411476 12.148410 2.425153 10.005248 29 C 9.140122 4.951300 10.892669 2.426028 8.733938 30 C 10.089535 5.212499 12.076066 2.799648 9.809639 31 C 11.324949 6.617335 13.335412 4.228187 10.895595 32 H 4.797993 4.233723 4.857398 5.688929 5.924695 33 H 3.247188 3.775445 6.101289 4.632115 3.889985 34 H 2.645731 4.498240 5.139475 5.982675 4.132621 35 H 6.304947 4.871669 5.719053 4.864294 6.452194 36 H 5.961854 5.803168 4.322761 6.375343 6.415589 37 H 6.876257 4.697683 5.948860 5.370279 7.496914 38 H 3.670970 5.579716 5.075816 5.536898 3.128999 39 H 4.553997 7.206650 3.374994 7.310133 4.102686 40 H 4.638255 8.531006 2.164101 9.965662 5.933379 41 H 5.519563 9.390199 2.146743 9.746191 5.203558 42 H 1.080768 6.923081 4.803505 8.248551 3.149763 43 H 7.584807 1.081203 9.808188 2.945841 8.443528 44 H 3.135220 8.478629 5.778391 8.579145 1.081218 45 H 9.135705 2.738510 11.322700 2.164574 9.573112 46 H 7.326274 4.029114 8.748940 2.148172 7.002249 47 H 10.886880 5.076504 13.148641 3.409850 10.947471 48 H 9.442591 5.892870 11.027639 3.411086 8.807625 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732440 4.912413 6.826537 6.151720 7.009357 34 H 7.025605 6.429277 8.245532 7.742191 8.564258 35 H 6.188027 4.660948 7.125908 5.841599 6.979965 36 H 7.661230 6.340461 8.715635 7.574517 8.680486 37 H 6.510344 5.573613 7.606849 6.817876 7.743639 38 H 6.875140 5.164555 7.722425 6.240657 7.449105 39 H 8.704201 6.881847 9.575609 7.946616 9.241727 40 H 11.150177 10.190957 12.375723 11.515054 12.545944 41 H 11.133140 9.364076 12.047992 10.426534 11.729440 42 H 9.279963 8.532182 10.409057 9.746069 10.623515 43 H 2.927462 4.311188 4.259346 5.312266 5.292574 44 H 9.751010 8.197444 10.478106 9.043575 10.156541 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324275 3.300743 0.000000 34 H 9.927233 2.577937 1.778457 0.000000 35 H 8.219203 3.061658 4.289976 4.727906 0.000000 36 H 9.955392 2.501117 4.743213 4.519875 1.775655 37 H 9.049474 2.483796 4.906067 4.855771 1.774296 38 H 8.614346 4.033244 2.566971 3.473979 3.487210 39 H 10.381478 4.310800 4.507703 4.621123 3.491371 40 H 13.895600 4.521076 6.125969 4.662364 6.452109 41 H 12.859544 5.808990 6.569868 6.159163 5.525993 42 H 11.906740 4.727149 3.640893 2.544184 6.712141 43 H 6.626582 5.172263 4.590868 5.263723 5.934391 44 H 11.148186 6.857777 4.779967 5.184239 7.047472 45 H 4.583062 6.842579 5.943782 7.048328 6.647907 46 H 4.597578 5.563239 4.414468 5.917137 3.817565 47 H 2.673750 8.957177 7.721295 9.091370 8.142043 48 H 2.673389 8.041722 6.638540 8.268421 6.066491 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822040 0.000000 39 H 3.134726 4.672888 2.394300 0.000000 40 H 4.960404 6.180213 6.006813 4.954214 0.000000 41 H 4.505689 6.274830 4.731283 2.501032 4.303223 42 H 6.195829 7.016237 4.496622 5.224587 4.234992 43 H 6.849163 5.674814 6.556686 8.261334 9.376357 44 H 7.091792 8.242656 3.647723 4.459285 6.724889 45 H 7.970243 6.712395 7.409672 9.223325 11.207294 46 H 5.513817 4.974210 4.243814 5.854383 9.416658 47 H 9.700535 8.515496 8.757881 10.637973 13.290565 48 H 7.822012 7.237394 6.325739 7.910756 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989469 0.000000 43 H 10.433090 7.587718 0.000000 44 H 5.408665 4.166922 9.274829 0.000000 45 H 11.589758 9.338249 2.281058 10.236619 0.000000 46 H 8.334833 7.936902 4.777699 7.401839 4.298912 47 H 13.105128 11.247228 4.716003 11.429492 2.459396 48 H 10.352029 10.137600 6.332120 8.996963 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356093298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813524619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3519. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3175 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3519. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3330 1579. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001385 -0.000001692 -0.000001201 2 9 0.000000955 -0.000001225 0.000001155 3 9 -0.000000540 0.000000907 0.000002739 4 8 -0.000000626 0.000000808 0.000000786 5 7 0.000000376 -0.000000380 0.000002301 6 7 -0.000000054 -0.000000299 -0.000001473 7 7 -0.000000180 0.000000263 0.000002657 8 7 0.000000138 -0.000000660 0.000004285 9 7 -0.000000756 0.000001248 -0.000003449 10 6 -0.000000046 0.000000236 0.000000354 11 6 0.000000267 -0.000000527 -0.000000558 12 6 0.000000393 -0.000000861 0.000001212 13 6 -0.000000141 0.000000207 0.000001444 14 6 -0.000000382 0.000000760 -0.000001236 15 6 0.000000426 -0.000000519 -0.000001474 16 6 0.000000291 -0.000000297 0.000001077 17 6 -0.000000850 0.000001133 0.000001466 18 6 0.000000826 -0.000000524 -0.000001773 19 6 0.000000016 -0.000000190 0.000001805 20 6 -0.000000860 0.000001370 0.000002011 21 6 0.000000307 -0.000000772 0.000003265 22 6 0.000001075 -0.000001614 -0.000002010 23 6 -0.000000767 0.000000586 0.000002323 24 6 0.000000150 -0.000000318 -0.000002245 25 6 0.000000122 0.000000085 0.000003582 26 6 0.000000397 -0.000000782 -0.000002797 27 6 -0.000000371 0.000000489 -0.000001719 28 6 0.000000456 -0.000000292 -0.000003257 29 6 -0.000000694 0.000001024 -0.000002362 30 6 -0.000000305 0.000000467 -0.000002739 31 6 -0.000000555 0.000000945 -0.000003222 32 1 0.000000498 -0.000000756 -0.000000591 33 1 0.000000589 -0.000000855 0.000000855 34 1 0.000001008 -0.000001280 0.000001172 35 1 -0.000000784 0.000001032 -0.000001316 36 1 -0.000000597 0.000000835 -0.000000906 37 1 -0.000000199 0.000000332 -0.000002097 38 1 -0.000000606 0.000000763 0.000001287 39 1 -0.000001222 0.000001630 0.000001314 40 1 0.000000466 -0.000000692 0.000001997 41 1 -0.000001465 0.000002007 0.000002326 42 1 0.000001103 -0.000001619 0.000003119 43 1 0.000001513 -0.000002161 -0.000002211 44 1 -0.000000617 0.000000746 0.000004265 45 1 0.000001098 -0.000001408 -0.000003100 46 1 -0.000000692 0.000000938 -0.000001455 47 1 0.000000579 -0.000000725 -0.000003635 48 1 -0.000001127 0.000001638 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004285 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000060 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 3.18D-12 DEPred=-2.69D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.67230239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Quartic linear search produced a step of -0.55031. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 0.00000 2.61973 R46 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 -0.00000 0.00000 2.69955 A1 1.56210 0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85972 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.062552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632360 2.627219 2 9 0 -3.562720 -1.019404 1.751022 3 9 0 -6.953502 -0.906465 -1.481403 4 8 0 -0.769918 0.276142 -1.203111 5 7 0 -2.139464 1.986225 0.764330 6 7 0 1.556499 -1.068162 0.257566 7 7 0 -1.855729 2.696821 -0.348921 8 7 0 -3.727037 3.486201 0.631622 9 7 0 8.614135 0.926823 -1.746317 10 6 0 -1.497961 -0.215954 -0.101460 11 6 0 -0.872968 -1.582244 0.305328 12 6 0 -1.382481 0.793795 1.068556 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802239 -2.536008 -0.888554 15 6 0 0.489483 -1.405524 0.914393 16 6 0 -3.934364 -0.804118 0.467457 17 6 0 -3.417749 -0.207610 -1.772132 18 6 0 2.656135 -0.963912 1.077844 19 6 0 -5.274463 -0.974724 0.158343 20 6 0 -4.752254 -0.367596 -2.134349 21 6 0 -3.261658 2.458887 1.325466 22 6 0 2.412126 -1.233174 2.402278 23 6 0 -5.660245 -0.748766 -1.156416 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836597 3.584770 -0.383117 26 6 0 5.139769 -0.644730 1.221762 27 6 0 3.983336 -0.109744 -0.833269 28 6 0 6.342745 -0.258764 0.652455 29 6 0 5.180916 0.277380 -1.414451 30 6 0 6.368268 0.205814 -0.671549 31 6 0 7.606044 0.603017 -1.263888 32 1 0 -1.530798 -2.008693 1.069480 33 1 0 -0.332068 1.063934 1.199507 34 1 0 -1.766373 0.383437 2.001132 35 1 0 -0.133945 -2.135043 -1.652025 36 1 0 -1.794040 -2.674789 -1.326892 37 1 0 -0.424282 -3.510964 -0.570049 38 1 0 -0.985780 1.225727 -1.277550 39 1 0 -2.686390 0.084284 -2.517593 40 1 0 -5.988679 -1.270799 0.917938 41 1 0 -5.088631 -0.201810 -3.152062 42 1 0 -3.687859 2.036020 2.224130 43 1 0 3.095440 -1.208794 3.239826 44 1 0 -2.900936 4.328226 -1.165529 45 1 0 5.137313 -1.016689 2.241305 46 1 0 3.057966 -0.056585 -1.396710 47 1 0 7.264295 -0.319308 1.222366 48 1 0 5.204653 0.636785 -2.438279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545412 4.266741 6.301802 0.000000 5 N 4.998336 3.468864 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058259 4.821435 7 N 5.869586 4.597162 6.344562 2.787169 1.350844 8 N 7.094652 4.645485 5.845551 4.734477 2.188134 9 N 9.345174 12.817759 15.677449 9.422256 11.093492 10 C 3.815704 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593706 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391003 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255430 9.944756 4.298643 5.639093 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557354 21 C 5.884147 3.517135 5.730080 4.167355 1.340747 22 C 1.712500 6.014034 10.144195 5.040066 5.810712 23 C 7.506175 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624120 11.079010 5.079910 6.604511 25 C 7.016475 5.126424 6.190826 3.986298 2.087577 26 C 4.702662 8.726614 12.394466 6.453868 7.753606 27 C 4.966885 8.028013 10.984956 4.783211 6.665890 28 C 6.077045 9.995182 13.481953 7.370158 8.774986 29 C 6.285577 9.388985 12.192213 5.954586 7.826570 30 C 6.759460 10.295364 13.392631 7.158296 8.809831 31 C 8.183991 11.681747 14.639201 8.382558 10.049968 32 H 2.797389 2.360487 6.093244 3.311205 4.052525 33 H 3.241217 3.883500 7.410339 2.566106 2.075254 34 H 3.293692 2.292897 6.379514 3.357321 2.058593 35 H 4.400847 4.958011 6.931440 2.533732 5.181286 36 H 4.822376 3.916897 5.456271 3.126042 5.120310 37 H 3.893468 4.630878 7.088349 3.855179 5.911134 38 H 5.144981 4.566560 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832430 40 H 6.973154 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781116 3.094367 5.749227 4.832963 2.128620 43 H 2.449356 6.825210 11.106874 6.073361 6.613657 44 H 7.958082 6.127101 6.627598 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959224 8.009397 46 H 4.893490 7.393829 10.047833 3.847191 5.988025 47 H 6.780615 10.862497 14.484504 8.413446 9.693088 48 H 7.109494 9.856978 12.293004 6.111563 8.124884 6 7 8 9 10 6 N 0.000000 7 N 5.117247 0.000000 8 N 6.985549 2.255300 0.000000 9 N 7.603008 10.709979 12.826127 0.000000 10 C 3.191376 2.945079 4.383166 10.308538 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572421 2.419651 3.596792 10.386218 1.549796 13 C 4.631539 3.311428 4.126003 11.733793 1.531782 14 C 3.005296 5.365029 6.865302 10.069510 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152562 4.298462 12.859306 2.570149 17 C 5.440898 3.591818 4.417910 12.085274 2.544956 18 C 1.375836 5.982770 7.794069 6.859193 4.382546 19 C 6.832322 5.042351 4.745353 14.146970 3.860726 20 C 6.783245 4.579111 4.853186 13.434524 3.840059 21 C 6.065898 2.199277 1.324150 12.361938 3.507353 22 C 2.314976 6.420945 7.943365 7.767969 4.753127 23 C 7.360894 5.196004 4.986914 14.384488 4.326827 24 C 2.449016 6.709751 8.678914 5.391732 5.485053 25 C 6.431139 1.323528 1.353623 11.833945 4.039404 26 C 3.734808 7.910120 9.799648 4.832235 6.781904 27 C 2.828078 6.496620 8.632877 4.832435 5.530952 28 C 4.870238 8.772298 10.743636 3.509834 7.876985 29 C 4.212188 7.516876 9.686825 3.509829 6.824567 30 C 5.063535 8.599031 10.694596 2.592083 7.898129 31 C 6.457914 9.733772 11.846706 1.163544 9.214383 32 H 3.327943 4.925373 5.933721 10.930033 2.141516 33 H 2.999962 2.717625 4.209000 9.419725 2.165626 34 H 4.023511 3.298860 3.917513 11.049596 2.202773 35 H 2.764485 5.292403 7.051506 9.268917 2.819165 36 H 4.039538 5.460258 6.747596 11.021689 2.763189 37 H 3.252033 6.374522 7.830231 10.137580 3.497063 38 H 3.752557 1.945066 4.033506 9.615999 1.929756 39 H 5.199207 3.495494 4.751161 11.358107 2.709281 40 H 7.576732 5.867556 5.275040 15.005664 4.724238 41 H 7.518902 5.168298 5.456337 13.820843 4.711611 42 H 6.403641 3.227065 2.154215 12.974352 3.908378 43 H 3.358867 7.255826 8.682851 7.738118 5.766217 44 H 7.142474 2.102567 2.149697 12.020970 4.873413 45 H 4.093910 8.330790 10.071932 5.636192 7.082131 46 H 2.452411 5.729180 7.918442 5.653347 4.739149 47 H 5.836998 9.733489 11.646470 3.491131 8.862297 48 H 4.845973 7.645793 9.865016 3.491060 7.149330 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486854 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404547 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523855 3.402192 5.991627 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528360 6.982786 5.318049 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154006 6.680761 8.288422 6.583146 4.722123 27 C 5.200803 5.764140 6.971628 5.365774 4.115869 28 C 7.344292 7.807697 9.382832 7.655805 5.970289 29 C 6.562420 7.036347 8.237093 6.632485 5.501384 30 C 7.522429 7.965412 9.363142 7.679899 6.298551 31 C 8.895586 9.288179 10.656927 8.982960 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745509 1.088790 2.860911 4.219360 3.077380 35 H 2.164019 4.187899 3.522082 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746291 3.881243 2.131195 3.615207 4.907568 40 H 5.161665 5.049980 3.426969 5.635897 6.479563 41 H 5.624140 5.704418 3.426537 5.380065 7.007163 42 H 4.969632 2.862385 3.711727 6.238513 5.568647 43 H 4.949647 5.364378 7.153400 5.830688 3.498193 44 H 6.419480 4.448488 4.798623 7.183240 6.978317 45 H 6.339664 6.867380 8.570082 6.883504 4.849146 46 H 4.547176 5.149587 6.111826 4.615944 3.709170 47 H 8.285591 8.719483 10.374908 8.627786 6.868245 48 H 7.027727 7.464106 8.476816 6.967855 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751772 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440336 4.090193 6.840844 4.147679 4.709692 22 C 6.648725 7.243267 1.373378 8.011597 8.523998 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881131 7.709850 1.467735 9.232577 9.085671 25 C 4.603359 4.080349 7.279768 5.198593 4.728399 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053819 7.461039 2.478592 9.350846 8.835713 28 C 10.293231 10.057261 3.777471 11.649733 11.440154 29 C 9.370141 8.619756 3.758572 10.646896 9.980086 30 C 10.414486 9.856386 4.267150 11.731819 11.230966 31 C 11.754088 11.065236 5.695662 13.054481 12.426879 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613353 5.446781 5.718559 34 H 2.909060 4.160997 4.714487 4.188935 5.155748 35 H 4.550467 3.809566 4.075327 5.572136 4.968428 36 H 3.361559 2.986912 5.339842 4.148432 3.837467 37 H 4.552374 4.617142 4.323424 5.521533 5.573073 38 H 3.982395 2.865928 4.858594 5.029571 4.178410 39 H 3.355178 1.084344 6.524451 3.870433 2.149155 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857443 3.404513 1.084608 42 H 3.348590 4.590963 7.110544 3.981127 5.089857 43 H 7.567558 8.279114 2.219712 8.922198 9.548595 44 H 5.484120 4.605309 7.995029 5.958821 5.139721 45 H 9.245921 9.484270 2.740925 10.618172 10.833799 46 H 7.275067 6.488346 2.666107 8.525875 7.851138 47 H 11.234540 11.094393 4.655269 12.600880 12.476671 48 H 9.697480 8.689222 4.628207 10.915644 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711899 8.835277 0.000000 24 C 7.860914 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229772 8.000711 0.000000 26 C 8.956962 3.029838 11.059243 1.403628 9.169881 27 C 7.984230 3.768230 9.670130 1.403630 7.769398 28 C 10.004156 4.411477 12.148411 2.425153 10.005273 29 C 9.140196 4.951302 10.892673 2.426029 8.734014 30 C 10.089593 5.212500 12.076069 2.799649 9.809693 31 C 11.325015 6.617337 13.335415 4.228188 10.895658 32 H 4.797986 4.233725 4.857403 5.688929 5.924692 33 H 3.247192 3.775442 6.101288 4.632148 3.889984 34 H 2.645731 4.498244 5.139478 5.982702 4.132621 35 H 6.304937 4.871675 5.719037 4.864289 6.452187 36 H 5.961839 5.803170 4.322750 6.375337 6.415584 37 H 6.876249 4.697686 5.948855 5.370260 7.496910 38 H 3.670967 5.579703 5.075817 5.536907 3.128997 39 H 4.553984 7.206642 3.374994 7.310129 4.102676 40 H 4.638240 8.531014 2.164101 9.965671 5.933373 41 H 5.519546 9.390194 2.146743 9.746186 5.203546 42 H 1.080768 6.923091 4.803481 8.248589 3.149764 43 H 7.584811 1.081203 9.808190 2.945842 8.443521 44 H 3.135220 8.478622 5.778383 8.579173 1.081218 45 H 9.135705 2.738508 11.322701 2.164574 9.573101 46 H 7.326356 4.029116 8.748946 2.148171 7.002336 47 H 10.886904 5.076503 13.148641 3.409850 10.947485 48 H 9.442682 5.892872 11.027644 3.411086 8.807724 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512865 8.386326 33 H 5.732454 4.912475 6.826561 6.151784 7.009403 34 H 7.025620 6.429324 8.245553 7.742240 8.564295 35 H 6.188033 4.660923 7.125909 5.841573 6.979951 36 H 7.661232 6.340440 8.715633 7.574495 8.680473 37 H 6.510341 5.573569 7.606837 6.817830 7.743608 38 H 6.875137 5.164588 7.722429 6.240692 7.449126 39 H 8.704195 6.881848 9.575603 7.946617 9.241725 40 H 11.150184 10.190969 12.375731 11.515066 12.545955 41 H 11.133134 9.364072 12.047985 10.426529 11.729434 42 H 9.279988 8.532246 10.409094 9.746141 10.623573 43 H 2.927461 4.311192 4.259347 5.312271 5.292577 44 H 9.751020 8.197510 10.478129 9.043652 10.156596 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324325 3.300742 0.000000 34 H 9.927274 2.577936 1.778457 0.000000 35 H 8.219188 3.061658 4.289982 4.727909 0.000000 36 H 9.955378 2.501115 4.743216 4.519873 1.775655 37 H 9.049441 2.483798 4.906070 4.855774 1.774296 38 H 8.614371 4.033245 2.566968 3.473979 3.487209 39 H 10.381477 4.310805 4.507702 4.621125 3.491360 40 H 13.895612 4.521079 6.125969 4.662368 6.452096 41 H 12.859538 5.808994 6.569866 6.159165 5.525976 42 H 11.906806 4.727138 3.640898 2.544184 6.712128 43 H 6.626586 5.172264 4.590862 5.263724 5.934398 44 H 11.148250 6.857775 4.779966 5.184239 7.047465 45 H 4.583062 6.842584 5.943776 7.048327 6.647925 46 H 4.597579 5.563234 4.414549 5.917195 3.817521 47 H 2.673750 8.957178 7.721309 9.091385 8.142050 48 H 2.673390 8.041718 6.638616 8.268479 6.066453 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134732 4.672887 2.394300 0.000000 40 H 4.960388 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195808 7.016225 4.496618 5.224571 4.234969 43 H 6.849165 5.674819 6.556671 8.261325 9.376365 44 H 7.091789 8.242652 3.647722 4.459276 6.724884 45 H 7.970256 6.712410 7.409658 9.223318 11.207300 46 H 5.513785 4.974148 4.243866 5.854387 9.416671 47 H 9.700537 8.515493 8.757879 10.637966 13.290572 48 H 7.821982 7.237334 6.325788 7.910759 11.840344 41 42 43 44 45 41 H 0.000000 42 H 5.989447 0.000000 43 H 10.433085 7.587728 0.000000 44 H 5.408654 4.166922 9.274819 0.000000 45 H 11.589752 9.338255 2.281051 10.236605 0.000000 46 H 8.334830 7.936979 4.777704 7.401927 4.298911 47 H 13.105121 11.247257 4.716002 11.429503 2.459395 48 H 10.352025 10.137687 6.332126 8.997066 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353578448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811009220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3182 2892. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2816 2525. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001274 -0.000001763 -0.000001409 2 9 0.000000856 -0.000001215 0.000001024 3 9 -0.000000677 0.000000881 0.000002724 4 8 -0.000000577 0.000000795 0.000000586 5 7 0.000000346 -0.000000524 0.000002287 6 7 0.000000180 -0.000000141 -0.000001414 7 7 -0.000000213 0.000000185 0.000002709 8 7 0.000000248 -0.000000442 0.000004117 9 7 -0.000000803 0.000001267 -0.000003447 10 6 -0.000000025 0.000000048 0.000000566 11 6 0.000000172 -0.000000224 -0.000000595 12 6 0.000000497 -0.000000731 0.000001206 13 6 -0.000000216 0.000000256 0.000001164 14 6 -0.000000377 0.000000557 -0.000001270 15 6 0.000000449 -0.000000624 -0.000001125 16 6 0.000000254 -0.000000377 0.000001377 17 6 -0.000000827 0.000001111 0.000001506 18 6 0.000000552 -0.000000707 -0.000001879 19 6 0.000000095 -0.000000182 0.000001881 20 6 -0.000000982 0.000001341 0.000002036 21 6 0.000000618 -0.000000957 0.000003244 22 6 0.000001162 -0.000001552 -0.000001955 23 6 -0.000000541 0.000000680 0.000002201 24 6 0.000000248 -0.000000288 -0.000002216 25 6 -0.000000169 0.000000156 0.000003720 26 6 0.000000567 -0.000000779 -0.000002845 27 6 -0.000000389 0.000000591 -0.000001892 28 6 0.000000316 -0.000000375 -0.000003141 29 6 -0.000000680 0.000000994 -0.000002245 30 6 -0.000000278 0.000000521 -0.000002866 31 6 -0.000000633 0.000000900 -0.000003158 32 1 0.000000533 -0.000000740 -0.000000578 33 1 0.000000565 -0.000000815 0.000000893 34 1 0.000000950 -0.000001368 0.000001128 35 1 -0.000000743 0.000001076 -0.000001322 36 1 -0.000000586 0.000000844 -0.000000895 37 1 -0.000000218 0.000000355 -0.000002095 38 1 -0.000000606 0.000000802 0.000001307 39 1 -0.000001188 0.000001615 0.000001360 40 1 0.000000457 -0.000000695 0.000002022 41 1 -0.000001478 0.000002006 0.000002308 42 1 0.000001035 -0.000001537 0.000003130 43 1 0.000001552 -0.000002121 -0.000002238 44 1 -0.000000600 0.000000729 0.000004264 45 1 0.000001086 -0.000001440 -0.000003086 46 1 -0.000000648 0.000000952 -0.000001455 47 1 0.000000595 -0.000000740 -0.000003621 48 1 -0.000001154 0.000001672 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000014 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -3.73D-11 DEPred=-2.06D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.48564330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96803 0.00000 0.00000 0.00002 0.00002 -2.96800 D90 0.17559 0.00000 0.00000 0.00002 0.00002 0.17561 D91 0.18808 0.00000 0.00000 0.00002 0.00002 0.18810 D92 -2.95150 0.00000 0.00000 0.00002 0.00002 -2.95147 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.641592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632382 2.627217 2 9 0 -3.562715 -1.019390 1.751029 3 9 0 -6.953510 -0.906458 -1.481383 4 8 0 -0.769920 0.276123 -1.203125 5 7 0 -2.139448 1.986225 0.764312 6 7 0 1.556495 -1.068166 0.257567 7 7 0 -1.855716 2.696811 -0.348946 8 7 0 -3.727008 3.486215 0.631608 9 7 0 8.614122 0.926866 -1.746299 10 6 0 -1.497959 -0.215963 -0.101468 11 6 0 -0.872972 -1.582252 0.305328 12 6 0 -1.382470 0.793792 1.068542 13 6 0 -2.971774 -0.418664 -0.466350 14 6 0 -0.802245 -2.536023 -0.888549 15 6 0 0.489480 -1.405535 0.914393 16 6 0 -3.934363 -0.804112 0.467464 17 6 0 -3.417755 -0.207623 -1.772131 18 6 0 2.656131 -0.963920 1.077845 19 6 0 -5.274465 -0.974713 0.158357 20 6 0 -4.752262 -0.367605 -2.134342 21 6 0 -3.261633 2.458901 1.325455 22 6 0 2.412124 -1.233192 2.402276 23 6 0 -5.660251 -0.748763 -1.156402 24 6 0 3.943308 -0.572075 0.491432 25 6 0 -2.836576 3.584769 -0.383140 26 6 0 5.139767 -0.644758 1.221756 27 6 0 3.983324 -0.109707 -0.833254 28 6 0 6.342742 -0.258781 0.652452 29 6 0 5.180903 0.277428 -1.414432 30 6 0 6.368259 0.205835 -0.671539 31 6 0 7.606033 0.603050 -1.263874 32 1 0 -1.530803 -2.008695 1.069482 33 1 0 -0.332056 1.063927 1.199488 34 1 0 -1.766361 0.383442 2.001121 35 1 0 -0.133947 -2.135066 -1.652021 36 1 0 -1.794046 -2.674801 -1.326889 37 1 0 -0.424294 -3.510980 -0.570038 38 1 0 -0.985777 1.225708 -1.277568 39 1 0 -2.686397 0.084263 -2.517597 40 1 0 -5.988679 -1.270779 0.917957 41 1 0 -5.088642 -0.201824 -3.152054 42 1 0 -3.687830 2.036046 2.224125 43 1 0 3.095439 -1.208815 3.239824 44 1 0 -2.900915 4.328220 -1.165556 45 1 0 5.137316 -1.016748 2.241287 46 1 0 3.057951 -0.056527 -1.396688 47 1 0 7.264295 -0.319347 1.222356 48 1 0 5.204635 0.636863 -2.438249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545423 4.266742 6.301802 0.000000 5 N 4.998348 3.468864 6.048631 2.944633 0.000000 6 N 2.562168 5.332834 8.687363 3.058257 4.821420 7 N 5.869601 4.597161 6.344561 2.787168 1.350844 8 N 7.094662 4.645490 5.845564 4.734481 2.188133 9 N 9.345173 12.817745 15.677449 9.422247 11.093452 10 C 3.815711 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593717 2.916657 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109470 6.391009 2.829870 4.997078 15 C 1.749150 4.155641 7.834980 2.982941 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255422 9.944755 4.298646 5.639082 19 C 6.554956 2.338523 2.347892 4.869205 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884156 3.517140 5.730090 4.167358 1.340747 22 C 1.712500 6.014028 10.144193 5.040074 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624111 11.079009 5.079909 6.604490 25 C 7.016488 5.126425 6.190832 3.986300 2.087577 26 C 4.702662 8.726607 12.394466 6.453872 7.753600 27 C 4.966883 8.027998 10.984954 4.783199 6.665845 28 C 6.077045 9.995173 13.481953 7.370159 8.774972 29 C 6.285576 9.388969 12.192212 5.954573 7.826522 30 C 6.759459 10.295351 13.392631 7.158290 8.809798 31 C 8.183990 11.681733 14.639201 8.382550 10.049931 32 H 2.797387 2.360487 6.093241 3.311205 4.052526 33 H 3.241232 3.883499 7.410340 2.566108 2.075254 34 H 3.293700 2.292896 6.379513 3.357321 2.058593 35 H 4.400840 4.958017 6.931452 2.533732 5.181287 36 H 4.822372 3.916906 5.456278 3.126036 5.120310 37 H 3.893457 4.630881 7.088352 3.855179 5.911134 38 H 5.144994 4.566560 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832432 40 H 6.973150 2.577306 2.611601 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368726 42 H 5.781122 3.094376 5.749242 4.832967 2.128620 43 H 2.449357 6.825204 11.106871 6.073371 6.613659 44 H 7.958096 6.127102 6.627603 4.578433 3.128764 45 H 4.435177 8.713834 12.651423 6.959233 8.009407 46 H 4.893489 7.393811 10.047831 3.847170 5.987964 47 H 6.780615 10.862491 14.484505 8.413450 9.693083 48 H 7.109492 9.856960 12.293003 6.111544 8.124822 6 7 8 9 10 6 N 0.000000 7 N 5.117235 0.000000 8 N 6.985535 2.255300 0.000000 9 N 7.603008 10.709940 12.826075 0.000000 10 C 3.191370 2.945079 4.383171 10.308527 0.000000 11 C 2.483722 4.438946 5.825920 10.025458 1.556547 12 C 3.572406 2.419652 3.596792 10.386187 1.549796 13 C 4.631536 3.311428 4.126012 11.733785 1.531782 14 C 3.005302 5.365028 6.865309 10.069523 2.546801 15 C 1.297597 4.891340 6.464361 8.861670 2.529222 16 C 5.501209 4.152560 4.298470 12.859297 2.570149 17 C 5.440898 3.591818 4.417922 12.085272 2.544956 18 C 1.375835 5.982763 7.794056 6.859192 4.382543 19 C 6.832319 5.042350 4.745363 14.146963 3.860726 20 C 6.783246 4.579111 4.853200 13.434525 3.840060 21 C 6.065883 2.199277 1.324150 12.361891 3.507357 22 C 2.314976 6.420951 7.943363 7.767967 4.753129 23 C 7.360893 5.196003 4.986927 14.384486 4.326827 24 C 2.449016 6.709734 8.678890 5.391731 5.485047 25 C 6.431126 1.323528 1.353623 11.833898 4.039406 26 C 3.734806 7.910118 9.799639 4.832235 6.781902 27 C 2.828080 6.496575 8.632827 4.832435 5.530938 28 C 4.870237 8.772289 10.743617 3.509834 7.876981 29 C 4.212189 7.516826 9.686768 3.509829 6.824552 30 C 5.063536 8.598999 10.694555 2.592083 7.898119 31 C 6.457914 9.733736 11.846658 1.163544 9.214372 32 H 3.327943 4.925372 5.933725 10.930034 2.141516 33 H 2.999943 2.717627 4.208998 9.419689 2.165626 34 H 4.023496 3.298860 3.917513 11.049566 2.202772 35 H 2.764488 5.292403 7.051514 9.268928 2.819167 36 H 4.039542 5.460255 6.747605 11.021700 2.763188 37 H 3.252045 6.374521 7.830237 10.137605 3.497063 38 H 3.752552 1.945064 4.033509 9.615981 1.929756 39 H 5.199208 3.495495 4.751173 11.358108 2.709281 40 H 7.576728 5.867554 5.275049 15.005656 4.724238 41 H 7.518903 5.168299 5.456352 13.820848 4.711611 42 H 6.403626 3.227065 2.154215 12.974304 3.908383 43 H 3.358867 7.255834 8.682850 7.738115 5.766220 44 H 7.142462 2.102567 2.149697 12.020922 4.873415 45 H 4.093906 8.330806 10.071941 5.636192 7.082135 46 H 2.452416 5.729115 7.918376 5.653346 4.739128 47 H 5.836997 9.733489 11.646460 3.491131 8.862296 48 H 4.845975 7.645727 9.864942 3.491059 7.149310 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827330 4.486852 17 C 3.561090 3.635195 1.395888 3.611517 4.890694 18 C 3.665199 4.404536 5.861328 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851232 5.829258 20 C 4.740912 4.791952 2.440275 4.675112 6.152067 21 C 4.803882 2.523855 3.402200 5.991633 5.401267 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074387 5.062535 2.795182 5.183268 6.522172 24 C 4.924596 5.528342 6.982782 5.318055 3.578056 25 C 5.570264 3.465741 4.006580 6.469779 6.135909 26 C 6.154004 6.680754 8.288421 6.583144 4.722121 27 C 5.200805 5.764103 6.971619 5.365794 4.115870 28 C 7.344291 7.807685 9.382830 7.655806 5.970288 29 C 6.562422 7.036310 8.237084 6.632505 5.501386 30 C 7.522430 7.965386 9.363136 7.679909 6.298551 31 C 8.895587 9.288150 10.656920 8.982972 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860910 4.219359 3.077375 35 H 2.164018 4.187897 3.522089 1.090998 2.739955 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615207 4.907570 40 H 5.161665 5.049979 3.426969 5.635903 6.479561 41 H 5.624140 5.704419 3.426537 5.380069 7.007164 42 H 4.969637 2.862385 3.711737 6.238522 5.568644 43 H 4.949647 5.364380 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798627 7.183243 6.978317 45 H 6.339660 6.867386 8.570084 6.883491 4.849143 46 H 4.547181 5.149538 6.111813 4.615974 3.709173 47 H 8.285589 8.719477 10.374907 8.627783 6.868244 48 H 7.027731 7.464058 8.476804 6.967882 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440344 4.090203 6.840829 4.147689 4.709703 22 C 6.648722 7.243270 1.373378 8.011594 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881125 7.709851 1.467735 9.232573 9.085672 25 C 4.603362 4.080356 7.279759 5.198596 4.728406 26 C 9.106821 9.076653 2.508191 10.473582 10.449519 27 C 8.053809 7.461036 2.478592 9.350839 8.835712 28 C 10.293226 10.057263 3.777470 11.649730 11.440157 29 C 9.370130 8.619753 3.758572 10.646889 9.980085 30 C 10.414478 9.856385 4.267149 11.731813 11.230967 31 C 11.754079 11.065235 5.695662 13.054474 12.426880 32 H 2.755095 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613340 5.446780 5.718560 34 H 2.909059 4.160997 4.714474 4.188933 5.155747 35 H 4.550474 3.809574 4.075327 5.572146 4.968439 36 H 3.361568 2.986911 5.339844 4.148442 3.837470 37 H 4.552376 4.617142 4.323430 5.521536 5.573074 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348601 4.590975 7.110527 3.981140 5.089871 43 H 7.567555 8.279117 2.219712 8.922194 9.548597 44 H 5.484122 4.605315 7.995021 5.958824 5.139728 45 H 9.245919 9.484274 2.740924 10.618170 10.833802 46 H 7.275054 6.488340 2.666108 8.525866 7.851136 47 H 11.234536 11.094396 4.655269 12.600877 12.476674 48 H 9.697467 8.689217 4.628207 10.915635 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711909 8.835276 0.000000 24 C 7.860890 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229778 8.000692 0.000000 26 C 8.956951 3.029839 11.059242 1.403628 9.169877 27 C 7.984182 3.768229 9.670127 1.403630 7.769350 28 C 10.004137 4.411476 12.148411 2.425153 10.005260 29 C 9.140143 4.951300 10.892670 2.426028 8.733959 30 C 10.089554 5.212499 12.076067 2.799649 9.809656 31 C 11.324971 6.617336 13.335413 4.228187 10.895615 32 H 4.797990 4.233724 4.857399 5.688929 5.924694 33 H 3.247189 3.775444 6.101289 4.632126 3.889984 34 H 2.645731 4.498241 5.139476 5.982683 4.132621 35 H 6.304943 4.871671 5.719048 4.864292 6.452192 36 H 5.961848 5.803169 4.322757 6.375341 6.415586 37 H 6.876253 4.697684 5.948858 5.370273 7.496912 38 H 3.670969 5.579711 5.075817 5.536901 3.128998 39 H 4.553993 7.206647 3.374994 7.310132 4.102683 40 H 4.638248 8.531008 2.164101 9.965665 5.933376 41 H 5.519557 9.390197 2.146743 9.746189 5.203555 42 H 1.080768 6.923084 4.803495 8.248563 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443526 44 H 3.135220 8.478627 5.778388 8.579155 1.081218 45 H 9.135711 2.738510 11.322701 2.164574 9.573115 46 H 7.326294 4.029114 8.748941 2.148172 7.002269 47 H 10.886893 5.076504 13.148641 3.409850 10.947481 48 H 9.442615 5.892870 11.027640 3.411086 8.807651 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732447 4.912429 6.826547 6.151737 7.009371 34 H 7.025611 6.429289 8.245539 7.742204 8.564269 35 H 6.188027 4.660942 7.125907 5.841593 6.979961 36 H 7.661229 6.340456 8.715633 7.574512 8.680482 37 H 6.510341 5.573602 7.606843 6.817864 7.743630 38 H 6.875141 5.164564 7.722428 6.240666 7.449112 39 H 8.704199 6.881847 9.575607 7.946616 9.241727 40 H 11.150180 10.190960 12.375726 11.515057 12.545948 41 H 11.133138 9.364075 12.047990 10.426532 11.729438 42 H 9.279974 8.532199 10.409072 9.746089 10.623534 43 H 2.927462 4.311188 4.259347 5.312267 5.292574 44 H 9.751018 8.197461 10.478117 9.043597 10.156559 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324290 3.300743 0.000000 34 H 9.927245 2.577937 1.778457 0.000000 35 H 8.219199 3.061658 4.289978 4.727907 0.000000 36 H 9.955388 2.501117 4.743214 4.519874 1.775655 37 H 9.049464 2.483796 4.906068 4.855772 1.774296 38 H 8.614354 4.033244 2.566969 3.473979 3.487210 39 H 10.381478 4.310801 4.507703 4.621124 3.491367 40 H 13.895604 4.521077 6.125969 4.662366 6.452105 41 H 12.859542 5.808990 6.569868 6.159164 5.525986 42 H 11.906761 4.727145 3.640895 2.544184 6.712136 43 H 6.626583 5.172264 4.590866 5.263722 5.934393 44 H 11.148207 6.857776 4.779966 5.184239 7.047469 45 H 4.583062 6.842579 5.943785 7.048331 6.647909 46 H 4.597579 5.563238 4.414487 5.917150 3.817556 47 H 2.673750 8.957177 7.721303 9.091377 8.142043 48 H 2.673390 8.041721 6.638559 8.268436 6.066482 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134726 4.672886 2.394301 0.000000 40 H 4.960399 6.180211 6.006813 4.954214 0.000000 41 H 4.505686 6.274827 4.731284 2.501032 4.303223 42 H 6.195820 7.016231 4.496620 5.224582 4.234981 43 H 6.849164 5.674816 6.556681 8.261330 9.376359 44 H 7.091790 8.242654 3.647723 4.459283 6.724886 45 H 7.970244 6.712395 7.409671 9.223323 11.207296 46 H 5.513810 4.974196 4.243826 5.854383 9.416661 47 H 9.700533 8.515492 8.757883 10.637971 13.290568 48 H 7.822006 7.237379 6.325751 7.910756 11.840334 41 42 43 44 45 41 H 0.000000 42 H 5.989461 0.000000 43 H 10.433088 7.587721 0.000000 44 H 5.408662 4.166922 9.274826 0.000000 45 H 11.589756 9.338257 2.281058 10.236622 0.000000 46 H 8.334831 7.936921 4.777699 7.401859 4.298911 47 H 13.105126 11.247242 4.716003 11.429501 2.459396 48 H 10.352027 10.137623 6.332121 8.996989 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356078920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813509965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2423 721. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001389 -0.000001709 -0.000001268 2 9 0.000000895 -0.000001217 0.000001084 3 9 -0.000000683 0.000000887 0.000002700 4 8 -0.000000581 0.000000810 0.000000702 5 7 0.000000216 -0.000000445 0.000002453 6 7 0.000000079 -0.000000231 -0.000001495 7 7 -0.000000128 0.000000121 0.000002744 8 7 0.000000174 -0.000000638 0.000004268 9 7 -0.000000855 0.000001229 -0.000003413 10 6 -0.000000172 0.000000118 0.000000481 11 6 0.000000140 -0.000000376 -0.000000630 12 6 0.000000434 -0.000000754 0.000001193 13 6 -0.000000279 0.000000189 0.000001336 14 6 -0.000000392 0.000000657 -0.000001252 15 6 0.000000456 -0.000000575 -0.000001300 16 6 0.000000319 -0.000000292 0.000001018 17 6 -0.000000708 0.000001117 0.000001672 18 6 0.000000618 -0.000000612 -0.000001761 19 6 0.000000145 -0.000000187 0.000001901 20 6 -0.000000934 0.000001367 0.000001959 21 6 0.000000618 -0.000000908 0.000003146 22 6 0.000001101 -0.000001611 -0.000001956 23 6 -0.000000630 0.000000610 0.000002361 24 6 0.000000208 -0.000000306 -0.000002230 25 6 -0.000000099 0.000000276 0.000003592 26 6 0.000000520 -0.000000765 -0.000002800 27 6 -0.000000385 0.000000541 -0.000001855 28 6 0.000000389 -0.000000338 -0.000003162 29 6 -0.000000707 0.000001004 -0.000002328 30 6 -0.000000390 0.000000454 -0.000002748 31 6 -0.000000397 0.000000987 -0.000003283 32 1 0.000000546 -0.000000746 -0.000000587 33 1 0.000000588 -0.000000839 0.000000878 34 1 0.000001000 -0.000001304 0.000001122 35 1 -0.000000760 0.000001054 -0.000001323 36 1 -0.000000571 0.000000840 -0.000000890 37 1 -0.000000202 0.000000342 -0.000002097 38 1 -0.000000597 0.000000789 0.000001272 39 1 -0.000001220 0.000001630 0.000001316 40 1 0.000000457 -0.000000695 0.000001996 41 1 -0.000001490 0.000002014 0.000002286 42 1 0.000001091 -0.000001543 0.000003061 43 1 0.000001520 -0.000002142 -0.000002242 44 1 -0.000000607 0.000000742 0.000004260 45 1 0.000001092 -0.000001407 -0.000003088 46 1 -0.000000672 0.000000935 -0.000001458 47 1 0.000000592 -0.000000716 -0.000003634 48 1 -0.000001130 0.000001644 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000045 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.36D-11 DEPred=-4.64D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.19451274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 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2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85325 -0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01153 -0.00000 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0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.032114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632332 2.627222 2 9 0 -3.562723 -1.019417 1.751014 3 9 0 -6.953493 -0.906476 -1.481424 4 8 0 -0.769917 0.276164 -1.203096 5 7 0 -2.139482 1.986225 0.764349 6 7 0 1.556504 -1.068157 0.257565 7 7 0 -1.855744 2.696832 -0.348894 8 7 0 -3.727071 3.486184 0.631638 9 7 0 8.614150 0.926774 -1.746335 10 6 0 -1.497962 -0.215944 -0.101453 11 6 0 -0.872965 -1.582234 0.305327 12 6 0 -1.382492 0.793798 1.068571 13 6 0 -2.971771 -0.418654 -0.466350 14 6 0 -0.802231 -2.535990 -0.888561 15 6 0 0.489486 -1.405512 0.914392 16 6 0 -3.934364 -0.804125 0.467449 17 6 0 -3.417744 -0.207597 -1.772132 18 6 0 2.656139 -0.963901 1.077844 19 6 0 -5.274461 -0.974737 0.158329 20 6 0 -4.752246 -0.367588 -2.134356 21 6 0 -3.261687 2.458870 1.325478 22 6 0 2.412127 -1.233151 2.402279 23 6 0 -5.660239 -0.748772 -1.156429 24 6 0 3.943320 -0.572075 0.491426 25 6 0 -2.836621 3.584771 -0.383092 26 6 0 5.139770 -0.644702 1.221770 27 6 0 3.983349 -0.109783 -0.833285 28 6 0 6.342749 -0.258749 0.652458 29 6 0 5.180931 0.277329 -1.414472 30 6 0 6.368279 0.205790 -0.671560 31 6 0 7.606057 0.602979 -1.263903 32 1 0 -1.530792 -2.008690 1.069477 33 1 0 -0.332082 1.063943 1.199526 34 1 0 -1.766383 0.383432 2.001143 35 1 0 -0.133942 -2.135018 -1.652031 36 1 0 -1.794032 -2.674774 -1.326898 37 1 0 -0.424268 -3.510946 -0.570062 38 1 0 -0.985783 1.225748 -1.277530 39 1 0 -2.686384 0.084308 -2.517588 40 1 0 -5.988678 -1.270822 0.917919 41 1 0 -5.088620 -0.201796 -3.152069 42 1 0 -3.687891 2.035991 2.224135 43 1 0 3.095439 -1.208767 3.239829 44 1 0 -2.900962 4.328232 -1.165499 45 1 0 5.137311 -1.016629 2.241324 46 1 0 3.057982 -0.056644 -1.396733 47 1 0 7.264295 -0.319272 1.222377 48 1 0 5.204673 0.636703 -2.438310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545400 4.266739 6.301803 0.000000 5 N 4.998321 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332847 8.687363 3.058262 4.821451 7 N 5.869569 4.597162 6.344564 2.787170 1.350844 8 N 7.094638 4.645477 5.845536 4.734473 2.188133 9 N 9.345175 12.817775 15.677452 9.422267 11.093538 10 C 3.815696 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373536 2.395747 3.814271 12 C 3.593691 2.916656 6.358416 2.409079 1.444807 13 C 4.998472 2.372097 4.137929 2.423578 2.826795 14 C 3.952764 4.109460 6.390996 2.829874 4.997077 15 C 1.749151 4.155647 7.834980 2.982933 4.293934 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233375 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255437 9.944757 4.298640 5.639105 19 C 6.554959 2.338523 2.347892 4.869205 4.354613 20 C 7.394579 4.115330 2.358433 4.140122 4.557353 21 C 5.884134 3.517127 5.730069 4.167351 1.340747 22 C 1.712500 6.014038 10.144195 5.040056 5.810709 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624130 11.079011 5.079913 6.604533 25 C 7.016458 5.126420 6.190821 3.986296 2.087577 26 C 4.702662 8.726620 12.394467 6.453865 7.753614 27 C 4.966885 8.028028 10.984958 4.783225 6.665939 28 C 6.077046 9.995190 13.481953 7.370158 8.775003 29 C 6.285578 9.389001 12.192216 5.954601 7.826624 30 C 6.759461 10.295377 13.392633 7.158304 8.809868 31 C 8.183992 11.681761 14.639204 8.382568 10.050011 32 H 2.797392 2.360486 6.093247 3.311205 4.052524 33 H 3.241199 3.883500 7.410339 2.566104 2.075254 34 H 3.293679 2.292899 6.379517 3.357321 2.058593 35 H 4.400855 4.958006 6.931429 2.533733 5.181286 36 H 4.822382 3.916888 5.456262 3.126048 5.120309 37 H 3.893481 4.630875 7.088344 3.855179 5.911134 38 H 5.144966 4.566560 6.340467 0.976652 2.465486 39 H 6.427108 4.495236 4.501501 2.331854 3.832428 40 H 6.973156 2.577306 2.611602 5.841861 5.044625 41 H 8.347282 5.199720 2.601035 4.762156 5.368722 42 H 5.781104 3.094355 5.749212 4.832958 2.128619 43 H 2.449355 6.825214 11.106874 6.073350 6.613651 44 H 7.958065 6.127098 6.627592 4.578430 3.128764 45 H 4.435178 8.713839 12.651423 6.959215 8.009388 46 H 4.893491 7.393848 10.047837 3.847215 5.988090 47 H 6.780615 10.862504 14.484504 8.413443 9.693097 48 H 7.109495 9.856998 12.293008 6.111584 8.124952 6 7 8 9 10 6 N 0.000000 7 N 5.117262 0.000000 8 N 6.985565 2.255301 0.000000 9 N 7.603008 10.710025 12.826187 0.000000 10 C 3.191383 2.945080 4.383161 10.308553 0.000000 11 C 2.483722 4.438948 5.825913 10.025457 1.556548 12 C 3.572437 2.419651 3.596791 10.386252 1.549796 13 C 4.631543 3.311429 4.125992 11.733802 1.531782 14 C 3.005290 5.365030 6.865294 10.069496 2.546800 15 C 1.297597 4.891341 6.464363 8.861670 2.529222 16 C 5.501217 4.152562 4.298451 12.859318 2.570148 17 C 5.440899 3.591818 4.417897 12.085278 2.544956 18 C 1.375836 5.982778 7.794082 6.859193 4.382549 19 C 6.832325 5.042352 4.745341 14.146979 3.860725 20 C 6.783245 4.579112 4.853171 13.434526 3.840059 21 C 6.065915 2.199278 1.324149 12.361993 3.507348 22 C 2.314976 6.420937 7.943364 7.767971 4.753123 23 C 7.360895 5.196006 4.986900 14.384493 4.326827 24 C 2.449015 6.709771 8.678941 5.391733 5.485060 25 C 6.431154 1.323528 1.353623 11.834000 4.039401 26 C 3.734809 7.910124 9.799660 4.832235 6.781906 27 C 2.828075 6.496670 8.632933 4.832436 5.530969 28 C 4.870239 8.772312 10.743660 3.509834 7.876990 29 C 4.212186 7.516931 9.686889 3.509830 6.824584 30 C 5.063535 8.599067 10.694643 2.592084 7.898141 31 C 6.457914 9.733815 11.846761 1.163544 9.214396 32 H 3.327943 4.925373 5.933716 10.930032 2.141516 33 H 2.999983 2.717623 4.209002 9.419765 2.165625 34 H 4.023526 3.298860 3.917513 11.049629 2.202774 35 H 2.764481 5.292404 7.051498 9.268904 2.819164 36 H 4.039534 5.460261 6.747585 11.021676 2.763190 37 H 3.252021 6.374523 7.830225 10.137553 3.497063 38 H 3.752565 1.945067 4.033504 9.616022 1.929757 39 H 5.199207 3.495494 4.751149 11.358110 2.709282 40 H 7.576735 5.867557 5.275029 15.005675 4.724237 41 H 7.518900 5.168299 5.456322 13.820842 4.711611 42 H 6.403657 3.227065 2.154215 12.974406 3.908371 43 H 3.358867 7.255815 8.682849 7.738122 5.766212 44 H 7.142488 2.102568 2.149698 12.021027 4.873411 45 H 4.093914 8.330776 10.071925 5.636191 7.082128 46 H 2.452406 5.729250 7.918514 5.653348 4.739172 47 H 5.837000 9.733493 11.646484 3.491130 8.862300 48 H 4.845970 7.645867 9.865098 3.491061 7.149351 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827319 4.486855 17 C 3.561090 3.635194 1.395888 3.611512 4.890691 18 C 3.665200 4.404558 5.861332 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851219 5.829261 20 C 4.740912 4.791951 2.440275 4.675103 6.152065 21 C 4.803876 2.523854 3.402182 5.991620 5.401272 22 C 3.912913 4.504046 6.154575 4.781121 2.437224 23 C 5.074386 5.062535 2.795182 5.183256 6.522172 24 C 4.924596 5.528379 6.982790 5.318043 3.578056 25 C 5.570261 3.465740 4.006571 6.469772 6.135909 26 C 6.154008 6.680768 8.288423 6.583149 4.722124 27 C 5.200801 5.764179 6.971638 5.365754 4.115868 28 C 7.344293 7.807711 9.382835 7.655803 5.970290 29 C 6.562418 7.036388 8.237104 6.632464 5.501383 30 C 7.522429 7.965441 9.363150 7.679887 6.298551 31 C 8.895586 9.288211 10.656936 8.982946 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618107 34 H 2.745511 1.088790 2.860914 4.219361 3.077385 35 H 2.164019 4.187900 3.522076 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728870 39 H 3.746292 3.881243 2.131195 3.615207 4.907566 40 H 5.161663 5.049980 3.426969 5.635889 6.479565 41 H 5.624139 5.704418 3.426537 5.380061 7.007161 42 H 4.969626 2.862383 3.711714 6.238503 5.568649 43 H 4.949647 5.364373 7.153397 5.830691 3.498193 44 H 6.419479 4.448488 4.798619 7.183238 6.978317 45 H 6.339669 6.867373 8.570081 6.883516 4.849149 46 H 4.547172 5.149639 6.111840 4.615912 3.709167 47 H 8.285593 8.719490 10.374909 8.627789 6.868247 48 H 7.027724 7.464157 8.476830 6.967826 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440327 4.090182 6.840858 4.147669 4.709680 22 C 6.648727 7.243263 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881137 7.709851 1.467735 9.232582 9.085671 25 C 4.603354 4.080342 7.279778 5.198588 4.728391 26 C 9.106828 9.076649 2.508192 10.473588 10.449515 27 C 8.053831 7.461043 2.478592 9.350855 8.835715 28 C 10.293236 10.057260 3.777471 11.649737 11.440153 29 C 9.370153 8.619761 3.758572 10.646905 9.980088 30 C 10.414495 9.856388 4.267150 11.731826 11.230966 31 C 11.754099 11.065239 5.695663 13.054489 12.426880 32 H 2.755099 3.857364 4.315327 3.989274 4.830685 33 H 4.123354 4.468655 3.613367 5.446781 5.718557 34 H 2.909063 4.160999 4.714498 4.188938 5.155750 35 H 4.550459 3.809558 4.075326 5.572127 4.968418 36 H 3.361551 2.986911 5.339841 4.148422 3.837463 37 H 4.552371 4.617140 4.323418 5.521529 5.573070 38 H 3.982395 2.865928 4.858595 5.029571 4.178411 39 H 3.355177 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651742 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348576 4.590950 7.110559 3.981111 5.089842 43 H 7.567559 8.279109 2.219712 8.922199 9.548592 44 H 5.484116 4.605303 7.995038 5.958817 5.139715 45 H 9.245921 9.484267 2.740926 10.618174 10.833797 46 H 7.275081 6.488354 2.666107 8.525885 7.851142 47 H 11.234543 11.094391 4.655270 12.600883 12.476668 48 H 9.697495 8.689230 4.628207 10.915655 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711887 8.835277 0.000000 24 C 7.860940 2.536323 9.745511 0.000000 25 C 2.089868 7.649838 5.229766 8.000735 0.000000 26 C 8.956975 3.029837 11.059243 1.403628 9.169888 27 C 7.984283 3.768232 9.670135 1.403630 7.769452 28 C 10.004179 4.411477 12.148412 2.425153 10.005292 29 C 9.140254 4.951304 10.892678 2.426029 8.734075 30 C 10.089637 5.212502 12.076072 2.799650 9.809736 31 C 11.325065 6.617339 13.335419 4.228189 10.895708 32 H 4.797981 4.233726 4.857405 5.688928 5.924690 33 H 3.247194 3.775438 6.101288 4.632172 3.889984 34 H 2.645732 4.498244 5.139481 5.982721 4.132621 35 H 6.304931 4.871679 5.719026 4.864284 6.452183 36 H 5.961829 5.803172 4.322742 6.375332 6.415580 37 H 6.876243 4.697691 5.948851 5.370246 7.496906 38 H 3.670965 5.579693 5.075818 5.536915 3.128995 39 H 4.553974 7.206636 3.374994 7.310129 4.102668 40 H 4.638231 8.531017 2.164101 9.965677 5.933369 41 H 5.519534 9.390190 2.146743 9.746183 5.203539 42 H 1.080768 6.923095 4.803465 8.248616 3.149764 43 H 7.584810 1.081203 9.808190 2.945844 8.443513 44 H 3.135220 8.478616 5.778378 8.579196 1.081219 45 H 9.135700 2.738506 11.322701 2.164575 9.573089 46 H 7.326422 4.029118 8.748952 2.148171 7.002408 47 H 10.886918 5.076503 13.148641 3.409850 10.947493 48 H 9.442756 5.892875 11.027650 3.411087 8.807806 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810291 6.134501 8.076438 7.512863 8.386325 33 H 5.732463 4.912524 6.826578 6.151833 7.009438 34 H 7.025628 6.429360 8.245568 7.742278 8.564323 35 H 6.188038 4.660901 7.125909 5.841551 6.979941 36 H 7.661235 6.340423 8.715632 7.574477 8.680463 37 H 6.510341 5.573534 7.606830 6.817794 7.743586 38 H 6.875135 5.164616 7.722433 6.240722 7.449143 39 H 8.704191 6.881851 9.575601 7.946620 9.241726 40 H 11.150189 10.190978 12.375737 11.515076 12.545964 41 H 11.133130 9.364071 12.047982 10.426527 11.729432 42 H 9.280003 8.532296 10.409118 9.746197 10.623617 43 H 2.927460 4.311196 4.259348 5.312276 5.292581 44 H 9.751025 8.197565 10.478147 9.043716 10.156640 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324363 3.300741 0.000000 34 H 9.927305 2.577936 1.778456 0.000000 35 H 8.219176 3.061659 4.289987 4.727911 0.000000 36 H 9.955366 2.501114 4.743218 4.519873 1.775655 37 H 9.049416 2.483799 4.906073 4.855775 1.774296 38 H 8.614392 4.033245 2.566966 3.473979 3.487209 39 H 10.381479 4.310808 4.507700 4.621127 3.491354 40 H 13.895622 4.521080 6.125970 4.662371 6.452086 41 H 12.859536 5.808997 6.569865 6.159167 5.525965 42 H 11.906855 4.727130 3.640901 2.544183 6.712119 43 H 6.626590 5.172265 4.590855 5.263721 5.934403 44 H 11.148302 6.857773 4.779965 5.184239 7.047461 45 H 4.583062 6.842588 5.943768 7.048322 6.647940 46 H 4.597579 5.563230 4.414613 5.917240 3.817485 47 H 2.673750 8.957180 7.721318 9.091393 8.142055 48 H 2.673390 8.041714 6.638677 8.268526 6.066422 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983689 4.822041 0.000000 39 H 3.134736 4.672887 2.394300 0.000000 40 H 4.960377 6.180202 6.006814 4.954214 0.000000 41 H 4.505683 6.274823 4.731284 2.501031 4.303223 42 H 6.195793 7.016216 4.496615 5.224560 4.234954 43 H 6.849168 5.674825 6.556659 8.261318 9.376369 44 H 7.091787 8.242649 3.647721 4.459269 6.724881 45 H 7.970268 6.712426 7.409646 9.223313 11.207302 46 H 5.513758 4.974098 4.243910 5.854394 9.416682 47 H 9.700541 8.515494 8.757877 10.637962 13.290577 48 H 7.821956 7.237287 6.325830 7.910765 11.840356 41 42 43 44 45 41 H 0.000000 42 H 5.989432 0.000000 43 H 10.433080 7.587731 0.000000 44 H 5.408647 4.166922 9.274810 0.000000 45 H 11.589749 9.338253 2.281045 10.236591 0.000000 46 H 8.334830 7.937041 4.777709 7.402001 4.298911 47 H 13.105117 11.247273 4.716002 11.429510 2.459395 48 H 10.352024 10.137756 6.332131 8.997152 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351652384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809082776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001105 -0.000001805 -0.000001656 2 9 0.000000779 -0.000001229 0.000000992 3 9 -0.000000704 0.000000863 0.000002742 4 8 -0.000000513 0.000000709 0.000000362 5 7 0.000000513 -0.000000722 0.000002225 6 7 0.000000265 -0.000000059 -0.000001294 7 7 -0.000000267 0.000000269 0.000002646 8 7 0.000000400 -0.000000216 0.000003843 9 7 -0.000000860 0.000001260 -0.000003444 10 6 0.000000128 -0.000000116 0.000000816 11 6 0.000000199 0.000000029 -0.000000601 12 6 0.000000629 -0.000000680 0.000001226 13 6 -0.000000094 0.000000359 0.000000851 14 6 -0.000000363 0.000000404 -0.000001299 15 6 0.000000461 -0.000000681 -0.000000844 16 6 0.000000115 -0.000000491 0.000001846 17 6 -0.000000972 0.000001114 0.000001305 18 6 0.000000373 -0.000000831 -0.000002017 19 6 0.000000035 -0.000000187 0.000001866 20 6 -0.000001125 0.000001292 0.000002137 21 6 0.000000680 -0.000001020 0.000003250 22 6 0.000001260 -0.000001522 -0.000001888 23 6 -0.000000324 0.000000796 0.000001992 24 6 0.000000335 -0.000000267 -0.000002197 25 6 -0.000000448 0.000000143 0.000003974 26 6 0.000000710 -0.000000742 -0.000002890 27 6 -0.000000399 0.000000658 -0.000002061 28 6 0.000000193 -0.000000457 -0.000003004 29 6 -0.000000689 0.000000956 -0.000002142 30 6 -0.000000285 0.000000567 -0.000002973 31 6 -0.000000656 0.000000891 -0.000003119 32 1 0.000000549 -0.000000732 -0.000000558 33 1 0.000000525 -0.000000778 0.000000914 34 1 0.000000877 -0.000001453 0.000001100 35 1 -0.000000718 0.000001118 -0.000001325 36 1 -0.000000600 0.000000844 -0.000000896 37 1 -0.000000238 0.000000387 -0.000002095 38 1 -0.000000636 0.000000869 0.000001357 39 1 -0.000001132 0.000001604 0.000001413 40 1 0.000000465 -0.000000702 0.000002060 41 1 -0.000001471 0.000002003 0.000002326 42 1 0.000000941 -0.000001500 0.000003214 43 1 0.000001622 -0.000002084 -0.000002242 44 1 -0.000000579 0.000000685 0.000004280 45 1 0.000001075 -0.000001470 -0.000003063 46 1 -0.000000604 0.000000969 -0.000001457 47 1 0.000000617 -0.000000750 -0.000003610 48 1 -0.000001174 0.000001704 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000066 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 2.36D-11 DEPred=-2.03D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.78866935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41116 0.58884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.743572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632363 2.627219 2 9 0 -3.562718 -1.019402 1.751023 3 9 0 -6.953503 -0.906465 -1.481399 4 8 0 -0.769918 0.276139 -1.203114 5 7 0 -2.139462 1.986225 0.764327 6 7 0 1.556498 -1.068163 0.257566 7 7 0 -1.855727 2.696819 -0.348925 8 7 0 -3.727032 3.486204 0.631620 9 7 0 8.614133 0.926830 -1.746314 10 6 0 -1.497961 -0.215956 -0.101462 11 6 0 -0.872969 -1.582245 0.305328 12 6 0 -1.382479 0.793794 1.068553 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802240 -2.536010 -0.888554 15 6 0 0.489482 -1.405526 0.914392 16 6 0 -3.934363 -0.804117 0.467458 17 6 0 -3.417751 -0.207612 -1.772131 18 6 0 2.656134 -0.963913 1.077844 19 6 0 -5.274463 -0.974723 0.158346 20 6 0 -4.752256 -0.367598 -2.134347 21 6 0 -3.261654 2.458889 1.325465 22 6 0 2.412125 -1.233176 2.402277 23 6 0 -5.660246 -0.748766 -1.156413 24 6 0 3.943313 -0.572075 0.491430 25 6 0 -2.836594 3.584770 -0.383121 26 6 0 5.139768 -0.644734 1.221762 27 6 0 3.983334 -0.109739 -0.833267 28 6 0 6.342745 -0.258767 0.652455 29 6 0 5.180914 0.277387 -1.414448 30 6 0 6.368267 0.205817 -0.671547 31 6 0 7.606043 0.603022 -1.263885 32 1 0 -1.530799 -2.008693 1.069479 33 1 0 -0.332066 1.063933 1.199503 34 1 0 -1.766370 0.383438 2.001130 35 1 0 -0.133945 -2.135047 -1.652025 36 1 0 -1.794040 -2.674790 -1.326893 37 1 0 -0.424284 -3.510966 -0.570048 38 1 0 -0.985780 1.225724 -1.277553 39 1 0 -2.686392 0.084281 -2.517593 40 1 0 -5.988678 -1.270796 0.917942 41 1 0 -5.088633 -0.201812 -3.152060 42 1 0 -3.687854 2.036025 2.224130 43 1 0 3.095439 -1.208797 3.239826 44 1 0 -2.900933 4.328225 -1.165533 45 1 0 5.137313 -1.016698 2.241303 46 1 0 3.057964 -0.056577 -1.396707 47 1 0 7.264295 -0.319314 1.222366 48 1 0 5.204651 0.636796 -2.438275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545414 4.266741 6.301803 0.000000 5 N 4.998338 3.468864 6.048631 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058259 4.821432 7 N 5.869588 4.597162 6.344562 2.787169 1.350844 8 N 7.094653 4.645486 5.845554 4.734478 2.188133 9 N 9.345174 12.817757 15.677450 9.422255 11.093486 10 C 3.815705 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593707 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952755 4.109466 6.391004 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255428 9.944756 4.298643 5.639091 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884147 3.517136 5.730082 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040067 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975696 7.624118 11.079010 5.079911 6.604507 25 C 7.016476 5.126424 6.190828 3.986298 2.087577 26 C 4.702662 8.726612 12.394466 6.453869 7.753604 27 C 4.966884 8.028010 10.984956 4.783210 6.665883 28 C 6.077045 9.995180 13.481953 7.370159 8.774983 29 C 6.285577 9.388982 12.192214 5.954584 7.826563 30 C 6.759460 10.295362 13.392632 7.158296 8.809826 31 C 8.183991 11.681744 14.639202 8.382558 10.049963 32 H 2.797389 2.360486 6.093243 3.311205 4.052525 33 H 3.241219 3.883500 7.410340 2.566106 2.075254 34 H 3.293692 2.292897 6.379515 3.357321 2.058593 35 H 4.400846 4.958012 6.931443 2.533733 5.181287 36 H 4.822376 3.916899 5.456272 3.126041 5.120310 37 H 3.893466 4.630878 7.088349 3.855179 5.911134 38 H 5.144983 4.566560 6.340466 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781115 3.094369 5.749231 4.832964 2.128620 43 H 2.449356 6.825208 11.106872 6.073363 6.613656 44 H 7.958084 6.127101 6.627599 4.578432 3.128764 45 H 4.435177 8.713835 12.651423 6.959225 8.009398 46 H 4.893490 7.393826 10.047833 3.847189 5.988016 47 H 6.780615 10.862495 14.484504 8.413447 9.693087 48 H 7.109494 9.856975 12.293005 6.111561 8.124875 6 7 8 9 10 6 N 0.000000 7 N 5.117245 0.000000 8 N 6.985547 2.255300 0.000000 9 N 7.603008 10.709974 12.826119 0.000000 10 C 3.191375 2.945079 4.383167 10.308537 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572418 2.419651 3.596792 10.386213 1.549796 13 C 4.631539 3.311428 4.126005 11.733792 1.531782 14 C 3.005297 5.365029 6.865304 10.069513 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298464 12.859305 2.570148 17 C 5.440898 3.591818 4.417913 12.085274 2.544956 18 C 1.375836 5.982769 7.794066 6.859193 4.382546 19 C 6.832321 5.042351 4.745355 14.146970 3.860726 20 C 6.783246 4.579111 4.853189 13.434525 3.840059 21 C 6.065896 2.199277 1.324150 12.361931 3.507353 22 C 2.314976 6.420945 7.943363 7.767969 4.753127 23 C 7.360894 5.196004 4.986917 14.384489 4.326827 24 C 2.449015 6.709749 8.678910 5.391732 5.485052 25 C 6.431137 1.323528 1.353623 11.833938 4.039404 26 C 3.734807 7.910119 9.799646 4.832235 6.781903 27 C 2.828078 6.496614 8.632870 4.832435 5.530950 28 C 4.870238 8.772297 10.743633 3.509834 7.876985 29 C 4.212188 7.516869 9.686816 3.509829 6.824565 30 C 5.063535 8.599026 10.694589 2.592084 7.898128 31 C 6.457914 9.733767 11.846699 1.163544 9.214382 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999959 2.717626 4.209000 9.419720 2.165626 34 H 4.023508 3.298860 3.917513 11.049591 2.202773 35 H 2.764485 5.292403 7.051508 9.268919 2.819166 36 H 4.039539 5.460257 6.747598 11.021690 2.763188 37 H 3.252035 6.374521 7.830232 10.137585 3.497063 38 H 3.752557 1.945065 4.033507 9.615997 1.929756 39 H 5.199208 3.495494 4.751163 11.358109 2.709281 40 H 7.576731 5.867556 5.275042 15.005663 4.724238 41 H 7.518902 5.168298 5.456341 13.820845 4.711611 42 H 6.403638 3.227065 2.154215 12.974345 3.908379 43 H 3.358867 7.255826 8.682850 7.738118 5.766217 44 H 7.142472 2.102567 2.149697 12.020963 4.873413 45 H 4.093909 8.330792 10.071932 5.636192 7.082132 46 H 2.452412 5.729170 7.918433 5.653347 4.739146 47 H 5.836998 9.733489 11.646468 3.491131 8.862297 48 H 4.845973 7.645784 9.865006 3.491060 7.149327 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486853 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404545 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829259 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803880 2.523855 3.402193 5.991628 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528357 6.982785 5.318050 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154006 6.680759 8.288422 6.583146 4.722122 27 C 5.200803 5.764134 6.971627 5.365777 4.115869 28 C 7.344292 7.807695 9.382832 7.655805 5.970289 29 C 6.562421 7.036342 8.237092 6.632488 5.501385 30 C 7.522430 7.965408 9.363142 7.679900 6.298551 31 C 8.895587 9.288174 10.656927 8.982962 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860911 4.219360 3.077379 35 H 2.164019 4.187899 3.522084 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881243 2.131195 3.615207 4.907569 40 H 5.161664 5.049980 3.426969 5.635898 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711729 6.238515 5.568646 43 H 4.949647 5.364377 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339664 6.867380 8.570082 6.883502 4.849146 46 H 4.547177 5.149580 6.111824 4.615948 3.709170 47 H 8.285591 8.719481 10.374908 8.627786 6.868245 48 H 7.027728 7.464099 8.476814 6.967859 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090195 6.840841 4.147682 4.709694 22 C 6.648724 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085672 25 C 4.603359 4.080350 7.279766 5.198594 4.728400 26 C 9.106824 9.076651 2.508191 10.473584 10.449517 27 C 8.053818 7.461039 2.478592 9.350845 8.835713 28 C 10.293230 10.057262 3.777471 11.649733 11.440155 29 C 9.370139 8.619757 3.758572 10.646896 9.980087 30 C 10.414485 9.856386 4.267150 11.731819 11.230967 31 C 11.754087 11.065237 5.695663 13.054480 12.426880 32 H 2.755096 3.857361 4.315327 3.989271 4.830682 33 H 4.123354 4.468656 3.613351 5.446781 5.718559 34 H 2.909060 4.160997 4.714484 4.188935 5.155748 35 H 4.550468 3.809568 4.075326 5.572138 4.968431 36 H 3.361561 2.986911 5.339843 4.148434 3.837468 37 H 4.552374 4.617142 4.323426 5.521533 5.573073 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590966 7.110540 3.981130 5.089860 43 H 7.567557 8.279114 2.219712 8.922196 9.548595 44 H 5.484120 4.605310 7.995027 5.958822 5.139723 45 H 9.245920 9.484271 2.740925 10.618171 10.833800 46 H 7.275065 6.488346 2.666107 8.525874 7.851139 47 H 11.234539 11.094394 4.655269 12.600879 12.476672 48 H 9.697479 8.689222 4.628207 10.915643 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711901 8.835276 0.000000 24 C 7.860909 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229774 8.000708 0.000000 26 C 8.956959 3.029838 11.059243 1.403628 9.169880 27 C 7.984223 3.768230 9.670130 1.403630 7.769391 28 C 10.004152 4.411477 12.148411 2.425153 10.005271 29 C 9.140187 4.951302 10.892673 2.426029 8.734006 30 C 10.089586 5.212500 12.076069 2.799649 9.809688 31 C 11.325008 6.617337 13.335415 4.228188 10.895652 32 H 4.797987 4.233725 4.857402 5.688929 5.924693 33 H 3.247191 3.775442 6.101288 4.632144 3.889984 34 H 2.645731 4.498242 5.139478 5.982698 4.132621 35 H 6.304939 4.871674 5.719039 4.864289 6.452188 36 H 5.961841 5.803170 4.322751 6.375337 6.415584 37 H 6.876250 4.697687 5.948855 5.370262 7.496910 38 H 3.670967 5.579704 5.075817 5.536906 3.128997 39 H 4.553985 7.206643 3.374994 7.310131 4.102677 40 H 4.638242 8.531012 2.164101 9.965670 5.933374 41 H 5.519548 9.390194 2.146743 9.746187 5.203548 42 H 1.080768 6.923088 4.803484 8.248584 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443521 44 H 3.135220 8.478623 5.778385 8.579171 1.081219 45 H 9.135705 2.738508 11.322701 2.164574 9.573103 46 H 7.326346 4.029116 8.748946 2.148171 7.002326 47 H 10.886901 5.076503 13.148641 3.409850 10.947484 48 H 9.442673 5.892872 11.027644 3.411086 8.807714 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512866 8.386326 33 H 5.732452 4.912468 6.826558 6.151776 7.009398 34 H 7.025617 6.429318 8.245550 7.742234 8.564291 35 H 6.188032 4.660925 7.125908 5.841576 6.979953 36 H 7.661232 6.340443 8.715633 7.574497 8.680474 37 H 6.510341 5.573574 7.606839 6.817836 7.743612 38 H 6.875138 5.164585 7.722429 6.240689 7.449124 39 H 8.704196 6.881849 9.575605 7.946618 9.241726 40 H 11.150183 10.190968 12.375730 11.515065 12.545954 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279985 8.532239 10.409089 9.746133 10.623566 43 H 2.927461 4.311191 4.259347 5.312270 5.292577 44 H 9.751019 8.197503 10.478128 9.043645 10.156591 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324320 3.300742 0.000000 34 H 9.927269 2.577937 1.778457 0.000000 35 H 8.219190 3.061658 4.289981 4.727908 0.000000 36 H 9.955380 2.501116 4.743216 4.519874 1.775655 37 H 9.049445 2.483797 4.906070 4.855773 1.774296 38 H 8.614369 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310804 4.507702 4.621125 3.491362 40 H 13.895611 4.521078 6.125969 4.662368 6.452098 41 H 12.859540 5.808993 6.569866 6.159165 5.525978 42 H 11.906798 4.727139 3.640897 2.544184 6.712129 43 H 6.626586 5.172264 4.590862 5.263722 5.934397 44 H 11.148245 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842583 5.943777 7.048327 6.647922 46 H 4.597579 5.563234 4.414539 5.917188 3.817526 47 H 2.673750 8.957178 7.721308 9.091383 8.142049 48 H 2.673390 8.041718 6.638607 8.268473 6.066457 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822041 0.000000 39 H 3.134730 4.672887 2.394300 0.000000 40 H 4.960390 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195810 7.016226 4.496618 5.224573 4.234972 43 H 6.849165 5.674819 6.556672 8.261326 9.376363 44 H 7.091789 8.242652 3.647722 4.459277 6.724885 45 H 7.970254 6.712409 7.409660 9.223319 11.207298 46 H 5.513788 4.974156 4.243861 5.854388 9.416670 47 H 9.700537 8.515494 8.757880 10.637967 13.290571 48 H 7.821985 7.237341 6.325784 7.910760 11.840343 41 42 43 44 45 41 H 0.000000 42 H 5.989450 0.000000 43 H 10.433085 7.587725 0.000000 44 H 5.408656 4.166922 9.274820 0.000000 45 H 11.589753 9.338253 2.281052 10.236607 0.000000 46 H 8.334831 7.936970 4.777703 7.401918 4.298911 47 H 13.105122 11.247253 4.716003 11.429503 2.459396 48 H 10.352026 10.137677 6.332125 8.997056 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354014742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811445567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001281 -0.000001741 -0.000001401 2 9 0.000000856 -0.000001224 0.000001073 3 9 -0.000000676 0.000000879 0.000002718 4 8 -0.000000552 0.000000759 0.000000565 5 7 0.000000262 -0.000000537 0.000002428 6 7 0.000000147 -0.000000169 -0.000001439 7 7 -0.000000134 0.000000211 0.000002648 8 7 0.000000260 -0.000000552 0.000004166 9 7 -0.000000827 0.000001241 -0.000003440 10 6 -0.000000048 0.000000024 0.000000599 11 6 0.000000157 -0.000000235 -0.000000640 12 6 0.000000524 -0.000000754 0.000001216 13 6 -0.000000217 0.000000256 0.000001163 14 6 -0.000000377 0.000000571 -0.000001275 15 6 0.000000474 -0.000000607 -0.000001123 16 6 0.000000217 -0.000000361 0.000001287 17 6 -0.000000805 0.000001116 0.000001534 18 6 0.000000516 -0.000000696 -0.000001885 19 6 0.000000112 -0.000000187 0.000001882 20 6 -0.000000997 0.000001341 0.000002028 21 6 0.000000604 -0.000000919 0.000003186 22 6 0.000001145 -0.000001582 -0.000001893 23 6 -0.000000538 0.000000672 0.000002247 24 6 0.000000279 -0.000000284 -0.000002215 25 6 -0.000000214 0.000000227 0.000003720 26 6 0.000000595 -0.000000753 -0.000002828 27 6 -0.000000380 0.000000587 -0.000001944 28 6 0.000000321 -0.000000353 -0.000003168 29 6 -0.000000625 0.000000981 -0.000002230 30 6 -0.000000302 0.000000518 -0.000002872 31 6 -0.000000645 0.000000909 -0.000003148 32 1 0.000000545 -0.000000743 -0.000000570 33 1 0.000000569 -0.000000810 0.000000890 34 1 0.000000955 -0.000001357 0.000001109 35 1 -0.000000750 0.000001075 -0.000001314 36 1 -0.000000579 0.000000842 -0.000000890 37 1 -0.000000216 0.000000358 -0.000002095 38 1 -0.000000613 0.000000827 0.000001309 39 1 -0.000001184 0.000001621 0.000001353 40 1 0.000000464 -0.000000698 0.000002017 41 1 -0.000001484 0.000002011 0.000002294 42 1 0.000001051 -0.000001518 0.000003088 43 1 0.000001561 -0.000002120 -0.000002240 44 1 -0.000000596 0.000000729 0.000004257 45 1 0.000001083 -0.000001430 -0.000003076 46 1 -0.000000656 0.000000945 -0.000001460 47 1 0.000000591 -0.000000730 -0.000003620 48 1 -0.000001156 0.000001658 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004257 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000014 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -3.27D-11 DEPred=-2.74D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.02742299D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 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0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.832102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632347 2.627220 2 9 0 -3.562721 -1.019410 1.751018 3 9 0 -6.953498 -0.906470 -1.481411 4 8 0 -0.769918 0.276152 -1.203105 5 7 0 -2.139472 1.986225 0.764338 6 7 0 1.556501 -1.068160 0.257565 7 7 0 -1.855737 2.696825 -0.348909 8 7 0 -3.727052 3.486194 0.631630 9 7 0 8.614142 0.926800 -1.746324 10 6 0 -1.497961 -0.215950 -0.101458 11 6 0 -0.872967 -1.582239 0.305327 12 6 0 -1.382485 0.793796 1.068562 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802235 -2.536000 -0.888558 15 6 0 0.489484 -1.405519 0.914392 16 6 0 -3.934364 -0.804122 0.467453 17 6 0 -3.417747 -0.207605 -1.772132 18 6 0 2.656137 -0.963906 1.077844 19 6 0 -5.274462 -0.974730 0.158337 20 6 0 -4.752251 -0.367593 -2.134351 21 6 0 -3.261670 2.458879 1.325472 22 6 0 2.412126 -1.233163 2.402278 23 6 0 -5.660243 -0.748769 -1.156421 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836608 3.584771 -0.383106 26 6 0 5.139769 -0.644717 1.221766 27 6 0 3.983342 -0.109761 -0.833277 28 6 0 6.342747 -0.258757 0.652457 29 6 0 5.180923 0.277357 -1.414460 30 6 0 6.368273 0.205803 -0.671554 31 6 0 7.606050 0.602999 -1.263894 32 1 0 -1.530795 -2.008692 1.069478 33 1 0 -0.332074 1.063938 1.199514 34 1 0 -1.766377 0.383435 2.001136 35 1 0 -0.133943 -2.135032 -1.652028 36 1 0 -1.794036 -2.674782 -1.326895 37 1 0 -0.424276 -3.510956 -0.570055 38 1 0 -0.985782 1.225736 -1.277542 39 1 0 -2.686388 0.084295 -2.517591 40 1 0 -5.988678 -1.270809 0.917931 41 1 0 -5.088627 -0.201803 -3.152064 42 1 0 -3.687872 2.036008 2.224133 43 1 0 3.095439 -1.208782 3.239827 44 1 0 -2.900949 4.328228 -1.165515 45 1 0 5.137312 -1.016661 2.241314 46 1 0 3.057974 -0.056612 -1.396721 47 1 0 7.264295 -0.319291 1.222372 48 1 0 5.204663 0.636747 -2.438293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545407 4.266740 6.301803 0.000000 5 N 4.998329 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332843 8.687363 3.058261 4.821442 7 N 5.869579 4.597162 6.344562 2.787169 1.350844 8 N 7.094645 4.645482 5.845545 4.734476 2.188133 9 N 9.345175 12.817766 15.677452 9.422261 11.093513 10 C 3.815701 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593699 2.916657 6.358416 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826795 14 C 3.952759 4.109463 6.391000 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982936 4.293932 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255432 9.944756 4.298642 5.639098 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557354 21 C 5.884140 3.517132 5.730076 4.167353 1.340747 22 C 1.712500 6.014035 10.144195 5.040062 5.810710 23 C 7.506174 3.595281 1.342758 4.996791 4.854413 24 C 3.975697 7.624124 11.079011 5.079912 6.604521 25 C 7.016467 5.126422 6.190824 3.986298 2.087577 26 C 4.702662 8.726616 12.394467 6.453867 7.753609 27 C 4.966885 8.028019 10.984958 4.783218 6.665912 28 C 6.077046 9.995185 13.481953 7.370159 8.774993 29 C 6.285577 9.388992 12.192215 5.954593 7.826594 30 C 6.759460 10.295370 13.392633 7.158300 8.809848 31 C 8.183992 11.681753 14.639203 8.382563 10.049987 32 H 2.797390 2.360486 6.093245 3.311205 4.052524 33 H 3.241209 3.883500 7.410339 2.566105 2.075254 34 H 3.293685 2.292898 6.379516 3.357321 2.058593 35 H 4.400850 4.958009 6.931436 2.533733 5.181286 36 H 4.822379 3.916893 5.456267 3.126044 5.120309 37 H 3.893474 4.630877 7.088347 3.855179 5.911134 38 H 5.144975 4.566560 6.340466 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832429 40 H 6.973154 2.577306 2.611602 5.841861 5.044625 41 H 8.347284 5.199720 2.601035 4.762156 5.368723 42 H 5.781109 3.094363 5.749222 4.832961 2.128620 43 H 2.449356 6.825211 11.106873 6.073357 6.613653 44 H 7.958075 6.127099 6.627595 4.578431 3.128764 45 H 4.435177 8.713837 12.651423 6.959220 8.009392 46 H 4.893491 7.393837 10.047836 3.847203 5.988055 47 H 6.780615 10.862499 14.484504 8.413445 9.693092 48 H 7.109494 9.856987 12.293007 6.111573 8.124915 6 7 8 9 10 6 N 0.000000 7 N 5.117254 0.000000 8 N 6.985556 2.255301 0.000000 9 N 7.603008 10.710001 12.826154 0.000000 10 C 3.191379 2.945080 4.383164 10.308545 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572427 2.419651 3.596791 10.386233 1.549796 13 C 4.631541 3.311428 4.125999 11.733797 1.531782 14 C 3.005294 5.365030 6.865300 10.069504 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152562 4.298458 12.859312 2.570148 17 C 5.440899 3.591817 4.417905 12.085277 2.544956 18 C 1.375836 5.982774 7.794074 6.859193 4.382548 19 C 6.832323 5.042351 4.745348 14.146975 3.860725 20 C 6.783245 4.579111 4.853180 13.434526 3.840059 21 C 6.065905 2.199277 1.324150 12.361963 3.507351 22 C 2.314976 6.420942 7.943364 7.767970 4.753125 23 C 7.360894 5.196004 4.986909 14.384491 4.326827 24 C 2.449015 6.709761 8.678925 5.391732 5.485056 25 C 6.431146 1.323528 1.353623 11.833971 4.039403 26 C 3.734808 7.910122 9.799653 4.832235 6.781905 27 C 2.828077 6.496643 8.632903 4.832435 5.530960 28 C 4.870238 8.772305 10.743646 3.509834 7.876987 29 C 4.212187 7.516901 9.686854 3.509830 6.824575 30 C 5.063535 8.599048 10.694617 2.592084 7.898134 31 C 6.457914 9.733792 11.846730 1.163544 9.214389 32 H 3.327943 4.925373 5.933719 10.930033 2.141516 33 H 2.999971 2.717625 4.209001 9.419743 2.165626 34 H 4.023517 3.298860 3.917513 11.049610 2.202773 35 H 2.764483 5.292404 7.051504 9.268910 2.819165 36 H 4.039536 5.460259 6.747592 11.021683 2.763189 37 H 3.252028 6.374522 7.830229 10.137568 3.497063 38 H 3.752561 1.945066 4.033506 9.616010 1.929756 39 H 5.199207 3.495494 4.751157 11.358110 2.709281 40 H 7.576733 5.867556 5.275036 15.005669 4.724237 41 H 7.518901 5.168298 5.456332 13.820844 4.711611 42 H 6.403647 3.227065 2.154215 12.974376 3.908375 43 H 3.358867 7.255821 8.682849 7.738120 5.766215 44 H 7.142480 2.102567 2.149698 12.020997 4.873412 45 H 4.093912 8.330784 10.071927 5.636191 7.082130 46 H 2.452409 5.729212 7.918475 5.653347 4.739160 47 H 5.836999 9.733491 11.646475 3.491130 8.862299 48 H 4.845972 7.645828 9.865054 3.491060 7.149340 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486854 17 C 3.561091 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404552 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851223 5.829260 20 C 4.740912 4.791951 2.440275 4.675106 6.152066 21 C 4.803878 2.523854 3.402188 5.991625 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183260 6.522172 24 C 4.924596 5.528368 6.982788 5.318047 3.578056 25 C 5.570262 3.465740 4.006574 6.469775 6.135909 26 C 6.154007 6.680763 8.288422 6.583148 4.722123 27 C 5.200802 5.764157 6.971633 5.365765 4.115869 28 C 7.344292 7.807703 9.382834 7.655804 5.970290 29 C 6.562419 7.036366 8.237098 6.632475 5.501384 30 C 7.522429 7.965425 9.363146 7.679893 6.298551 31 C 8.895586 9.288193 10.656931 8.982954 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745510 1.088790 2.860912 4.219360 3.077382 35 H 2.164019 4.187899 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635894 6.479564 41 H 5.624140 5.704418 3.426537 5.380064 7.007162 42 H 4.969630 2.862384 3.711722 6.238510 5.568647 43 H 4.949647 5.364375 7.153398 5.830689 3.498193 44 H 6.419480 4.448488 4.798622 7.183240 6.978317 45 H 6.339666 6.867376 8.570081 6.883509 4.849147 46 H 4.547175 5.149611 6.111833 4.615929 3.709169 47 H 8.285592 8.719485 10.374908 8.627788 6.868246 48 H 7.027726 7.464129 8.476823 6.967842 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440333 4.090189 6.840849 4.147676 4.709688 22 C 6.648725 7.243265 1.373378 8.011597 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709851 1.467735 9.232579 9.085671 25 C 4.603357 4.080346 7.279773 5.198590 4.728396 26 C 9.106826 9.076650 2.508191 10.473586 10.449516 27 C 8.053825 7.461042 2.478592 9.350850 8.835715 28 C 10.293233 10.057261 3.777471 11.649735 11.440154 29 C 9.370147 8.619759 3.758572 10.646901 9.980088 30 C 10.414490 9.856388 4.267150 11.731823 11.230967 31 C 11.754093 11.065238 5.695663 13.054485 12.426881 32 H 2.755098 3.857363 4.315327 3.989273 4.830684 33 H 4.123354 4.468656 3.613359 5.446781 5.718558 34 H 2.909062 4.160998 4.714491 4.188936 5.155749 35 H 4.550464 3.809563 4.075326 5.572133 4.968425 36 H 3.361556 2.986911 5.339842 4.148428 3.837466 37 H 4.552372 4.617141 4.323422 5.521531 5.573072 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857443 3.404513 1.084608 42 H 3.348585 4.590959 7.110549 3.981122 5.089852 43 H 7.567558 8.279112 2.219712 8.922198 9.548594 44 H 5.484118 4.605306 7.995033 5.958819 5.139718 45 H 9.245920 9.484269 2.740926 10.618172 10.833798 46 H 7.275073 6.488351 2.666107 8.525880 7.851141 47 H 11.234541 11.094393 4.655270 12.600881 12.476670 48 H 9.697488 8.689226 4.628207 10.915650 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711895 8.835276 0.000000 24 C 7.860925 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229770 8.000722 0.000000 26 C 8.956966 3.029838 11.059243 1.403628 9.169884 27 C 7.984254 3.768231 9.670133 1.403630 7.769423 28 C 10.004166 4.411477 12.148412 2.425153 10.005282 29 C 9.140222 4.951303 10.892676 2.426029 8.734042 30 C 10.089612 5.212501 12.076071 2.799649 9.809713 31 C 11.325037 6.617338 13.335417 4.228188 10.895681 32 H 4.797984 4.233725 4.857403 5.688928 5.924691 33 H 3.247192 3.775440 6.101288 4.632158 3.889984 34 H 2.645731 4.498243 5.139479 5.982710 4.132621 35 H 6.304935 4.871677 5.719033 4.864286 6.452186 36 H 5.961836 5.803171 4.322747 6.375334 6.415582 37 H 6.876247 4.697689 5.948853 5.370254 7.496908 38 H 3.670966 5.579698 5.075818 5.536911 3.128997 39 H 4.553980 7.206640 3.374994 7.310130 4.102673 40 H 4.638237 8.531015 2.164101 9.965673 5.933371 41 H 5.519541 9.390192 2.146743 9.746185 5.203543 42 H 1.080768 6.923091 4.803476 8.248600 3.149764 43 H 7.584809 1.081203 9.808189 2.945843 8.443517 44 H 3.135220 8.478619 5.778381 8.579184 1.081219 45 H 9.135702 2.738507 11.322701 2.164575 9.573095 46 H 7.326386 4.029117 8.748949 2.148171 7.002369 47 H 10.886909 5.076503 13.148641 3.409850 10.947488 48 H 9.442716 5.892873 11.027648 3.411086 8.807762 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732457 4.912497 6.826568 6.151806 7.009418 34 H 7.025622 6.429339 8.245559 7.742256 8.564307 35 H 6.188035 4.660913 7.125909 5.841563 6.979946 36 H 7.661233 6.340432 8.715633 7.574487 8.680468 37 H 6.510341 5.573554 7.606835 6.817814 7.743599 38 H 6.875137 5.164602 7.722431 6.240706 7.449134 39 H 8.704194 6.881851 9.575603 7.946619 9.241727 40 H 11.150186 10.190973 12.375733 11.515071 12.545959 41 H 11.133133 9.364073 12.047985 10.426529 11.729434 42 H 9.279993 8.532268 10.409103 9.746166 10.623592 43 H 2.927460 4.311194 4.259347 5.312273 5.292579 44 H 9.751023 8.197536 10.478138 9.043682 10.156616 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324342 3.300742 0.000000 34 H 9.927287 2.577936 1.778456 0.000000 35 H 8.219182 3.061659 4.289984 4.727909 0.000000 36 H 9.955373 2.501115 4.743217 4.519873 1.775655 37 H 9.049430 2.483798 4.906071 4.855774 1.774296 38 H 8.614381 4.033245 2.566967 3.473979 3.487210 39 H 10.381479 4.310806 4.507701 4.621126 3.491359 40 H 13.895617 4.521079 6.125970 4.662369 6.452092 41 H 12.859538 5.808995 6.569865 6.159166 5.525973 42 H 11.906827 4.727135 3.640899 2.544183 6.712125 43 H 6.626588 5.172264 4.590858 5.263722 5.934400 44 H 11.148275 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842585 5.943772 7.048324 6.647931 46 H 4.597579 5.563232 4.414577 5.917215 3.817505 47 H 2.673750 8.957179 7.721312 9.091388 8.142052 48 H 2.673390 8.041716 6.638644 8.268500 6.066439 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672888 2.394300 0.000000 40 H 4.960384 6.180205 6.006814 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303223 42 H 6.195802 7.016221 4.496617 5.224567 4.234964 43 H 6.849167 5.674822 6.556666 8.261322 9.376366 44 H 7.091788 8.242651 3.647722 4.459273 6.724882 45 H 7.970261 6.712418 7.409653 9.223316 11.207300 46 H 5.513773 4.974126 4.243887 5.854391 9.416676 47 H 9.700539 8.515494 8.757879 10.637965 13.290574 48 H 7.821970 7.237313 6.325808 7.910763 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989442 0.000000 43 H 10.433083 7.587727 0.000000 44 H 5.408651 4.166922 9.274815 0.000000 45 H 11.589751 9.338252 2.281048 10.236599 0.000000 46 H 8.334831 7.937007 4.777706 7.401961 4.298911 47 H 13.105120 11.247262 4.716002 11.429506 2.459395 48 H 10.352026 10.137718 6.332128 8.997107 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352473728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809904365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1923. Iteration 1 A*A^-1 deviation from orthogonality is 5.39D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001219 -0.000001762 -0.000001527 2 9 0.000000831 -0.000001221 0.000001041 3 9 -0.000000681 0.000000876 0.000002731 4 8 -0.000000556 0.000000753 0.000000490 5 7 0.000000403 -0.000000621 0.000002326 6 7 0.000000150 -0.000000130 -0.000001389 7 7 -0.000000234 0.000000212 0.000002663 8 7 0.000000296 -0.000000377 0.000004023 9 7 -0.000000797 0.000001271 -0.000003459 10 6 0.000000036 -0.000000030 0.000000691 11 6 0.000000190 -0.000000133 -0.000000602 12 6 0.000000553 -0.000000723 0.000001218 13 6 -0.000000159 0.000000295 0.000001047 14 6 -0.000000369 0.000000511 -0.000001281 15 6 0.000000455 -0.000000643 -0.000001024 16 6 0.000000189 -0.000000412 0.000001511 17 6 -0.000000890 0.000001113 0.000001432 18 6 0.000000474 -0.000000742 -0.000001911 19 6 0.000000066 -0.000000183 0.000001868 20 6 -0.000001038 0.000001320 0.000002078 21 6 0.000000648 -0.000000953 0.000003207 22 6 0.000001192 -0.000001571 -0.000001878 23 6 -0.000000462 0.000000721 0.000002132 24 6 0.000000285 -0.000000280 -0.000002216 25 6 -0.000000278 0.000000177 0.000003823 26 6 0.000000690 -0.000000759 -0.000002836 27 6 -0.000000379 0.000000635 -0.000002021 28 6 0.000000291 -0.000000359 -0.000003215 29 6 -0.000000558 0.000000979 -0.000002147 30 6 -0.000000219 0.000000561 -0.000002933 31 6 -0.000000838 0.000000834 -0.000003050 32 1 0.000000544 -0.000000737 -0.000000570 33 1 0.000000545 -0.000000799 0.000000897 34 1 0.000000927 -0.000001392 0.000001105 35 1 -0.000000739 0.000001089 -0.000001320 36 1 -0.000000590 0.000000842 -0.000000895 37 1 -0.000000225 0.000000365 -0.000002096 38 1 -0.000000614 0.000000841 0.000001322 39 1 -0.000001162 0.000001609 0.000001377 40 1 0.000000463 -0.000000696 0.000002037 41 1 -0.000001476 0.000002004 0.000002311 42 1 0.000001005 -0.000001520 0.000003156 43 1 0.000001589 -0.000002107 -0.000002239 44 1 -0.000000594 0.000000710 0.000004269 45 1 0.000001072 -0.000001462 -0.000003067 46 1 -0.000000651 0.000000961 -0.000001453 47 1 0.000000576 -0.000000751 -0.000003617 48 1 -0.000001181 0.000001682 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004269 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000036 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 2.73D-11 DEPred=-1.83D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.73369982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 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0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.941124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632396 2.627215 2 9 0 -3.562713 -1.019381 1.751033 3 9 0 -6.953514 -0.906453 -1.481372 4 8 0 -0.769920 0.276111 -1.203133 5 7 0 -2.139439 1.986225 0.764301 6 7 0 1.556492 -1.068168 0.257568 7 7 0 -1.855709 2.696805 -0.348961 8 7 0 -3.726991 3.486223 0.631600 9 7 0 8.614114 0.926891 -1.746290 10 6 0 -1.497959 -0.215969 -0.101472 11 6 0 -0.872974 -1.582257 0.305328 12 6 0 -1.382464 0.793791 1.068534 13 6 0 -2.971775 -0.418667 -0.466350 14 6 0 -0.802249 -2.536032 -0.888546 15 6 0 0.489478 -1.405541 0.914393 16 6 0 -3.934363 -0.804107 0.467468 17 6 0 -3.417758 -0.207630 -1.772131 18 6 0 2.656129 -0.963926 1.077845 19 6 0 -5.274466 -0.974706 0.158364 20 6 0 -4.752266 -0.367610 -2.134338 21 6 0 -3.261618 2.458909 1.325449 22 6 0 2.412123 -1.233204 2.402276 23 6 0 -5.660254 -0.748760 -1.156395 24 6 0 3.943305 -0.572075 0.491433 25 6 0 -2.836564 3.584769 -0.383152 26 6 0 5.139766 -0.644773 1.221752 27 6 0 3.983318 -0.109686 -0.833245 28 6 0 6.342741 -0.258790 0.652451 29 6 0 5.180895 0.277455 -1.414421 30 6 0 6.368254 0.205848 -0.671533 31 6 0 7.606026 0.603069 -1.263865 32 1 0 -1.530806 -2.008697 1.069483 33 1 0 -0.332048 1.063923 1.199477 34 1 0 -1.766354 0.383444 2.001115 35 1 0 -0.133949 -2.135080 -1.652018 36 1 0 -1.794049 -2.674808 -1.326887 37 1 0 -0.424302 -3.510989 -0.570031 38 1 0 -0.985776 1.225697 -1.277579 39 1 0 -2.686401 0.084250 -2.517600 40 1 0 -5.988679 -1.270766 0.917968 41 1 0 -5.088648 -0.201833 -3.152051 42 1 0 -3.687813 2.036060 2.224123 43 1 0 3.095439 -1.208829 3.239823 44 1 0 -2.900904 4.328217 -1.165571 45 1 0 5.137317 -1.016780 2.241277 46 1 0 3.057943 -0.056495 -1.396675 47 1 0 7.264295 -0.319367 1.222351 48 1 0 5.204625 0.636906 -2.438233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545430 4.266742 6.301802 0.000000 5 N 4.998356 3.468864 6.048632 2.944634 0.000000 6 N 2.562168 5.332831 8.687363 3.058256 4.821411 7 N 5.869610 4.597160 6.344560 2.787168 1.350844 8 N 7.094669 4.645492 5.845571 4.734484 2.188133 9 N 9.345172 12.817736 15.677448 9.422242 11.093429 10 C 3.815716 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105091 6.373537 2.395748 3.814270 12 C 3.593724 2.916657 6.358416 2.409081 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826798 14 C 3.952746 4.109473 6.391013 2.829869 4.997078 15 C 1.749150 4.155639 7.834980 2.982944 4.293927 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233385 3.618375 3.615863 2.751147 3.588953 18 C 2.536710 6.255418 9.944754 4.298647 5.639075 19 C 6.554955 2.338522 2.347892 4.869204 4.354614 20 C 7.394584 4.115331 2.358433 4.140121 4.557358 21 C 5.884162 3.517142 5.730097 4.167360 1.340747 22 C 1.712500 6.014026 10.144193 5.040080 5.810714 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624105 11.079009 5.079909 6.604478 25 C 7.016497 5.126426 6.190835 3.986302 2.087577 26 C 4.702662 8.726604 12.394466 6.453874 7.753595 27 C 4.966883 8.027990 10.984953 4.783192 6.665819 28 C 6.077045 9.995169 13.481953 7.370160 8.774963 29 C 6.285575 9.388960 12.192211 5.954566 7.826495 30 C 6.759458 10.295344 13.392630 7.158286 8.809778 31 C 8.183989 11.681725 14.639200 8.382546 10.049909 32 H 2.797386 2.360488 6.093240 3.311205 4.052526 33 H 3.241242 3.883499 7.410340 2.566109 2.075254 34 H 3.293706 2.292895 6.379513 3.357322 2.058593 35 H 4.400836 4.958020 6.931459 2.533732 5.181287 36 H 4.822369 3.916912 5.456283 3.126032 5.120311 37 H 3.893450 4.630883 7.088355 3.855178 5.911134 38 H 5.145002 4.566560 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331851 3.832434 40 H 6.973148 2.577305 2.611601 5.841861 5.044626 41 H 8.347288 5.199720 2.601035 4.762155 5.368728 42 H 5.781127 3.094380 5.749251 4.832970 2.128620 43 H 2.449358 6.825202 11.106871 6.073377 6.613662 44 H 7.958105 6.127102 6.627605 4.578434 3.128764 45 H 4.435177 8.713832 12.651423 6.959238 8.009412 46 H 4.893488 7.393802 10.047830 3.847158 5.987930 47 H 6.780615 10.862487 14.484505 8.413452 9.693079 48 H 7.109492 9.856950 12.293002 6.111533 8.124787 6 7 8 9 10 6 N 0.000000 7 N 5.117227 0.000000 8 N 6.985527 2.255300 0.000000 9 N 7.603008 10.709917 12.826045 0.000000 10 C 3.191367 2.945078 4.383173 10.308519 0.000000 11 C 2.483722 4.438946 5.825922 10.025458 1.556547 12 C 3.572397 2.419652 3.596792 10.386169 1.549796 13 C 4.631534 3.311427 4.126017 11.733780 1.531782 14 C 3.005305 5.365027 6.865313 10.069531 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501207 4.152559 4.298474 12.859291 2.570149 17 C 5.440898 3.591818 4.417930 12.085270 2.544956 18 C 1.375835 5.982759 7.794048 6.859192 4.382542 19 C 6.832318 5.042348 4.745369 14.146959 3.860726 20 C 6.783246 4.579111 4.853209 13.434524 3.840060 21 C 6.065874 2.199277 1.324150 12.361863 3.507359 22 C 2.314976 6.420955 7.943363 7.767966 4.753131 23 C 7.360892 5.196002 4.986935 14.384484 4.326827 24 C 2.449016 6.709725 8.678876 5.391731 5.485043 25 C 6.431119 1.323528 1.353623 11.833871 4.039408 26 C 3.734805 7.910117 9.799633 4.832235 6.781902 27 C 2.828081 6.496549 8.632798 4.832434 5.530929 28 C 4.870236 8.772282 10.743605 3.509834 7.876979 29 C 4.212190 7.516798 9.686735 3.509828 6.824544 30 C 5.063536 8.598981 10.694531 2.592083 7.898113 31 C 6.457914 9.733715 11.846631 1.163544 9.214365 32 H 3.327944 4.925372 5.933727 10.930035 2.141515 33 H 2.999932 2.717628 4.208997 9.419668 2.165626 34 H 4.023487 3.298860 3.917513 11.049548 2.202772 35 H 2.764490 5.292403 7.051519 9.268935 2.819167 36 H 4.039544 5.460253 6.747610 11.021706 2.763187 37 H 3.252051 6.374520 7.830240 10.137619 3.497063 38 H 3.752548 1.945064 4.033511 9.615970 1.929756 39 H 5.199208 3.495496 4.751180 11.358108 2.709280 40 H 7.576727 5.867552 5.275053 15.005650 4.724238 41 H 7.518904 5.168299 5.456362 13.820850 4.711612 42 H 6.403617 3.227065 2.154214 12.974276 3.908387 43 H 3.358867 7.255840 8.682851 7.738113 5.766223 44 H 7.142456 2.102567 2.149697 12.020894 4.873416 45 H 4.093904 8.330814 10.071945 5.636192 7.082137 46 H 2.452418 5.729079 7.918339 5.653346 4.739116 47 H 5.836996 9.733488 11.646453 3.491131 8.862296 48 H 4.845977 7.645689 9.864900 3.491059 7.149299 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827333 4.486851 17 C 3.561090 3.635195 1.395888 3.611519 4.890694 18 C 3.665199 4.404530 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851236 5.829258 20 C 4.740912 4.791953 2.440275 4.675114 6.152068 21 C 4.803883 2.523855 3.402204 5.991637 5.401265 22 C 3.912913 4.504050 6.154579 4.781114 2.437224 23 C 5.074387 5.062535 2.795182 5.183271 6.522172 24 C 4.924596 5.528331 6.982780 5.318059 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135909 26 C 6.154003 6.680750 8.288421 6.583142 4.722121 27 C 5.200806 5.764082 6.971614 5.365804 4.115871 28 C 7.344290 7.807678 9.382829 7.655807 5.970288 29 C 6.562424 7.036288 8.237078 6.632516 5.501386 30 C 7.522430 7.965370 9.363133 7.679916 6.298551 31 C 8.895587 9.288133 10.656916 8.982979 7.708734 32 H 1.094772 2.806411 2.638820 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188151 2.618097 34 H 2.745507 1.088790 2.860910 4.219359 3.077371 35 H 2.164018 4.187896 3.522093 1.090998 2.739954 36 H 2.169371 4.235401 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728878 39 H 3.746289 3.881244 2.131194 3.615207 4.907571 40 H 5.161666 5.049979 3.426969 5.635908 6.479560 41 H 5.624140 5.704420 3.426538 5.380071 7.007165 42 H 4.969639 2.862386 3.711743 6.238527 5.568642 43 H 4.949648 5.364382 7.153402 5.830683 3.498193 44 H 6.419482 4.448489 4.798629 7.183245 6.978318 45 H 6.339658 6.867389 8.570085 6.883485 4.849141 46 H 4.547183 5.149510 6.111806 4.615991 3.709174 47 H 8.285588 8.719473 10.374907 8.627781 6.868243 48 H 7.027733 7.464031 8.476796 6.967898 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620626 6.751774 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440348 4.090209 6.840821 4.147693 4.709710 22 C 6.648721 7.243272 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881121 7.709851 1.467735 9.232570 9.085673 25 C 4.603363 4.080360 7.279754 5.198598 4.728410 26 C 9.106820 9.076654 2.508191 10.473581 10.449520 27 C 8.053803 7.461034 2.478592 9.350835 8.835711 28 C 10.293224 10.057263 3.777470 11.649727 11.440158 29 C 9.370124 8.619751 3.758572 10.646884 9.980085 30 C 10.414473 9.856384 4.267149 11.731810 11.230967 31 C 11.754074 11.065233 5.695662 13.054470 12.426880 32 H 2.755095 3.857356 4.315326 3.989269 4.830677 33 H 4.123354 4.468658 3.613332 5.446780 5.718561 34 H 2.909058 4.160996 4.714466 4.188932 5.155747 35 H 4.550479 3.809579 4.075327 5.572151 4.968445 36 H 3.361573 2.986911 5.339844 4.148448 3.837472 37 H 4.552378 4.617143 4.323434 5.521539 5.573075 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348608 4.590983 7.110518 3.981148 5.089880 43 H 7.567554 8.279120 2.219712 8.922192 9.548599 44 H 5.484123 4.605319 7.995017 5.958825 5.139731 45 H 9.245919 9.484276 2.740924 10.618170 10.833803 46 H 7.275047 6.488337 2.666108 8.525861 7.851134 47 H 11.234535 11.094398 4.655269 12.600875 12.476675 48 H 9.697460 8.689213 4.628207 10.915629 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711916 8.835276 0.000000 24 C 7.860875 2.536322 9.745507 0.000000 25 C 2.089868 7.649849 5.229780 8.000680 0.000000 26 C 8.956944 3.029839 11.059242 1.403628 9.169874 27 C 7.984155 3.768228 9.670125 1.403630 7.769322 28 C 10.004125 4.411476 12.148410 2.425152 10.005251 29 C 9.140112 4.951299 10.892668 2.426028 8.733928 30 C 10.089531 5.212498 12.076066 2.799648 9.809635 31 C 11.324945 6.617335 13.335411 4.228187 10.895590 32 H 4.797992 4.233723 4.857398 5.688929 5.924695 33 H 3.247188 3.775447 6.101289 4.632112 3.889984 34 H 2.645731 4.498239 5.139476 5.982672 4.132621 35 H 6.304947 4.871669 5.719054 4.864295 6.452195 36 H 5.961853 5.803168 4.322762 6.375344 6.415588 37 H 6.876256 4.697682 5.948860 5.370280 7.496914 38 H 3.670970 5.579717 5.075816 5.536897 3.129000 39 H 4.553999 7.206650 3.374994 7.310133 4.102688 40 H 4.638252 8.531006 2.164101 9.965662 5.933377 41 H 5.519565 9.390199 2.146743 9.746191 5.203560 42 H 1.080768 6.923080 4.803504 8.248548 3.149763 43 H 7.584808 1.081203 9.808188 2.945840 8.443530 44 H 3.135220 8.478631 5.778390 8.579144 1.081219 45 H 9.135714 2.738511 11.322701 2.164574 9.573122 46 H 7.326259 4.029113 8.748939 2.148172 7.002232 47 H 10.886886 5.076504 13.148641 3.409850 10.947478 48 H 9.442577 5.892869 11.027637 3.411086 8.807609 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732442 4.912403 6.826538 6.151711 7.009352 34 H 7.025606 6.429269 8.245531 7.742183 8.564253 35 H 6.188024 4.660954 7.125906 5.841605 6.979966 36 H 7.661227 6.340465 8.715634 7.574521 8.680487 37 H 6.510341 5.573621 7.606847 6.817884 7.743642 38 H 6.875142 5.164549 7.722426 6.240651 7.449103 39 H 8.704201 6.881846 9.575609 7.946615 9.241727 40 H 11.150177 10.190956 12.375723 11.515052 12.545943 41 H 11.133140 9.364076 12.047993 10.426534 11.729440 42 H 9.279966 8.532173 10.409058 9.746060 10.623510 43 H 2.927463 4.311186 4.259347 5.312264 5.292573 44 H 9.751016 8.197434 10.478110 9.043565 10.156538 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324270 3.300744 0.000000 34 H 9.927228 2.577937 1.778457 0.000000 35 H 8.219205 3.061658 4.289975 4.727906 0.000000 36 H 9.955394 2.501117 4.743213 4.519875 1.775655 37 H 9.049478 2.483796 4.906067 4.855771 1.774296 38 H 8.614344 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310799 4.507704 4.621124 3.491370 40 H 13.895599 4.521077 6.125969 4.662365 6.452111 41 H 12.859544 5.808988 6.569868 6.159164 5.525992 42 H 11.906735 4.727148 3.640893 2.544184 6.712140 43 H 6.626581 5.172263 4.590870 5.263722 5.934391 44 H 11.148182 6.857777 4.779967 5.184239 7.047472 45 H 4.583062 6.842577 5.943790 7.048332 6.647901 46 H 4.597578 5.563240 4.414452 5.917125 3.817576 47 H 2.673750 8.957176 7.721298 9.091372 8.142040 48 H 2.673389 8.041723 6.638526 8.268410 6.066499 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983676 4.822040 0.000000 39 H 3.134723 4.672885 2.394301 0.000000 40 H 4.960406 6.180214 6.006812 4.954214 0.000000 41 H 4.505687 6.274828 4.731284 2.501032 4.303223 42 H 6.195828 7.016235 4.496622 5.224589 4.234988 43 H 6.849162 5.674813 6.556688 8.261334 9.376356 44 H 7.091791 8.242656 3.647724 4.459288 6.724886 45 H 7.970238 6.712387 7.409678 9.223326 11.207295 46 H 5.513825 4.974223 4.243803 5.854380 9.416655 47 H 9.700531 8.515492 8.757884 10.637973 13.290566 48 H 7.822019 7.237405 6.325730 7.910754 11.840328 41 42 43 44 45 41 H 0.000000 42 H 5.989470 0.000000 43 H 10.433091 7.587718 0.000000 44 H 5.408667 4.166922 9.274832 0.000000 45 H 11.589758 9.338257 2.281061 10.236630 0.000000 46 H 8.334831 7.936888 4.777697 7.401822 4.298912 47 H 13.105129 11.247233 4.716004 11.429500 2.459396 48 H 10.352029 10.137586 6.332118 8.996946 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357158244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814589478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001402 -0.000001706 -0.000001162 2 9 0.000000931 -0.000001207 0.000001065 3 9 -0.000000623 0.000000899 0.000002713 4 8 -0.000000607 0.000000846 0.000000792 5 7 0.000000360 -0.000000392 0.000002315 6 7 0.000000064 -0.000000266 -0.000001461 7 7 -0.000000208 0.000000198 0.000002758 8 7 0.000000129 -0.000000621 0.000004265 9 7 -0.000000767 0.000001253 -0.000003443 10 6 -0.000000143 0.000000222 0.000000363 11 6 0.000000196 -0.000000488 -0.000000582 12 6 0.000000364 -0.000000809 0.000001200 13 6 -0.000000245 0.000000176 0.000001459 14 6 -0.000000391 0.000000726 -0.000001241 15 6 0.000000445 -0.000000540 -0.000001453 16 6 0.000000378 -0.000000291 0.000001050 17 6 -0.000000774 0.000001127 0.000001582 18 6 0.000000761 -0.000000552 -0.000001741 19 6 0.000000097 -0.000000191 0.000001881 20 6 -0.000000851 0.000001382 0.000001957 21 6 0.000000442 -0.000000840 0.000003220 22 6 0.000001097 -0.000001591 -0.000002085 23 6 -0.000000747 0.000000585 0.000002336 24 6 0.000000117 -0.000000330 -0.000002234 25 6 0.000000083 0.000000132 0.000003547 26 6 0.000000394 -0.000000781 -0.000002810 27 6 -0.000000377 0.000000488 -0.000001713 28 6 0.000000448 -0.000000317 -0.000003195 29 6 -0.000000754 0.000001019 -0.000002383 30 6 -0.000000337 0.000000451 -0.000002718 31 6 -0.000000471 0.000000964 -0.000003261 32 1 0.000000506 -0.000000753 -0.000000592 33 1 0.000000599 -0.000000855 0.000000859 34 1 0.000001014 -0.000001284 0.000001162 35 1 -0.000000771 0.000001041 -0.000001326 36 1 -0.000000589 0.000000836 -0.000000899 37 1 -0.000000194 0.000000328 -0.000002095 38 1 -0.000000597 0.000000753 0.000001271 39 1 -0.000001231 0.000001632 0.000001306 40 1 0.000000453 -0.000000695 0.000001997 41 1 -0.000001477 0.000002010 0.000002311 42 1 0.000001099 -0.000001605 0.000003110 43 1 0.000001492 -0.000002158 -0.000002226 44 1 -0.000000619 0.000000740 0.000004280 45 1 0.000001105 -0.000001396 -0.000003104 46 1 -0.000000674 0.000000937 -0.000001455 47 1 0.000000586 -0.000000716 -0.000003640 48 1 -0.000001117 0.000001640 -0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000060 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -1.50D-11 DEPred=-1.94D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.11403542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.977531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632332 2.627223 2 9 0 -3.562723 -1.019414 1.751015 3 9 0 -6.953493 -0.906476 -1.481422 4 8 0 -0.769917 0.276163 -1.203097 5 7 0 -2.139482 1.986225 0.764348 6 7 0 1.556504 -1.068157 0.257565 7 7 0 -1.855744 2.696832 -0.348896 8 7 0 -3.727071 3.486183 0.631634 9 7 0 8.614150 0.926775 -1.746334 10 6 0 -1.497962 -0.215944 -0.101453 11 6 0 -0.872965 -1.582234 0.305328 12 6 0 -1.382491 0.793798 1.068570 13 6 0 -2.971771 -0.418654 -0.466350 14 6 0 -0.802232 -2.535991 -0.888559 15 6 0 0.489486 -1.405512 0.914393 16 6 0 -3.934363 -0.804124 0.467450 17 6 0 -3.417744 -0.207599 -1.772132 18 6 0 2.656139 -0.963901 1.077844 19 6 0 -5.274461 -0.974736 0.158330 20 6 0 -4.752246 -0.367590 -2.134355 21 6 0 -3.261687 2.458870 1.325476 22 6 0 2.412127 -1.233150 2.402279 23 6 0 -5.660239 -0.748772 -1.156428 24 6 0 3.943320 -0.572075 0.491427 25 6 0 -2.836622 3.584770 -0.383096 26 6 0 5.139771 -0.644710 1.221767 27 6 0 3.983347 -0.109774 -0.833282 28 6 0 6.342750 -0.258756 0.652456 29 6 0 5.180930 0.277338 -1.414469 30 6 0 6.368279 0.205791 -0.671560 31 6 0 7.606057 0.602980 -1.263902 32 1 0 -1.530792 -2.008689 1.069478 33 1 0 -0.332081 1.063944 1.199524 34 1 0 -1.766382 0.383434 2.001143 35 1 0 -0.133942 -2.135019 -1.652030 36 1 0 -1.794033 -2.674775 -1.326896 37 1 0 -0.424269 -3.510947 -0.570060 38 1 0 -0.985783 1.225747 -1.277531 39 1 0 -2.686384 0.084305 -2.517589 40 1 0 -5.988678 -1.270819 0.917921 41 1 0 -5.088620 -0.201799 -3.152069 42 1 0 -3.687891 2.035992 2.224132 43 1 0 3.095440 -1.208766 3.239829 44 1 0 -2.900962 4.328230 -1.165503 45 1 0 5.137312 -1.016643 2.241319 46 1 0 3.057980 -0.056630 -1.396728 47 1 0 7.264297 -0.319285 1.222373 48 1 0 5.204671 0.636718 -2.438305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686015 0.000000 4 O 4.545400 4.266740 6.301803 0.000000 5 N 4.998321 3.468861 6.048629 2.944632 0.000000 6 N 2.562168 5.332847 8.687363 3.058262 4.821451 7 N 5.869569 4.597161 6.344564 2.787170 1.350844 8 N 7.094638 4.645475 5.845534 4.734473 2.188133 9 N 9.345175 12.817774 15.677452 9.422267 11.093537 10 C 3.815696 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105089 6.373535 2.395747 3.814271 12 C 3.593691 2.916656 6.358416 2.409079 1.444807 13 C 4.998472 2.372097 4.137929 2.423578 2.826794 14 C 3.952764 4.109461 6.390995 2.829874 4.997077 15 C 1.749151 4.155647 7.834980 2.982933 4.293934 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233375 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255437 9.944756 4.298640 5.639105 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394579 4.115330 2.358433 4.140122 4.557353 21 C 5.884134 3.517125 5.730067 4.167350 1.340747 22 C 1.712500 6.014038 10.144195 5.040056 5.810709 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624129 11.079011 5.079913 6.604533 25 C 7.016459 5.126419 6.190819 3.986296 2.087577 26 C 4.702662 8.726621 12.394467 6.453866 7.753617 27 C 4.966885 8.028027 10.984958 4.783223 6.665933 28 C 6.077046 9.995191 13.481954 7.370159 8.775005 29 C 6.285578 9.388999 12.192215 5.954599 7.826619 30 C 6.759461 10.295377 13.392633 7.158304 8.809867 31 C 8.183992 11.681761 14.639203 8.382568 10.050009 32 H 2.797392 2.360487 6.093246 3.311205 4.052524 33 H 3.241200 3.883500 7.410339 2.566103 2.075254 34 H 3.293679 2.292899 6.379518 3.357321 2.058593 35 H 4.400855 4.958006 6.931429 2.533733 5.181286 36 H 4.822382 3.916889 5.456262 3.126048 5.120308 37 H 3.893481 4.630876 7.088344 3.855179 5.911133 38 H 5.144966 4.566559 6.340467 0.976651 2.465485 39 H 6.427107 4.495236 4.501501 2.331855 3.832429 40 H 6.973156 2.577306 2.611602 5.841861 5.044624 41 H 8.347282 5.199720 2.601035 4.762156 5.368722 42 H 5.781105 3.094352 5.749209 4.832957 2.128620 43 H 2.449355 6.825214 11.106874 6.073350 6.613651 44 H 7.958066 6.127096 6.627591 4.578430 3.128764 45 H 4.435178 8.713841 12.651424 6.959217 8.009394 46 H 4.893491 7.393845 10.047836 3.847211 5.988081 47 H 6.780615 10.862504 14.484504 8.413445 9.693102 48 H 7.109495 9.856996 12.293007 6.111582 8.124945 6 7 8 9 10 6 N 0.000000 7 N 5.117262 0.000000 8 N 6.985565 2.255301 0.000000 9 N 7.603008 10.710024 12.826186 0.000000 10 C 3.191383 2.945080 4.383160 10.308552 0.000000 11 C 2.483722 4.438949 5.825912 10.025457 1.556548 12 C 3.572436 2.419651 3.596791 10.386251 1.549796 13 C 4.631542 3.311429 4.125991 11.733802 1.531782 14 C 3.005291 5.365031 6.865293 10.069497 2.546800 15 C 1.297597 4.891342 6.464363 8.861670 2.529222 16 C 5.501217 4.152562 4.298449 12.859317 2.570148 17 C 5.440898 3.591819 4.417896 12.085278 2.544956 18 C 1.375836 5.982778 7.794083 6.859193 4.382549 19 C 6.832325 5.042352 4.745338 14.146979 3.860725 20 C 6.783245 4.579113 4.853169 13.434526 3.840059 21 C 6.065914 2.199278 1.324149 12.361992 3.507347 22 C 2.314976 6.420938 7.943365 7.767970 4.753123 23 C 7.360894 5.196006 4.986898 14.384493 4.326827 24 C 2.449015 6.709771 8.678941 5.391733 5.485060 25 C 6.431153 1.323528 1.353623 11.833999 4.039401 26 C 3.734809 7.910127 9.799665 4.832235 6.781906 27 C 2.828076 6.496665 8.632928 4.832436 5.530967 28 C 4.870238 8.772315 10.743664 3.509834 7.876991 29 C 4.212186 7.516926 9.686883 3.509830 6.824583 30 C 5.063535 8.599066 10.694642 2.592084 7.898140 31 C 6.457914 9.733814 11.846760 1.163544 9.214395 32 H 3.327943 4.925373 5.933715 10.930032 2.141516 33 H 2.999983 2.717623 4.209002 9.419764 2.165625 34 H 4.023525 3.298860 3.917513 11.049627 2.202774 35 H 2.764481 5.292404 7.051497 9.268904 2.819164 36 H 4.039534 5.460261 6.747584 11.021677 2.763190 37 H 3.252022 6.374523 7.830223 10.137554 3.497063 38 H 3.752564 1.945067 4.033503 9.616021 1.929756 39 H 5.199206 3.495496 4.751148 11.358110 2.709282 40 H 7.576735 5.867557 5.275026 15.005674 4.724237 41 H 7.518899 5.168300 5.456320 13.820842 4.711611 42 H 6.403656 3.227065 2.154215 12.974405 3.908370 43 H 3.358867 7.255815 8.682850 7.738121 5.766212 44 H 7.142487 2.102568 2.149698 12.021026 4.873411 45 H 4.093913 8.330783 10.071933 5.636191 7.082130 46 H 2.452408 5.729239 7.918503 5.653348 4.739169 47 H 5.836999 9.733498 11.646490 3.491130 8.862301 48 H 4.845971 7.645858 9.865089 3.491061 7.149349 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827319 4.486855 17 C 3.561090 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404558 5.861331 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851219 5.829261 20 C 4.740911 4.791952 2.440275 4.675102 6.152065 21 C 4.803875 2.523854 3.402181 5.991619 5.401272 22 C 3.912913 4.504046 6.154575 4.781121 2.437224 23 C 5.074385 5.062535 2.795182 5.183256 6.522172 24 C 4.924596 5.528378 6.982790 5.318043 3.578056 25 C 5.570261 3.465739 4.006570 6.469772 6.135909 26 C 6.154007 6.680770 8.288423 6.583147 4.722124 27 C 5.200801 5.764174 6.971637 5.365757 4.115868 28 C 7.344293 7.807713 9.382836 7.655801 5.970290 29 C 6.562419 7.036384 8.237103 6.632467 5.501383 30 C 7.522429 7.965440 9.363150 7.679887 6.298551 31 C 8.895586 9.288210 10.656935 8.982947 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188158 2.618107 34 H 2.745511 1.088790 2.860914 4.219361 3.077384 35 H 2.164019 4.187900 3.522076 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728870 39 H 3.746292 3.881243 2.131195 3.615206 4.907566 40 H 5.161664 5.049980 3.426969 5.635890 6.479565 41 H 5.624139 5.704418 3.426537 5.380060 7.007160 42 H 4.969626 2.862383 3.711712 6.238502 5.568648 43 H 4.949647 5.364373 7.153397 5.830691 3.498193 44 H 6.419478 4.448488 4.798618 7.183237 6.978317 45 H 6.339667 6.867378 8.570082 6.883512 4.849148 46 H 4.547174 5.149632 6.111838 4.615918 3.709167 47 H 8.285592 8.719493 10.374910 8.627787 6.868246 48 H 7.027725 7.464151 8.476828 6.967831 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440324 4.090181 6.840859 4.147667 4.709679 22 C 6.648727 7.243263 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881136 7.709850 1.467735 9.232582 9.085670 25 C 4.603353 4.080342 7.279778 5.198586 4.728391 26 C 9.106829 9.076649 2.508192 10.473588 10.449515 27 C 8.053829 7.461042 2.478592 9.350854 8.835714 28 C 10.293237 10.057260 3.777471 11.649738 11.440153 29 C 9.370152 8.619760 3.758572 10.646905 9.980088 30 C 10.414495 9.856388 4.267150 11.731826 11.230966 31 C 11.754098 11.065239 5.695663 13.054489 12.426880 32 H 2.755099 3.857364 4.315327 3.989274 4.830685 33 H 4.123354 4.468655 3.613367 5.446781 5.718558 34 H 2.909063 4.161000 4.714498 4.188938 5.155751 35 H 4.550459 3.809557 4.075326 5.572127 4.968418 36 H 3.361551 2.986910 5.339841 4.148423 3.837462 37 H 4.552371 4.617139 4.323418 5.521529 5.573069 38 H 3.982394 2.865928 4.858595 5.029571 4.178411 39 H 3.355177 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651742 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348573 4.590948 7.110559 3.981108 5.089840 43 H 7.567559 8.279109 2.219712 8.922199 9.548592 44 H 5.484115 4.605302 7.995038 5.958816 5.139714 45 H 9.245922 9.484267 2.740926 10.618174 10.833797 46 H 7.275079 6.488352 2.666107 8.525884 7.851141 47 H 11.234544 11.094392 4.655270 12.600883 12.476669 48 H 9.697494 8.689228 4.628206 10.915654 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711886 8.835277 0.000000 24 C 7.860940 2.536322 9.745511 0.000000 25 C 2.089868 7.649839 5.229765 8.000734 0.000000 26 C 8.956979 3.029838 11.059243 1.403628 9.169893 27 C 7.984278 3.768231 9.670134 1.403630 7.769447 28 C 10.004182 4.411477 12.148413 2.425153 10.005295 29 C 9.140249 4.951304 10.892677 2.426029 8.734069 30 C 10.089636 5.212502 12.076072 2.799649 9.809735 31 C 11.325064 6.617339 13.335419 4.228189 10.895707 32 H 4.797980 4.233726 4.857404 5.688928 5.924689 33 H 3.247195 3.775439 6.101288 4.632171 3.889984 34 H 2.645732 4.498243 5.139481 5.982720 4.132621 35 H 6.304930 4.871679 5.719026 4.864284 6.452182 36 H 5.961828 5.803172 4.322742 6.375332 6.415579 37 H 6.876242 4.697691 5.948850 5.370247 7.496906 38 H 3.670964 5.579693 5.075818 5.536915 3.128995 39 H 4.553974 7.206636 3.374994 7.310128 4.102669 40 H 4.638228 8.531017 2.164101 9.965677 5.933367 41 H 5.519533 9.390190 2.146743 9.746183 5.203538 42 H 1.080768 6.923095 4.803463 8.248616 3.149764 43 H 7.584811 1.081203 9.808189 2.945843 8.443514 44 H 3.135220 8.478617 5.778377 8.579196 1.081219 45 H 9.135707 2.738507 11.322701 2.164575 9.573097 46 H 7.326413 4.029117 8.748951 2.148171 7.002398 47 H 10.886924 5.076503 13.148642 3.409850 10.947499 48 H 9.442748 5.892874 11.027649 3.411086 8.807796 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134501 8.076438 7.512864 8.386325 33 H 5.732466 4.912518 6.826580 6.151828 7.009436 34 H 7.025629 6.429355 8.245568 7.742274 8.564321 35 H 6.188035 4.660905 7.125908 5.841554 6.979941 36 H 7.661233 6.340426 8.715631 7.574479 8.680464 37 H 6.510338 5.573539 7.606828 6.817798 7.743587 38 H 6.875137 5.164613 7.722435 6.240719 7.449143 39 H 8.704192 6.881851 9.575601 7.946619 9.241726 40 H 11.150189 10.190977 12.375737 11.515075 12.545963 41 H 11.133130 9.364071 12.047982 10.426527 11.729432 42 H 9.280007 8.532291 10.409121 9.746192 10.623616 43 H 2.927461 4.311195 4.259348 5.312274 5.292580 44 H 9.751030 8.197559 10.478151 9.043710 10.156639 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324361 3.300742 0.000000 34 H 9.927303 2.577936 1.778456 0.000000 35 H 8.219177 3.061659 4.289987 4.727911 0.000000 36 H 9.955367 2.501114 4.743218 4.519873 1.775655 37 H 9.049417 2.483799 4.906073 4.855775 1.774296 38 H 8.614391 4.033245 2.566965 3.473979 3.487209 39 H 10.381478 4.310807 4.507701 4.621127 3.491354 40 H 13.895621 4.521080 6.125970 4.662371 6.452087 41 H 12.859535 5.808996 6.569865 6.159168 5.525965 42 H 11.906854 4.727129 3.640901 2.544183 6.712118 43 H 6.626590 5.172265 4.590855 5.263721 5.934403 44 H 11.148301 6.857773 4.779965 5.184239 7.047461 45 H 4.583062 6.842586 5.943774 7.048326 6.647936 46 H 4.597579 5.563231 4.414604 5.917234 3.817492 47 H 2.673750 8.957179 7.721321 9.091395 8.142053 48 H 2.673390 8.041715 6.638670 8.268520 6.066427 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983689 4.822041 0.000000 39 H 3.134735 4.672886 2.394301 0.000000 40 H 4.960377 6.180203 6.006814 4.954214 0.000000 41 H 4.505682 6.274822 4.731284 2.501031 4.303223 42 H 6.195791 7.016215 4.496614 5.224559 4.234950 43 H 6.849168 5.674825 6.556659 8.261318 9.376369 44 H 7.091786 8.242649 3.647721 4.459270 6.724879 45 H 7.970264 6.712420 7.409650 9.223314 11.207303 46 H 5.513763 4.974107 4.243903 5.854392 9.416680 47 H 9.700538 8.515490 8.757880 10.637963 13.290577 48 H 7.821960 7.237294 6.325825 7.910764 11.840355 41 42 43 44 45 41 H 0.000000 42 H 5.989431 0.000000 43 H 10.433080 7.587732 0.000000 44 H 5.408646 4.166922 9.274811 0.000000 45 H 11.589749 9.338260 2.281048 10.236599 0.000000 46 H 8.334829 7.937032 4.777707 7.401990 4.298911 47 H 13.105117 11.247279 4.716002 11.429516 2.459395 48 H 10.352024 10.137749 6.332130 8.997142 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352671649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810101927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1293. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2394 720. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001150 -0.000001800 -0.000001647 2 9 0.000000756 -0.000001220 0.000000944 3 9 -0.000000778 0.000000856 0.000002717 4 8 -0.000000507 0.000000724 0.000000371 5 7 0.000000385 -0.000000711 0.000002351 6 7 0.000000296 -0.000000037 -0.000001349 7 7 -0.000000197 0.000000151 0.000002680 8 7 0.000000440 -0.000000277 0.000003879 9 7 -0.000000879 0.000001266 -0.000003436 10 6 0.000000028 -0.000000155 0.000000820 11 6 0.000000123 0.000000059 -0.000000621 12 6 0.000000620 -0.000000636 0.000001195 13 6 -0.000000200 0.000000328 0.000000852 14 6 -0.000000377 0.000000378 -0.000001298 15 6 0.000000472 -0.000000701 -0.000000811 16 6 0.000000157 -0.000000466 0.000001724 17 6 -0.000000855 0.000001102 0.000001468 18 6 0.000000278 -0.000000861 -0.000001965 19 6 0.000000120 -0.000000178 0.000001905 20 6 -0.000001145 0.000001299 0.000002096 21 6 0.000000804 -0.000001059 0.000003177 22 6 0.000001250 -0.000001538 -0.000001848 23 6 -0.000000281 0.000000783 0.000002071 24 6 0.000000339 -0.000000262 -0.000002198 25 6 -0.000000574 0.000000275 0.000003965 26 6 0.000000820 -0.000000739 -0.000002865 27 6 -0.000000383 0.000000694 -0.000002155 28 6 0.000000190 -0.000000428 -0.000003099 29 6 -0.000000591 0.000000955 -0.000002087 30 6 -0.000000262 0.000000570 -0.000002984 31 6 -0.000000746 0.000000852 -0.000003074 32 1 0.000000579 -0.000000730 -0.000000567 33 1 0.000000536 -0.000000772 0.000000922 34 1 0.000000887 -0.000001449 0.000001087 35 1 -0.000000707 0.000001124 -0.000001333 36 1 -0.000000581 0.000000848 -0.000000886 37 1 -0.000000236 0.000000388 -0.000002097 38 1 -0.000000624 0.000000875 0.000001332 39 1 -0.000001141 0.000001605 0.000001405 40 1 0.000000459 -0.000000701 0.000002049 41 1 -0.000001485 0.000002007 0.000002298 42 1 0.000000966 -0.000001465 0.000003157 43 1 0.000001612 -0.000002083 -0.000002254 44 1 -0.000000569 0.000000691 0.000004269 45 1 0.000001064 -0.000001470 -0.000003051 46 1 -0.000000617 0.000000961 -0.000001457 47 1 0.000000594 -0.000000750 -0.000003605 48 1 -0.000001190 0.000001693 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004269 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000064 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -1.91D-11 DEPred=-2.98D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.50699341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46284 0.53716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 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-0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 -0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.848927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632367 2.627218 2 9 0 -3.562717 -1.019397 1.751025 3 9 0 -6.953505 -0.906463 -1.481394 4 8 0 -0.769919 0.276135 -1.203117 5 7 0 -2.139458 1.986225 0.764322 6 7 0 1.556498 -1.068163 0.257566 7 7 0 -1.855724 2.696817 -0.348931 8 7 0 -3.727027 3.486206 0.631616 9 7 0 8.614131 0.926839 -1.746309 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582247 0.305328 12 6 0 -1.382476 0.793794 1.068550 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536013 -0.888553 15 6 0 0.489481 -1.405528 0.914392 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417752 -0.207616 -1.772131 18 6 0 2.656134 -0.963915 1.077844 19 6 0 -5.274464 -0.974720 0.158349 20 6 0 -4.752258 -0.367601 -2.134345 21 6 0 -3.261648 2.458892 1.325461 22 6 0 2.412124 -1.233180 2.402277 23 6 0 -5.660247 -0.748765 -1.156409 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836590 3.584769 -0.383127 26 6 0 5.139768 -0.644743 1.221760 27 6 0 3.983331 -0.109728 -0.833263 28 6 0 6.342745 -0.258773 0.652454 29 6 0 5.180911 0.277401 -1.414443 30 6 0 6.368265 0.205822 -0.671545 31 6 0 7.606040 0.603029 -1.263882 32 1 0 -1.530800 -2.008694 1.069480 33 1 0 -0.332063 1.063932 1.199498 34 1 0 -1.766367 0.383440 2.001128 35 1 0 -0.133946 -2.135052 -1.652024 36 1 0 -1.794042 -2.674793 -1.326892 37 1 0 -0.424287 -3.510970 -0.570045 38 1 0 -0.985779 1.225720 -1.277558 39 1 0 -2.686394 0.084275 -2.517595 40 1 0 -5.988678 -1.270790 0.917947 41 1 0 -5.088636 -0.201817 -3.152058 42 1 0 -3.687847 2.036029 2.224128 43 1 0 3.095439 -1.208801 3.239825 44 1 0 -2.900930 4.328223 -1.165540 45 1 0 5.137314 -1.016715 2.241297 46 1 0 3.057960 -0.056559 -1.396700 47 1 0 7.264295 -0.319327 1.222362 48 1 0 5.204646 0.636818 -2.438266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998340 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058259 4.821429 7 N 5.869591 4.597160 6.344562 2.787169 1.350844 8 N 7.094655 4.645485 5.845555 4.734479 2.188133 9 N 9.345173 12.817753 15.677451 9.422253 11.093477 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814270 12 C 3.593709 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884149 3.517135 5.730084 4.167355 1.340747 22 C 1.712500 6.014031 10.144194 5.040069 5.810711 23 C 7.506174 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624116 11.079010 5.079911 6.604503 25 C 7.016479 5.126423 6.190828 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453870 7.753604 27 C 4.966884 8.028006 10.984956 4.783207 6.665871 28 C 6.077045 9.995178 13.481953 7.370160 8.774981 29 C 6.285576 9.388978 12.192214 5.954581 7.826551 30 C 6.759459 10.295358 13.392632 7.158295 8.809818 31 C 8.183990 11.681741 14.639202 8.382556 10.049954 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241223 3.883499 7.410340 2.566106 2.075254 34 H 3.293693 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958014 6.931445 2.533733 5.181287 36 H 4.822375 3.916901 5.456273 3.126039 5.120310 37 H 3.893464 4.630880 7.088350 3.855179 5.911133 38 H 5.144986 4.566560 6.340466 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781116 3.094368 5.749233 4.832964 2.128620 43 H 2.449356 6.825207 11.106872 6.073365 6.613657 44 H 7.958087 6.127100 6.627599 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959228 8.009402 46 H 4.893489 7.393821 10.047833 3.847183 5.988000 47 H 6.780615 10.862494 14.484504 8.413449 9.693087 48 H 7.109493 9.856970 12.293005 6.111556 8.124859 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709965 12.826108 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572415 2.419651 3.596792 10.386206 1.549796 13 C 4.631538 3.311428 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069516 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152561 4.298463 12.859303 2.570149 17 C 5.440898 3.591818 4.417914 12.085274 2.544956 18 C 1.375836 5.982767 7.794063 6.859192 4.382545 19 C 6.832321 5.042350 4.745356 14.146968 3.860726 20 C 6.783246 4.579112 4.853191 13.434526 3.840059 21 C 6.065892 2.199277 1.324150 12.361921 3.507354 22 C 2.314976 6.420947 7.943363 7.767968 4.753128 23 C 7.360893 5.196004 4.986919 14.384488 4.326827 24 C 2.449016 6.709745 8.678905 5.391732 5.485051 25 C 6.431134 1.323528 1.353623 11.833928 4.039405 26 C 3.734807 7.910121 9.799646 4.832235 6.781904 27 C 2.828079 6.496602 8.632857 4.832435 5.530947 28 C 4.870237 8.772296 10.743630 3.509834 7.876984 29 C 4.212188 7.516856 9.686803 3.509829 6.824561 30 C 5.063535 8.599019 10.694581 2.592083 7.898126 31 C 6.457914 9.733759 11.846688 1.163544 9.214379 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999955 2.717626 4.209000 9.419711 2.165626 34 H 4.023504 3.298860 3.917513 11.049583 2.202773 35 H 2.764486 5.292403 7.051509 9.268921 2.819166 36 H 4.039540 5.460257 6.747598 11.021693 2.763188 37 H 3.252038 6.374521 7.830233 10.137590 3.497063 38 H 3.752556 1.945065 4.033507 9.615993 1.929756 39 H 5.199208 3.495495 4.751166 11.358109 2.709281 40 H 7.576730 5.867555 5.275042 15.005661 4.724238 41 H 7.518902 5.168299 5.456343 13.820847 4.711611 42 H 6.403634 3.227065 2.154215 12.974334 3.908379 43 H 3.358867 7.255828 8.682850 7.738117 5.766218 44 H 7.142470 2.102567 2.149697 12.020953 4.873413 45 H 4.093908 8.330798 10.071937 5.636192 7.082133 46 H 2.452413 5.729153 7.918415 5.653347 4.739141 47 H 5.836998 9.733491 11.646468 3.491130 8.862298 48 H 4.845974 7.645767 9.864987 3.491060 7.149322 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528352 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680758 8.288422 6.583145 4.722122 27 C 5.200804 5.764124 6.971624 5.365782 4.115870 28 C 7.344291 7.807693 9.382832 7.655805 5.970289 29 C 6.562421 7.036332 8.237090 6.632493 5.501385 30 C 7.522430 7.965402 9.363140 7.679903 6.298551 31 C 8.895587 9.288167 10.656925 8.982965 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568645 43 H 4.949647 5.364378 7.153399 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339663 6.867383 8.570083 6.883498 4.849145 46 H 4.547178 5.149566 6.111821 4.615957 3.709171 47 H 8.285590 8.719481 10.374908 8.627785 6.868244 48 H 7.027729 7.464086 8.476811 6.967867 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090197 6.840838 4.147682 4.709696 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709851 1.467735 9.232575 9.085672 25 C 4.603359 4.080352 7.279765 5.198593 4.728402 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053815 7.461038 2.478592 9.350844 8.835713 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370137 8.619756 3.758572 10.646894 9.980087 30 C 10.414483 9.856386 4.267149 11.731817 11.230967 31 C 11.754085 11.065236 5.695662 13.054479 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613348 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155749 35 H 4.550470 3.809570 4.075327 5.572140 4.968433 36 H 3.361563 2.986911 5.339843 4.148436 3.837468 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590968 7.110536 3.981131 5.089862 43 H 7.567556 8.279115 2.219712 8.922195 9.548595 44 H 5.484120 4.605311 7.995026 5.958821 5.139723 45 H 9.245920 9.484272 2.740925 10.618171 10.833801 46 H 7.275061 6.488345 2.666107 8.525872 7.851138 47 H 11.234538 11.094395 4.655269 12.600879 12.476673 48 H 9.697475 8.689221 4.628206 10.915641 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860904 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229774 8.000704 0.000000 26 C 8.956958 3.029838 11.059243 1.403628 9.169881 27 C 7.984211 3.768229 9.670129 1.403630 7.769379 28 C 10.004149 4.411477 12.148411 2.425153 10.005270 29 C 9.140174 4.951301 10.892673 2.426028 8.733993 30 C 10.089578 5.212500 12.076069 2.799649 9.809680 31 C 11.324998 6.617337 13.335415 4.228188 10.895643 32 H 4.797987 4.233724 4.857400 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632138 3.889984 34 H 2.645731 4.498241 5.139478 5.982693 4.132621 35 H 6.304940 4.871674 5.719042 4.864290 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697686 5.948855 5.370265 7.496910 38 H 3.670967 5.579706 5.075817 5.536905 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102679 40 H 4.638242 8.531010 2.164101 9.965668 5.933373 41 H 5.519551 9.390195 2.146743 9.746188 5.203550 42 H 1.080768 6.923086 4.803486 8.248578 3.149764 43 H 7.584808 1.081203 9.808188 2.945842 8.443522 44 H 3.135220 8.478624 5.778385 8.579167 1.081219 45 H 9.135709 2.738509 11.322701 2.164574 9.573109 46 H 7.326330 4.029115 8.748945 2.148171 7.002309 47 H 10.886901 5.076504 13.148642 3.409850 10.947486 48 H 9.442655 5.892871 11.027643 3.411086 8.807695 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512867 8.386326 33 H 5.732452 4.912455 6.826556 6.151764 7.009390 34 H 7.025615 6.429308 8.245547 7.742224 8.564284 35 H 6.188030 4.660931 7.125908 5.841582 6.979955 36 H 7.661230 6.340447 8.715633 7.574502 8.680477 37 H 6.510340 5.573583 7.606839 6.817845 7.743617 38 H 6.875140 5.164579 7.722430 6.240682 7.449121 39 H 8.704197 6.881849 9.575606 7.946618 9.241727 40 H 11.150182 10.190965 12.375729 11.515063 12.545952 41 H 11.133136 9.364074 12.047988 10.426531 11.729437 42 H 9.279983 8.532227 10.409085 9.746120 10.623557 43 H 2.927462 4.311190 4.259347 5.312269 5.292576 44 H 9.751021 8.197491 10.478127 9.043631 10.156583 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324311 3.300743 0.000000 34 H 9.927261 2.577937 1.778457 0.000000 35 H 8.219192 3.061658 4.289980 4.727908 0.000000 36 H 9.955382 2.501116 4.743215 4.519874 1.775655 37 H 9.049450 2.483797 4.906069 4.855773 1.774296 38 H 8.614365 4.033245 2.566968 3.473979 3.487210 39 H 10.381479 4.310803 4.507702 4.621125 3.491363 40 H 13.895609 4.521078 6.125969 4.662368 6.452100 41 H 12.859541 5.808992 6.569867 6.159166 5.525980 42 H 11.906788 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590863 5.263721 5.934396 44 H 11.148236 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842582 5.943781 7.048328 6.647918 46 H 4.597579 5.563236 4.414522 5.917175 3.817537 47 H 2.673750 8.957178 7.721307 9.091381 8.142046 48 H 2.673390 8.041719 6.638592 8.268460 6.066466 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496618 5.224575 4.234972 43 H 6.849165 5.674819 6.556675 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459279 6.724884 45 H 7.970251 6.712403 7.409665 9.223321 11.207298 46 H 5.513796 4.974169 4.243850 5.854387 9.416667 47 H 9.700535 8.515492 8.757882 10.637969 13.290570 48 H 7.821992 7.237353 6.325774 7.910759 11.840340 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433086 7.587723 0.000000 44 H 5.408657 4.166922 9.274822 0.000000 45 H 11.589754 9.338256 2.281055 10.236614 0.000000 46 H 8.334831 7.936954 4.777702 7.401900 4.298911 47 H 13.105124 11.247251 4.716003 11.429505 2.459396 48 H 10.352027 10.137660 6.332124 8.997036 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355250509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812681325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2577. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2577. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001276 -0.000001735 -0.000001419 2 9 0.000000864 -0.000001229 0.000001088 3 9 -0.000000642 0.000000883 0.000002728 4 8 -0.000000556 0.000000754 0.000000581 5 7 0.000000322 -0.000000517 0.000002362 6 7 0.000000079 -0.000000192 -0.000001425 7 7 -0.000000161 0.000000231 0.000002652 8 7 0.000000239 -0.000000535 0.000004154 9 7 -0.000000847 0.000001235 -0.000003430 10 6 -0.000000014 0.000000041 0.000000588 11 6 0.000000198 -0.000000256 -0.000000615 12 6 0.000000530 -0.000000770 0.000001222 13 6 -0.000000174 0.000000265 0.000001163 14 6 -0.000000376 0.000000580 -0.000001267 15 6 0.000000460 -0.000000598 -0.000001152 16 6 0.000000195 -0.000000371 0.000001326 17 6 -0.000000845 0.000001122 0.000001475 18 6 0.000000570 -0.000000673 -0.000001887 19 6 0.000000075 -0.000000186 0.000001849 20 6 -0.000001002 0.000001335 0.000002053 21 6 0.000000548 -0.000000911 0.000003220 22 6 0.000001141 -0.000001590 -0.000001886 23 6 -0.000000543 0.000000673 0.000002228 24 6 0.000000272 -0.000000284 -0.000002220 25 6 -0.000000162 0.000000186 0.000003726 26 6 0.000000577 -0.000000754 -0.000002827 27 6 -0.000000383 0.000000578 -0.000001928 28 6 0.000000319 -0.000000366 -0.000003130 29 6 -0.000000672 0.000000983 -0.000002253 30 6 -0.000000326 0.000000507 -0.000002854 31 6 -0.000000548 0.000000940 -0.000003194 32 1 0.000000541 -0.000000741 -0.000000576 33 1 0.000000560 -0.000000814 0.000000888 34 1 0.000000951 -0.000001354 0.000001117 35 1 -0.000000753 0.000001073 -0.000001317 36 1 -0.000000583 0.000000840 -0.000000893 37 1 -0.000000218 0.000000363 -0.000002099 38 1 -0.000000619 0.000000826 0.000001310 39 1 -0.000001181 0.000001623 0.000001357 40 1 0.000000469 -0.000000698 0.000002019 41 1 -0.000001478 0.000002011 0.000002304 42 1 0.000001046 -0.000001530 0.000003105 43 1 0.000001568 -0.000002122 -0.000002230 44 1 -0.000000601 0.000000731 0.000004259 45 1 0.000001086 -0.000001427 -0.000003076 46 1 -0.000000654 0.000000945 -0.000001462 47 1 0.000000600 -0.000000729 -0.000003618 48 1 -0.000001150 0.000001658 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004259 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000016 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 2.32D-11 DEPred=-2.85D-11 R=-8.14D-01 Trust test=-8.14D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.95464614D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12660 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85326 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 -0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01153 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.394682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632346 2.627221 2 9 0 -3.562721 -1.019409 1.751018 3 9 0 -6.953497 -0.906471 -1.481413 4 8 0 -0.769917 0.276152 -1.203104 5 7 0 -2.139473 1.986225 0.764338 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855737 2.696826 -0.348909 8 7 0 -3.727054 3.486193 0.631628 9 7 0 8.614142 0.926799 -1.746325 10 6 0 -1.497961 -0.215949 -0.101457 11 6 0 -0.872966 -1.582239 0.305328 12 6 0 -1.382486 0.793796 1.068563 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802235 -2.535999 -0.888557 15 6 0 0.489484 -1.405518 0.914393 16 6 0 -3.934364 -0.804121 0.467453 17 6 0 -3.417747 -0.207605 -1.772132 18 6 0 2.656137 -0.963906 1.077844 19 6 0 -5.274462 -0.974730 0.158337 20 6 0 -4.752250 -0.367593 -2.134352 21 6 0 -3.261672 2.458879 1.325471 22 6 0 2.412126 -1.233162 2.402279 23 6 0 -5.660242 -0.748769 -1.156422 24 6 0 3.943317 -0.572075 0.491428 25 6 0 -2.836609 3.584770 -0.383107 26 6 0 5.139770 -0.644720 1.221765 27 6 0 3.983341 -0.109758 -0.833276 28 6 0 6.342748 -0.258760 0.652455 29 6 0 5.180923 0.277360 -1.414460 30 6 0 6.368273 0.205803 -0.671554 31 6 0 7.606050 0.602998 -1.263895 32 1 0 -1.530795 -2.008691 1.069479 33 1 0 -0.332075 1.063939 1.199515 34 1 0 -1.766378 0.383435 2.001137 35 1 0 -0.133943 -2.135032 -1.652027 36 1 0 -1.794036 -2.674782 -1.326894 37 1 0 -0.424275 -3.510956 -0.570054 38 1 0 -0.985781 1.225736 -1.277541 39 1 0 -2.686387 0.084295 -2.517591 40 1 0 -5.988678 -1.270809 0.917930 41 1 0 -5.088625 -0.201804 -3.152065 42 1 0 -3.687874 2.036007 2.224132 43 1 0 3.095440 -1.208780 3.239828 44 1 0 -2.900950 4.328228 -1.165516 45 1 0 5.137313 -1.016667 2.241312 46 1 0 3.057973 -0.056606 -1.396719 47 1 0 7.264296 -0.319297 1.222369 48 1 0 5.204662 0.636753 -2.438291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545406 4.266740 6.301803 0.000000 5 N 4.998329 3.468863 6.048629 2.944633 0.000000 6 N 2.562168 5.332843 8.687363 3.058260 4.821443 7 N 5.869578 4.597162 6.344563 2.787169 1.350844 8 N 7.094645 4.645480 5.845543 4.734475 2.188133 9 N 9.345174 12.817767 15.677451 9.422261 11.093514 10 C 3.815700 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593699 2.916657 6.358416 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826795 14 C 3.952760 4.109463 6.390999 2.829873 4.997077 15 C 1.749151 4.155646 7.834980 2.982935 4.293932 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255433 9.944756 4.298642 5.639099 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557353 21 C 5.884141 3.517131 5.730074 4.167353 1.340747 22 C 1.712500 6.014036 10.144195 5.040061 5.810710 23 C 7.506175 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624125 11.079011 5.079911 6.604522 25 C 7.016467 5.126421 6.190823 3.986297 2.087577 26 C 4.702662 8.726617 12.394466 6.453867 7.753611 27 C 4.966885 8.028019 10.984957 4.783217 6.665911 28 C 6.077046 9.995186 13.481953 7.370159 8.774996 29 C 6.285577 9.388992 12.192214 5.954592 7.826594 30 C 6.759460 10.295370 13.392632 7.158300 8.809849 31 C 8.183991 11.681753 14.639202 8.382563 10.049989 32 H 2.797390 2.360487 6.093245 3.311205 4.052524 33 H 3.241209 3.883500 7.410339 2.566105 2.075254 34 H 3.293686 2.292898 6.379516 3.357321 2.058593 35 H 4.400851 4.958009 6.931435 2.533733 5.181286 36 H 4.822379 3.916893 5.456266 3.126045 5.120309 37 H 3.893474 4.630877 7.088347 3.855179 5.911133 38 H 5.144974 4.566560 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832429 40 H 6.973155 2.577306 2.611602 5.841861 5.044625 41 H 8.347284 5.199720 2.601035 4.762156 5.368723 42 H 5.781110 3.094361 5.749220 4.832961 2.128620 43 H 2.449356 6.825212 11.106874 6.073356 6.613654 44 H 7.958075 6.127099 6.627594 4.578431 3.128764 45 H 4.435178 8.713839 12.651423 6.959220 8.009396 46 H 4.893490 7.393837 10.047834 3.847201 5.988052 47 H 6.780615 10.862501 14.484504 8.413445 9.693095 48 H 7.109494 9.856987 12.293006 6.111572 8.124914 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985557 2.255301 0.000000 9 N 7.603008 10.710002 12.826156 0.000000 10 C 3.191379 2.945080 4.383163 10.308545 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572428 2.419651 3.596791 10.386234 1.549796 13 C 4.631541 3.311428 4.125997 11.733797 1.531782 14 C 3.005294 5.365030 6.865298 10.069504 2.546800 15 C 1.297597 4.891341 6.464363 8.861670 2.529222 16 C 5.501215 4.152562 4.298456 12.859312 2.570148 17 C 5.440898 3.591818 4.417903 12.085276 2.544956 18 C 1.375836 5.982774 7.794075 6.859193 4.382548 19 C 6.832323 5.042351 4.745346 14.146974 3.860725 20 C 6.783245 4.579111 4.853178 13.434525 3.840059 21 C 6.065906 2.199278 1.324150 12.361965 3.507350 22 C 2.314976 6.420942 7.943365 7.767970 4.753125 23 C 7.360894 5.196004 4.986907 14.384490 4.326827 24 C 2.449016 6.709761 8.678927 5.391732 5.485056 25 C 6.431146 1.323528 1.353623 11.833972 4.039403 26 C 3.734808 7.910124 9.799656 4.832235 6.781905 27 C 2.828077 6.496642 8.632902 4.832435 5.530959 28 C 4.870238 8.772307 10.743650 3.509834 7.876988 29 C 4.212187 7.516900 9.686853 3.509830 6.824575 30 C 5.063535 8.599048 10.694619 2.592083 7.898134 31 C 6.457914 9.733793 11.846732 1.163544 9.214389 32 H 3.327943 4.925373 5.933718 10.930032 2.141516 33 H 2.999972 2.717624 4.209001 9.419744 2.165626 34 H 4.023518 3.298860 3.917513 11.049611 2.202774 35 H 2.764483 5.292404 7.051502 9.268910 2.819165 36 H 4.039536 5.460259 6.747590 11.021683 2.763189 37 H 3.252028 6.374522 7.830228 10.137567 3.497063 38 H 3.752561 1.945066 4.033505 9.616010 1.929756 39 H 5.199207 3.495494 4.751155 11.358109 2.709281 40 H 7.576733 5.867556 5.275034 15.005669 4.724237 41 H 7.518901 5.168298 5.456329 13.820843 4.711611 42 H 6.403648 3.227065 2.154215 12.974378 3.908374 43 H 3.358867 7.255821 8.682851 7.738120 5.766214 44 H 7.142480 2.102567 2.149698 12.020998 4.873412 45 H 4.093911 8.330787 10.071932 5.636191 7.082131 46 H 2.452410 5.729209 7.918472 5.653347 4.739159 47 H 5.836999 9.733494 11.646480 3.491130 8.862299 48 H 4.845972 7.645825 9.865052 3.491060 7.149339 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486855 17 C 3.561091 3.635194 1.395888 3.611513 4.890692 18 C 3.665200 4.404552 5.861330 4.277680 2.217233 19 C 4.445654 4.370775 2.449864 4.851223 5.829261 20 C 4.740912 4.791952 2.440275 4.675105 6.152066 21 C 4.803877 2.523854 3.402187 5.991624 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528369 6.982788 5.318046 3.578056 25 C 5.570262 3.465740 4.006573 6.469774 6.135909 26 C 6.154007 6.680765 8.288423 6.583146 4.722123 27 C 5.200802 5.764157 6.971632 5.365766 4.115869 28 C 7.344292 7.807705 9.382834 7.655803 5.970290 29 C 6.562420 7.036365 8.237098 6.632476 5.501384 30 C 7.522429 7.965426 9.363146 7.679893 6.298551 31 C 8.895586 9.288194 10.656931 8.982953 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745510 1.088790 2.860912 4.219360 3.077382 35 H 2.164019 4.187900 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615207 4.907567 40 H 5.161664 5.049980 3.426969 5.635893 6.479564 41 H 5.624140 5.704418 3.426537 5.380063 7.007162 42 H 4.969629 2.862384 3.711720 6.238508 5.568648 43 H 4.949647 5.364375 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798621 7.183239 6.978317 45 H 6.339666 6.867379 8.570082 6.883508 4.849147 46 H 4.547175 5.149609 6.111832 4.615931 3.709169 47 H 8.285591 8.719488 10.374909 8.627786 6.868246 48 H 7.027726 7.464128 8.476822 6.967843 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440331 4.090188 6.840851 4.147674 4.709686 22 C 6.648726 7.243265 1.373378 8.011598 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709850 1.467735 9.232580 9.085671 25 C 4.603356 4.080345 7.279773 5.198589 4.728395 26 C 9.106827 9.076650 2.508191 10.473587 10.449516 27 C 8.053824 7.461041 2.478592 9.350850 8.835714 28 C 10.293234 10.057261 3.777471 11.649735 11.440154 29 C 9.370146 8.619758 3.758572 10.646900 9.980087 30 C 10.414490 9.856387 4.267150 11.731823 11.230966 31 C 11.754093 11.065238 5.695663 13.054485 12.426880 32 H 2.755098 3.857363 4.315327 3.989273 4.830684 33 H 4.123354 4.468655 3.613360 5.446781 5.718558 34 H 2.909062 4.160998 4.714492 4.188936 5.155749 35 H 4.550463 3.809562 4.075326 5.572132 4.968424 36 H 3.361555 2.986911 5.339841 4.148427 3.837465 37 H 4.552372 4.617141 4.323421 5.521531 5.573071 38 H 3.982394 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348582 4.590957 7.110551 3.981119 5.089850 43 H 7.567559 8.279112 2.219712 8.922199 9.548594 44 H 5.484117 4.605305 7.995033 5.958818 5.139717 45 H 9.245921 9.484269 2.740926 10.618173 10.833798 46 H 7.275073 6.488349 2.666107 8.525879 7.851140 47 H 11.234542 11.094393 4.655270 12.600881 12.476670 48 H 9.697487 8.689225 4.628206 10.915649 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711893 8.835277 0.000000 24 C 7.860927 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229769 8.000723 0.000000 26 C 8.956970 3.029838 11.059243 1.403628 9.169887 27 C 7.984253 3.768231 9.670132 1.403630 7.769422 28 C 10.004169 4.411477 12.148412 2.425153 10.005284 29 C 9.140222 4.951303 10.892675 2.426029 8.734041 30 C 10.089614 5.212501 12.076071 2.799649 9.809714 31 C 11.325038 6.617338 13.335417 4.228188 10.895682 32 H 4.797983 4.233725 4.857404 5.688928 5.924691 33 H 3.247193 3.775441 6.101288 4.632159 3.889984 34 H 2.645731 4.498244 5.139479 5.982711 4.132621 35 H 6.304934 4.871677 5.719032 4.864286 6.452185 36 H 5.961834 5.803171 4.322746 6.375334 6.415582 37 H 6.876246 4.697689 5.948853 5.370254 7.496908 38 H 3.670966 5.579698 5.075818 5.536911 3.128996 39 H 4.553979 7.206639 3.374994 7.310129 4.102672 40 H 4.638235 8.531015 2.164101 9.965674 5.933370 41 H 5.519540 9.390192 2.146743 9.746185 5.203542 42 H 1.080768 6.923092 4.803473 8.248602 3.149764 43 H 7.584811 1.081203 9.808190 2.945843 8.443517 44 H 3.135220 8.478620 5.778380 8.579185 1.081219 45 H 9.135706 2.738507 11.322701 2.164575 9.573099 46 H 7.326383 4.029117 8.748948 2.148171 7.002366 47 H 10.886914 5.076503 13.148642 3.409850 10.947492 48 H 9.442714 5.892873 11.027647 3.411086 8.807760 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732460 4.912496 6.826571 6.151806 7.009420 34 H 7.025625 6.429339 8.245561 7.742256 8.564308 35 H 6.188034 4.660914 7.125908 5.841564 6.979946 36 H 7.661232 6.340433 8.715632 7.574487 8.680468 37 H 6.510339 5.573555 7.606833 6.817815 7.743598 38 H 6.875138 5.164600 7.722432 6.240705 7.449134 39 H 8.704193 6.881849 9.575602 7.946618 9.241726 40 H 11.150187 10.190973 12.375734 11.515071 12.545959 41 H 11.133132 9.364071 12.047984 10.426528 11.729433 42 H 9.279997 8.532268 10.409107 9.746166 10.623594 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751025 8.197534 10.478140 9.043681 10.156617 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324343 3.300742 0.000000 34 H 9.927288 2.577936 1.778456 0.000000 35 H 8.219182 3.061659 4.289984 4.727910 0.000000 36 H 9.955372 2.501115 4.743217 4.519873 1.775655 37 H 9.049429 2.483798 4.906072 4.855774 1.774296 38 H 8.614381 4.033245 2.566967 3.473979 3.487209 39 H 10.381478 4.310806 4.507701 4.621126 3.491358 40 H 13.895617 4.521079 6.125970 4.662369 6.452091 41 H 12.859537 5.808995 6.569865 6.159166 5.525971 42 H 11.906829 4.727134 3.640899 2.544183 6.712123 43 H 6.626588 5.172265 4.590859 5.263722 5.934400 44 H 11.148276 6.857774 4.779966 5.184239 7.047463 45 H 4.583062 6.842585 5.943775 7.048327 6.647930 46 H 4.597579 5.563232 4.414575 5.917214 3.817507 47 H 2.673750 8.957179 7.721315 9.091390 8.142051 48 H 2.673390 8.041716 6.638643 8.268499 6.066441 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672887 2.394300 0.000000 40 H 4.960383 6.180205 6.006814 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303222 42 H 6.195800 7.016220 4.496616 5.224566 4.234961 43 H 6.849167 5.674822 6.556665 8.261322 9.376367 44 H 7.091787 8.242650 3.647721 4.459273 6.724882 45 H 7.970259 6.712415 7.409655 9.223316 11.207301 46 H 5.513774 4.974128 4.243884 5.854390 9.416675 47 H 9.700538 8.515491 8.757880 10.637964 13.290575 48 H 7.821971 7.237315 6.325806 7.910762 11.840349 41 42 43 44 45 41 H 0.000000 42 H 5.989440 0.000000 43 H 10.433083 7.587729 0.000000 44 H 5.408650 4.166922 9.274815 0.000000 45 H 11.589751 9.338257 2.281050 10.236603 0.000000 46 H 8.334829 7.937004 4.777706 7.401958 4.298911 47 H 13.105119 11.247267 4.716002 11.429510 2.459395 48 H 10.352024 10.137717 6.332128 8.997104 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352980996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810411546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2072. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2295 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2072. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001201 -0.000001776 -0.000001502 2 9 0.000000805 -0.000001211 0.000000975 3 9 -0.000000727 0.000000869 0.000002723 4 8 -0.000000553 0.000000753 0.000000473 5 7 0.000000466 -0.000000653 0.000002283 6 7 0.000000265 -0.000000096 -0.000001349 7 7 -0.000000274 0.000000172 0.000002736 8 7 0.000000330 -0.000000301 0.000003924 9 7 -0.000000880 0.000001248 -0.000003420 10 6 0.000000015 -0.000000042 0.000000712 11 6 0.000000163 -0.000000089 -0.000000608 12 6 0.000000535 -0.000000679 0.000001213 13 6 -0.000000185 0.000000293 0.000001008 14 6 -0.000000375 0.000000478 -0.000001290 15 6 0.000000475 -0.000000657 -0.000001001 16 6 0.000000234 -0.000000429 0.000001602 17 6 -0.000000883 0.000001109 0.000001449 18 6 0.000000422 -0.000000769 -0.000001912 19 6 0.000000077 -0.000000184 0.000001888 20 6 -0.000001048 0.000001320 0.000002073 21 6 0.000000709 -0.000000996 0.000003200 22 6 0.000001237 -0.000001540 -0.000001962 23 6 -0.000000418 0.000000739 0.000002104 24 6 0.000000255 -0.000000288 -0.000002197 25 6 -0.000000353 0.000000199 0.000003868 26 6 0.000000629 -0.000000762 -0.000002863 27 6 -0.000000415 0.000000611 -0.000001962 28 6 0.000000258 -0.000000447 -0.000002984 29 6 -0.000000775 0.000000982 -0.000002250 30 6 -0.000000366 0.000000512 -0.000002855 31 6 -0.000000416 0.000000967 -0.000003252 32 1 0.000000545 -0.000000738 -0.000000568 33 1 0.000000548 -0.000000795 0.000000903 34 1 0.000000924 -0.000001407 0.000001102 35 1 -0.000000728 0.000001099 -0.000001325 36 1 -0.000000592 0.000000844 -0.000000894 37 1 -0.000000224 0.000000363 -0.000002093 38 1 -0.000000610 0.000000847 0.000001320 39 1 -0.000001159 0.000001607 0.000001381 40 1 0.000000456 -0.000000699 0.000002045 41 1 -0.000001478 0.000002004 0.000002310 42 1 0.000000987 -0.000001522 0.000003181 43 1 0.000001572 -0.000002106 -0.000002253 44 1 -0.000000589 0.000000699 0.000004278 45 1 0.000001085 -0.000001455 -0.000003081 46 1 -0.000000618 0.000000966 -0.000001455 47 1 0.000000621 -0.000000742 -0.000003624 48 1 -0.000001150 0.000001700 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000041 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 3.64D-12 DEPred=-3.39D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.36422350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.339950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632401 2.627214 2 9 0 -3.562712 -1.019379 1.751035 3 9 0 -6.953516 -0.906451 -1.481367 4 8 0 -0.769921 0.276107 -1.203136 5 7 0 -2.139435 1.986225 0.764297 6 7 0 1.556491 -1.068169 0.257568 7 7 0 -1.855705 2.696803 -0.348967 8 7 0 -3.726984 3.486227 0.631596 9 7 0 8.614112 0.926901 -1.746285 10 6 0 -1.497958 -0.215971 -0.101473 11 6 0 -0.872975 -1.582260 0.305328 12 6 0 -1.382461 0.793791 1.068531 13 6 0 -2.971775 -0.418668 -0.466349 14 6 0 -0.802250 -2.536036 -0.888545 15 6 0 0.489477 -1.405544 0.914392 16 6 0 -3.934363 -0.804106 0.467470 17 6 0 -3.417760 -0.207633 -1.772131 18 6 0 2.656128 -0.963928 1.077845 19 6 0 -5.274467 -0.974704 0.158368 20 6 0 -4.752269 -0.367612 -2.134336 21 6 0 -3.261611 2.458913 1.325445 22 6 0 2.412123 -1.233209 2.402275 23 6 0 -5.660256 -0.748759 -1.156391 24 6 0 3.943304 -0.572075 0.491434 25 6 0 -2.836559 3.584769 -0.383158 26 6 0 5.139766 -0.644779 1.221751 27 6 0 3.983315 -0.109677 -0.833241 28 6 0 6.342740 -0.258794 0.652450 29 6 0 5.180892 0.277467 -1.414416 30 6 0 6.368251 0.205853 -0.671530 31 6 0 7.606024 0.603077 -1.263862 32 1 0 -1.530807 -2.008697 1.069483 33 1 0 -0.332045 1.063921 1.199473 34 1 0 -1.766352 0.383446 2.001113 35 1 0 -0.133950 -2.135085 -1.652017 36 1 0 -1.794051 -2.674811 -1.326886 37 1 0 -0.424305 -3.510993 -0.570029 38 1 0 -0.985775 1.225692 -1.277584 39 1 0 -2.686403 0.084245 -2.517600 40 1 0 -5.988679 -1.270761 0.917973 41 1 0 -5.088651 -0.201836 -3.152049 42 1 0 -3.687806 2.036066 2.224122 43 1 0 3.095439 -1.208834 3.239822 44 1 0 -2.900898 4.328215 -1.165579 45 1 0 5.137318 -1.016794 2.241273 46 1 0 3.057939 -0.056482 -1.396670 47 1 0 7.264295 -0.319376 1.222348 48 1 0 5.204621 0.636925 -2.438226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455013 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545433 4.266742 6.301802 0.000000 5 N 4.998359 3.468864 6.048633 2.944633 0.000000 6 N 2.562168 5.332829 8.687363 3.058256 4.821407 7 N 5.869613 4.597160 6.344560 2.787167 1.350844 8 N 7.094672 4.645494 5.845574 4.734484 2.188134 9 N 9.345172 12.817733 15.677449 9.422240 11.093419 10 C 3.815717 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105091 6.373537 2.395748 3.814270 12 C 3.593727 2.916657 6.358416 2.409081 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826798 14 C 3.952744 4.109474 6.391014 2.829869 4.997078 15 C 1.749150 4.155638 7.834980 2.982945 4.293926 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233386 3.618375 3.615863 2.751147 3.588954 18 C 2.536709 6.255416 9.944754 4.298648 5.639073 19 C 6.554954 2.338522 2.347892 4.869204 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557359 21 C 5.884165 3.517144 5.730099 4.167360 1.340747 22 C 1.712500 6.014024 10.144192 5.040082 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624103 11.079009 5.079908 6.604473 25 C 7.016500 5.126427 6.190836 3.986301 2.087577 26 C 4.702662 8.726602 12.394466 6.453875 7.753594 27 C 4.966883 8.027986 10.984953 4.783189 6.665808 28 C 6.077045 9.995166 13.481953 7.370160 8.774959 29 C 6.285575 9.388956 12.192211 5.954563 7.826483 30 C 6.759458 10.295341 13.392631 7.158285 8.809770 31 C 8.183989 11.681722 14.639201 8.382544 10.049900 32 H 2.797386 2.360487 6.093239 3.311205 4.052526 33 H 3.241245 3.883499 7.410340 2.566109 2.075254 34 H 3.293708 2.292894 6.379512 3.357322 2.058593 35 H 4.400835 4.958021 6.931461 2.533732 5.181287 36 H 4.822368 3.916913 5.456285 3.126031 5.120311 37 H 3.893447 4.630883 7.088355 3.855178 5.911134 38 H 5.145005 4.566560 6.340465 0.976652 2.465485 39 H 6.427122 4.495236 4.501501 2.331851 3.832434 40 H 6.973147 2.577305 2.611601 5.841861 5.044626 41 H 8.347289 5.199720 2.601035 4.762155 5.368729 42 H 5.781129 3.094382 5.749253 4.832971 2.128620 43 H 2.449358 6.825200 11.106870 6.073379 6.613663 44 H 7.958108 6.127103 6.627606 4.578434 3.128764 45 H 4.435177 8.713831 12.651422 6.959240 8.009414 46 H 4.893488 7.393797 10.047829 3.847153 5.987915 47 H 6.780615 10.862485 14.484505 8.413453 9.693077 48 H 7.109491 9.856945 12.293002 6.111529 8.124772 6 7 8 9 10 6 N 0.000000 7 N 5.117224 0.000000 8 N 6.985523 2.255300 0.000000 9 N 7.603009 10.709907 12.826033 0.000000 10 C 3.191366 2.945078 4.383174 10.308517 0.000000 11 C 2.483722 4.438945 5.825923 10.025458 1.556547 12 C 3.572394 2.419652 3.596792 10.386162 1.549796 13 C 4.631534 3.311427 4.126018 11.733779 1.531782 14 C 3.005307 5.365027 6.865315 10.069534 2.546801 15 C 1.297598 4.891340 6.464359 8.861670 2.529223 16 C 5.501206 4.152559 4.298477 12.859289 2.570149 17 C 5.440898 3.591818 4.417932 12.085271 2.544956 18 C 1.375835 5.982757 7.794045 6.859192 4.382541 19 C 6.832317 5.042348 4.745371 14.146958 3.860726 20 C 6.783246 4.579111 4.853211 13.434525 3.840060 21 C 6.065871 2.199277 1.324150 12.361852 3.507360 22 C 2.314976 6.420956 7.943363 7.767966 4.753132 23 C 7.360892 5.196002 4.986937 14.384484 4.326827 24 C 2.449016 6.709720 8.678870 5.391731 5.485042 25 C 6.431116 1.323528 1.353623 11.833859 4.039408 26 C 3.734805 7.910116 9.799630 4.832235 6.781901 27 C 2.828081 6.496538 8.632785 4.832435 5.530926 28 C 4.870236 8.772279 10.743601 3.509834 7.876978 29 C 4.212191 7.516786 9.686721 3.509829 6.824540 30 C 5.063536 8.598973 10.694521 2.592083 7.898111 31 C 6.457915 9.733706 11.846619 1.163544 9.214363 32 H 3.327944 4.925372 5.933728 10.930035 2.141515 33 H 2.999928 2.717629 4.208997 9.419660 2.165626 34 H 4.023484 3.298860 3.917513 11.049541 2.202772 35 H 2.764491 5.292402 7.051520 9.268938 2.819168 36 H 4.039545 5.460253 6.747612 11.021709 2.763187 37 H 3.252054 6.374520 7.830241 10.137626 3.497063 38 H 3.752547 1.945064 4.033511 9.615965 1.929756 39 H 5.199208 3.495496 4.751182 11.358108 2.709280 40 H 7.576726 5.867553 5.275056 15.005649 4.724238 41 H 7.518905 5.168299 5.456364 13.820851 4.711612 42 H 6.403613 3.227065 2.154214 12.974265 3.908388 43 H 3.358867 7.255841 8.682851 7.738112 5.766224 44 H 7.142452 2.102567 2.149697 12.020882 4.873416 45 H 4.093903 8.330817 10.071947 5.636193 7.082137 46 H 2.452419 5.729063 7.918323 5.653346 4.739111 47 H 5.836995 9.733487 11.646451 3.491131 8.862295 48 H 4.845978 7.645672 9.864882 3.491059 7.149294 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892228 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827335 4.486851 17 C 3.561090 3.635196 1.395888 3.611519 4.890695 18 C 3.665199 4.404528 5.861326 4.277686 2.217232 19 C 4.445655 4.370775 2.449864 4.851237 5.829257 20 C 4.740912 4.791953 2.440275 4.675115 6.152068 21 C 4.803884 2.523855 3.402206 5.991638 5.401264 22 C 3.912913 4.504050 6.154579 4.781114 2.437224 23 C 5.074387 5.062535 2.795182 5.183272 6.522171 24 C 4.924596 5.528327 6.982779 5.318060 3.578056 25 C 5.570265 3.465741 4.006583 6.469782 6.135908 26 C 6.154003 6.680749 8.288420 6.583142 4.722120 27 C 5.200807 5.764073 6.971611 5.365809 4.115871 28 C 7.344290 7.807675 9.382828 7.655807 5.970288 29 C 6.562424 7.036279 8.237076 6.632521 5.501386 30 C 7.522430 7.965364 9.363131 7.679918 6.298551 31 C 8.895587 9.288126 10.656915 8.982982 7.708735 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618096 34 H 2.745506 1.088790 2.860909 4.219359 3.077370 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703002 3.786242 3.728878 39 H 3.746289 3.881244 2.131194 3.615207 4.907572 40 H 5.161666 5.049979 3.426969 5.635909 6.479559 41 H 5.624140 5.704420 3.426538 5.380071 7.007166 42 H 4.969640 2.862386 3.711745 6.238529 5.568641 43 H 4.949648 5.364383 7.153402 5.830683 3.498193 44 H 6.419482 4.448489 4.798629 7.183245 6.978317 45 H 6.339657 6.867391 8.570086 6.883482 4.849140 46 H 4.547184 5.149498 6.111803 4.615999 3.709175 47 H 8.285587 8.719472 10.374907 8.627781 6.868242 48 H 7.027733 7.464020 8.476794 6.967904 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620625 6.751774 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440350 4.090211 6.840818 4.147696 4.709712 22 C 6.648720 7.243273 1.373378 8.011591 8.524001 23 C 2.370378 2.387622 8.613962 1.388696 1.387836 24 C 7.881120 7.709851 1.467735 9.232569 9.085673 25 C 4.603364 4.080361 7.279752 5.198599 4.728412 26 C 9.106818 9.076655 2.508191 10.473580 10.449521 27 C 8.053801 7.461033 2.478592 9.350833 8.835711 28 C 10.293222 10.057264 3.777470 11.649726 11.440159 29 C 9.370121 8.619750 3.758572 10.646882 9.980085 30 C 10.414471 9.856384 4.267149 11.731808 11.230967 31 C 11.754072 11.065234 5.695662 13.054469 12.426880 32 H 2.755094 3.857356 4.315326 3.989268 4.830676 33 H 4.123354 4.468658 3.613329 5.446780 5.718561 34 H 2.909057 4.160996 4.714464 4.188932 5.155747 35 H 4.550481 3.809581 4.075327 5.572153 4.968447 36 H 3.361575 2.986911 5.339845 4.148450 3.837472 37 H 4.552379 4.617143 4.323435 5.521539 5.573076 38 H 3.982394 2.865929 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348611 4.590985 7.110515 3.981151 5.089882 43 H 7.567553 8.279120 2.219711 8.922191 9.548599 44 H 5.484124 4.605320 7.995015 5.958826 5.139733 45 H 9.245918 9.484276 2.740923 10.618169 10.833804 46 H 7.275043 6.488336 2.666108 8.525859 7.851134 47 H 11.234534 11.094399 4.655269 12.600875 12.476676 48 H 9.697457 8.689212 4.628207 10.915627 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711918 8.835275 0.000000 24 C 7.860869 2.536321 9.745506 0.000000 25 C 2.089868 7.649850 5.229782 8.000675 0.000000 26 C 8.956941 3.029839 11.059242 1.403627 9.169873 27 C 7.984143 3.768227 9.670124 1.403630 7.769310 28 C 10.004120 4.411476 12.148410 2.425153 10.005248 29 C 9.140099 4.951299 10.892667 2.426028 8.733914 30 C 10.089522 5.212498 12.076065 2.799648 9.809626 31 C 11.324934 6.617335 13.335411 4.228187 10.895580 32 H 4.797994 4.233723 4.857397 5.688929 5.924695 33 H 3.247188 3.775447 6.101289 4.632107 3.889984 34 H 2.645731 4.498239 5.139475 5.982668 4.132621 35 H 6.304948 4.871668 5.719056 4.864296 6.452195 36 H 5.961855 5.803168 4.322763 6.375345 6.415589 37 H 6.876257 4.697682 5.948860 5.370283 7.496914 38 H 3.670970 5.579719 5.075816 5.536896 3.128999 39 H 4.554000 7.206651 3.374994 7.310134 4.102689 40 H 4.638254 8.531004 2.164101 9.965660 5.933378 41 H 5.519566 9.390200 2.146743 9.746192 5.203561 42 H 1.080768 6.923079 4.803507 8.248542 3.149763 43 H 7.584807 1.081203 9.808188 2.945840 8.443531 44 H 3.135220 8.478632 5.778392 8.579139 1.081218 45 H 9.135715 2.738511 11.322701 2.164574 9.573125 46 H 7.326243 4.029112 8.748937 2.148172 7.002215 47 H 10.886883 5.076504 13.148642 3.409850 10.947476 48 H 9.442561 5.892868 11.027636 3.411086 8.807591 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810287 6.134507 8.076436 7.512870 8.386328 33 H 5.732440 4.912392 6.826534 6.151699 7.009344 34 H 7.025604 6.429261 8.245528 7.742175 8.564247 35 H 6.188023 4.660959 7.125906 5.841610 6.979969 36 H 7.661227 6.340469 8.715634 7.574526 8.680490 37 H 6.510341 5.573629 7.606848 6.817892 7.743647 38 H 6.875143 5.164543 7.722426 6.240644 7.449099 39 H 8.704203 6.881846 9.575610 7.946614 9.241728 40 H 11.150176 10.190953 12.375721 11.515050 12.545941 41 H 11.133141 9.364076 12.047994 10.426534 11.729442 42 H 9.279963 8.532161 10.409053 9.746047 10.623501 43 H 2.927463 4.311185 4.259346 5.312263 5.292572 44 H 9.751015 8.197421 10.478106 9.043551 10.156529 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413196 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324262 3.300744 0.000000 34 H 9.927221 2.577938 1.778457 0.000000 35 H 8.219208 3.061658 4.289974 4.727906 0.000000 36 H 9.955397 2.501118 4.743212 4.519875 1.775655 37 H 9.049484 2.483796 4.906066 4.855771 1.774296 38 H 8.614340 4.033244 2.566971 3.473979 3.487210 39 H 10.381479 4.310798 4.507704 4.621124 3.491372 40 H 13.895597 4.521076 6.125969 4.662365 6.452113 41 H 12.859546 5.808987 6.569869 6.159164 5.525994 42 H 11.906724 4.727150 3.640893 2.544184 6.712142 43 H 6.626580 5.172263 4.590871 5.263722 5.934390 44 H 11.148171 6.857777 4.779967 5.184239 7.047472 45 H 4.583063 6.842576 5.943792 7.048333 6.647897 46 H 4.597579 5.563241 4.414437 5.917115 3.817584 47 H 2.673750 8.957176 7.721297 9.091370 8.142039 48 H 2.673390 8.041724 6.638512 8.268400 6.066506 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983675 4.822040 0.000000 39 H 3.134722 4.672885 2.394301 0.000000 40 H 4.960408 6.180215 6.006812 4.954214 0.000000 41 H 4.505687 6.274829 4.731284 2.501033 4.303223 42 H 6.195831 7.016237 4.496622 5.224590 4.234991 43 H 6.849162 5.674812 6.556690 8.261336 9.376355 44 H 7.091791 8.242656 3.647723 4.459288 6.724888 45 H 7.970235 6.712383 7.409681 9.223327 11.207294 46 H 5.513831 4.974234 4.243793 5.854379 9.416653 47 H 9.700531 8.515491 8.757885 10.637975 13.290564 48 H 7.822025 7.237415 6.325721 7.910753 11.840325 41 42 43 44 45 41 H 0.000000 42 H 5.989472 0.000000 43 H 10.433091 7.587716 0.000000 44 H 5.408668 4.166922 9.274833 0.000000 45 H 11.589759 9.338258 2.281063 10.236634 0.000000 46 H 8.334832 7.936874 4.777696 7.401804 4.298912 47 H 13.105130 11.247229 4.716004 11.429499 2.459397 48 H 10.352029 10.137570 6.332117 8.996927 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357736318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815167603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2441 669. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001424 -0.000001693 -0.000001162 2 9 0.000000946 -0.000001216 0.000001119 3 9 -0.000000600 0.000000903 0.000002713 4 8 -0.000000611 0.000000832 0.000000813 5 7 0.000000212 -0.000000332 0.000002418 6 7 -0.000000027 -0.000000293 -0.000001507 7 7 -0.000000121 0.000000200 0.000002678 8 7 0.000000125 -0.000000763 0.000004400 9 7 -0.000000775 0.000001245 -0.000003438 10 6 -0.000000147 0.000000222 0.000000322 11 6 0.000000193 -0.000000526 -0.000000581 12 6 0.000000385 -0.000000845 0.000001199 13 6 -0.000000260 0.000000169 0.000001500 14 6 -0.000000390 0.000000753 -0.000001236 15 6 0.000000439 -0.000000525 -0.000001479 16 6 0.000000324 -0.000000262 0.000000902 17 6 -0.000000727 0.000001127 0.000001630 18 6 0.000000764 -0.000000534 -0.000001759 19 6 0.000000133 -0.000000185 0.000001874 20 6 -0.000000853 0.000001386 0.000001947 21 6 0.000000403 -0.000000814 0.000003222 22 6 0.000001055 -0.000001622 -0.000001985 23 6 -0.000000777 0.000000559 0.000002412 24 6 0.000000181 -0.000000312 -0.000002252 25 6 0.000000109 0.000000180 0.000003488 26 6 0.000000420 -0.000000773 -0.000002806 27 6 -0.000000342 0.000000497 -0.000001738 28 6 0.000000469 -0.000000272 -0.000003304 29 6 -0.000000642 0.000001022 -0.000002344 30 6 -0.000000353 0.000000447 -0.000002722 31 6 -0.000000582 0.000000931 -0.000003209 32 1 0.000000520 -0.000000754 -0.000000597 33 1 0.000000606 -0.000000856 0.000000859 34 1 0.000001021 -0.000001267 0.000001159 35 1 -0.000000779 0.000001033 -0.000001321 36 1 -0.000000579 0.000000837 -0.000000896 37 1 -0.000000194 0.000000332 -0.000002096 38 1 -0.000000600 0.000000749 0.000001271 39 1 -0.000001234 0.000001636 0.000001298 40 1 0.000000460 -0.000000691 0.000001982 41 1 -0.000001481 0.000002013 0.000002296 42 1 0.000001137 -0.000001580 0.000003043 43 1 0.000001503 -0.000002162 -0.000002213 44 1 -0.000000617 0.000000756 0.000004261 45 1 0.000001103 -0.000001397 -0.000003096 46 1 -0.000000695 0.000000932 -0.000001459 47 1 0.000000574 -0.000000715 -0.000003644 48 1 -0.000001119 0.000001626 -0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004400 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000068 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -7.28D-12 DEPred=-2.34D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-6.96864927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42945 0.57055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 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-0.00160 D96 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 -0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.839455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632368 2.627218 2 9 0 -3.562717 -1.019395 1.751026 3 9 0 -6.953505 -0.906463 -1.481393 4 8 0 -0.769919 0.276133 -1.203118 5 7 0 -2.139457 1.986225 0.764321 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855724 2.696816 -0.348933 8 7 0 -3.727026 3.486206 0.631614 9 7 0 8.614130 0.926841 -1.746308 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582247 0.305328 12 6 0 -1.382475 0.793794 1.068549 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536014 -0.888552 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804114 0.467461 17 6 0 -3.417752 -0.207617 -1.772131 18 6 0 2.656133 -0.963915 1.077845 19 6 0 -5.274464 -0.974719 0.158350 20 6 0 -4.752258 -0.367602 -2.134345 21 6 0 -3.261647 2.458893 1.325460 22 6 0 2.412125 -1.233181 2.402277 23 6 0 -5.660248 -0.748765 -1.156409 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836589 3.584769 -0.383129 26 6 0 5.139769 -0.644747 1.221758 27 6 0 3.983330 -0.109722 -0.833261 28 6 0 6.342745 -0.258777 0.652453 29 6 0 5.180910 0.277407 -1.414441 30 6 0 6.368264 0.205824 -0.671544 31 6 0 7.606040 0.603031 -1.263881 32 1 0 -1.530800 -2.008693 1.069481 33 1 0 -0.332062 1.063932 1.199497 34 1 0 -1.766366 0.383440 2.001127 35 1 0 -0.133946 -2.135054 -1.652023 36 1 0 -1.794042 -2.674794 -1.326890 37 1 0 -0.424288 -3.510971 -0.570043 38 1 0 -0.985779 1.225718 -1.277559 39 1 0 -2.686394 0.084273 -2.517595 40 1 0 -5.988679 -1.270788 0.917948 41 1 0 -5.088636 -0.201819 -3.152058 42 1 0 -3.687846 2.036031 2.224127 43 1 0 3.095439 -1.208802 3.239825 44 1 0 -2.900929 4.328222 -1.165543 45 1 0 5.137315 -1.016724 2.241294 46 1 0 3.057958 -0.056550 -1.396697 47 1 0 7.264296 -0.319334 1.222359 48 1 0 5.204644 0.636828 -2.438262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545417 4.266741 6.301802 0.000000 5 N 4.998341 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058258 4.821428 7 N 5.869593 4.597160 6.344562 2.787169 1.350844 8 N 7.094656 4.645484 5.845555 4.734479 2.188133 9 N 9.345173 12.817753 15.677450 9.422253 11.093475 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593710 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554956 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884150 3.517134 5.730083 4.167356 1.340747 22 C 1.712500 6.014031 10.144194 5.040070 5.810712 23 C 7.506174 3.595281 1.342758 4.996790 4.854414 24 C 3.975696 7.624115 11.079010 5.079910 6.604502 25 C 7.016481 5.126422 6.190828 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453871 7.753605 27 C 4.966884 8.028005 10.984955 4.783205 6.665867 28 C 6.077045 9.995178 13.481953 7.370160 8.774982 29 C 6.285576 9.388977 12.192213 5.954580 7.826547 30 C 6.759459 10.295358 13.392632 7.158294 8.809816 31 C 8.183991 11.681740 14.639202 8.382556 10.049952 32 H 2.797388 2.360487 6.093242 3.311205 4.052525 33 H 3.241224 3.883499 7.410340 2.566106 2.075254 34 H 3.293694 2.292897 6.379515 3.357321 2.058593 35 H 4.400844 4.958014 6.931446 2.533733 5.181287 36 H 4.822374 3.916902 5.456274 3.126039 5.120310 37 H 3.893463 4.630880 7.088350 3.855179 5.911133 38 H 5.144987 4.566560 6.340466 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832432 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781117 3.094367 5.749233 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073366 6.613657 44 H 7.958089 6.127099 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959229 8.009405 46 H 4.893489 7.393820 10.047832 3.847180 5.987993 47 H 6.780615 10.862495 14.484505 8.413449 9.693089 48 H 7.109493 9.856969 12.293004 6.111554 8.124853 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985543 2.255300 0.000000 9 N 7.603009 10.709963 12.826106 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572414 2.419651 3.596792 10.386204 1.549796 13 C 4.631538 3.311428 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152560 4.298463 12.859303 2.570149 17 C 5.440898 3.591818 4.417915 12.085274 2.544956 18 C 1.375836 5.982767 7.794063 6.859193 4.382545 19 C 6.832321 5.042350 4.745355 14.146968 3.860726 20 C 6.783245 4.579112 4.853191 13.434526 3.840059 21 C 6.065891 2.199277 1.324150 12.361918 3.507354 22 C 2.314976 6.420948 7.943364 7.767968 4.753128 23 C 7.360893 5.196004 4.986918 14.384488 4.326827 24 C 2.449016 6.709744 8.678904 5.391732 5.485050 25 C 6.431134 1.323528 1.353623 11.833926 4.039405 26 C 3.734807 7.910122 9.799647 4.832235 6.781904 27 C 2.828079 6.496598 8.632853 4.832435 5.530945 28 C 4.870237 8.772297 10.743631 3.509834 7.876984 29 C 4.212189 7.516852 9.686798 3.509829 6.824560 30 C 5.063536 8.599017 10.694578 2.592084 7.898125 31 C 6.457914 9.733757 11.846686 1.163544 9.214378 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999954 2.717626 4.209000 9.419709 2.165626 34 H 4.023503 3.298860 3.917513 11.049582 2.202773 35 H 2.764487 5.292403 7.051509 9.268922 2.819166 36 H 4.039540 5.460257 6.747598 11.021694 2.763188 37 H 3.252039 6.374521 7.830233 10.137592 3.497063 38 H 3.752555 1.945065 4.033507 9.615992 1.929756 39 H 5.199207 3.495496 4.751166 11.358109 2.709281 40 H 7.576730 5.867554 5.275041 15.005661 4.724238 41 H 7.518902 5.168299 5.456344 13.820847 4.711611 42 H 6.403633 3.227065 2.154215 12.974331 3.908379 43 H 3.358867 7.255829 8.682851 7.738117 5.766218 44 H 7.142469 2.102567 2.149697 12.020951 4.873413 45 H 4.093908 8.330802 10.071941 5.636192 7.082134 46 H 2.452414 5.729146 7.918408 5.653347 4.739138 47 H 5.836997 9.733493 11.646470 3.491131 8.862298 48 H 4.845974 7.645760 9.864980 3.491060 7.149320 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528351 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680759 8.288422 6.583144 4.722122 27 C 5.200804 5.764121 6.971623 5.365785 4.115870 28 C 7.344291 7.807693 9.382832 7.655804 5.970289 29 C 6.562422 7.036328 8.237089 6.632495 5.501385 30 C 7.522430 7.965400 9.363140 7.679904 6.298551 31 C 8.895587 9.288166 10.656925 8.982966 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188154 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624139 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568644 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867385 8.570084 6.883496 4.849144 46 H 4.547179 5.149561 6.111819 4.615961 3.709171 47 H 8.285590 8.719482 10.374908 8.627783 6.868244 48 H 7.027730 7.464081 8.476810 6.967870 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090197 6.840837 4.147682 4.709696 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709851 1.467735 9.232575 9.085672 25 C 4.603358 4.080352 7.279764 5.198593 4.728402 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053814 7.461037 2.478592 9.350843 8.835713 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370136 8.619755 3.758572 10.646893 9.980086 30 C 10.414482 9.856386 4.267149 11.731817 11.230967 31 C 11.754085 11.065236 5.695662 13.054479 12.426880 32 H 2.755096 3.857359 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155749 35 H 4.550471 3.809570 4.075327 5.572141 4.968433 36 H 3.361564 2.986910 5.339843 4.148437 3.837467 37 H 4.552375 4.617141 4.323427 5.521534 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348592 4.590968 7.110536 3.981131 5.089862 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484119 4.605311 7.995026 5.958821 5.139724 45 H 9.245920 9.484272 2.740925 10.618172 10.833801 46 H 7.275060 6.488343 2.666108 8.525870 7.851137 47 H 11.234539 11.094395 4.655269 12.600879 12.476673 48 H 9.697474 8.689220 4.628207 10.915640 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860903 2.536322 9.745509 0.000000 25 C 2.089868 7.649845 5.229774 8.000703 0.000000 26 C 8.956959 3.029838 11.059243 1.403627 9.169883 27 C 7.984206 3.768229 9.670129 1.403630 7.769374 28 C 10.004150 4.411477 12.148411 2.425153 10.005271 29 C 9.140170 4.951301 10.892672 2.426028 8.733987 30 C 10.089576 5.212500 12.076069 2.799649 9.809678 31 C 11.324996 6.617337 13.335415 4.228188 10.895640 32 H 4.797987 4.233724 4.857400 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632137 3.889984 34 H 2.645731 4.498241 5.139478 5.982692 4.132621 35 H 6.304939 4.871673 5.719042 4.864290 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697686 5.948855 5.370266 7.496910 38 H 3.670968 5.579707 5.075817 5.536905 3.128997 39 H 4.553988 7.206644 3.374994 7.310131 4.102680 40 H 4.638242 8.531011 2.164101 9.965668 5.933373 41 H 5.519551 9.390195 2.146743 9.746188 5.203550 42 H 1.080768 6.923087 4.803486 8.248577 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478625 5.778384 8.579166 1.081219 45 H 9.135712 2.738509 11.322701 2.164574 9.573113 46 H 7.326323 4.029115 8.748944 2.148171 7.002301 47 H 10.886903 5.076504 13.148642 3.409850 10.947488 48 H 9.442649 5.892871 11.027642 3.411086 8.807688 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732453 4.912451 6.826556 6.151760 7.009388 34 H 7.025616 6.429305 8.245547 7.742221 8.564282 35 H 6.188029 4.660933 7.125907 5.841584 6.979956 36 H 7.661229 6.340449 8.715632 7.574504 8.680477 37 H 6.510339 5.573587 7.606839 6.817848 7.743619 38 H 6.875141 5.164576 7.722430 6.240680 7.449120 39 H 8.704197 6.881848 9.575606 7.946617 9.241727 40 H 11.150182 10.190965 12.375729 11.515062 12.545952 41 H 11.133136 9.364074 12.047988 10.426531 11.729437 42 H 9.279984 8.532222 10.409086 9.746116 10.623555 43 H 2.927462 4.311190 4.259347 5.312268 5.292576 44 H 9.751023 8.197486 10.478128 9.043626 10.156581 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324309 3.300743 0.000000 34 H 9.927260 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955383 2.501116 4.743215 4.519874 1.775655 37 H 9.049452 2.483797 4.906069 4.855773 1.774296 38 H 8.614364 4.033245 2.566968 3.473979 3.487210 39 H 10.381479 4.310802 4.507702 4.621126 3.491363 40 H 13.895609 4.521078 6.125969 4.662368 6.452101 41 H 12.859541 5.808992 6.569867 6.159166 5.525980 42 H 11.906786 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590864 5.263721 5.934396 44 H 11.148233 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842581 5.943784 7.048330 6.647915 46 H 4.597579 5.563236 4.414515 5.917170 3.817541 47 H 2.673750 8.957177 7.721309 9.091382 8.142045 48 H 2.673390 8.041720 6.638586 8.268456 6.066469 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822041 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960394 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496619 5.224576 4.234971 43 H 6.849165 5.674818 6.556676 8.261327 9.376361 44 H 7.091788 8.242652 3.647722 4.459280 6.724883 45 H 7.970248 6.712400 7.409667 9.223321 11.207298 46 H 5.513799 4.974175 4.243845 5.854385 9.416666 47 H 9.700534 8.515490 8.757883 10.637969 13.290571 48 H 7.821995 7.237358 6.325770 7.910758 11.840339 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433086 7.587724 0.000000 44 H 5.408658 4.166922 9.274823 0.000000 45 H 11.589754 9.338259 2.281056 10.236619 0.000000 46 H 8.334830 7.936948 4.777701 7.401892 4.298911 47 H 13.105124 11.247253 4.716003 11.429508 2.459396 48 H 10.352027 10.137654 6.332123 8.997028 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355338592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812769390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001268 -0.000001753 -0.000001415 2 9 0.000000854 -0.000001213 0.000001010 3 9 -0.000000673 0.000000882 0.000002725 4 8 -0.000000570 0.000000789 0.000000599 5 7 0.000000469 -0.000000559 0.000002254 6 7 0.000000129 -0.000000168 -0.000001380 7 7 -0.000000254 0.000000187 0.000002731 8 7 0.000000281 -0.000000398 0.000004027 9 7 -0.000000810 0.000001268 -0.000003442 10 6 -0.000000020 0.000000056 0.000000574 11 6 0.000000202 -0.000000233 -0.000000564 12 6 0.000000482 -0.000000732 0.000001199 13 6 -0.000000177 0.000000260 0.000001168 14 6 -0.000000381 0.000000563 -0.000001265 15 6 0.000000445 -0.000000612 -0.000001173 16 6 0.000000258 -0.000000390 0.000001443 17 6 -0.000000862 0.000001119 0.000001461 18 6 0.000000558 -0.000000690 -0.000001847 19 6 0.000000073 -0.000000183 0.000001870 20 6 -0.000000997 0.000001335 0.000002046 21 6 0.000000570 -0.000000929 0.000003227 22 6 0.000001182 -0.000001565 -0.000001984 23 6 -0.000000522 0.000000689 0.000002169 24 6 0.000000212 -0.000000301 -0.000002223 25 6 -0.000000215 0.000000161 0.000003777 26 6 0.000000601 -0.000000762 -0.000002847 27 6 -0.000000370 0.000000588 -0.000001912 28 6 0.000000341 -0.000000367 -0.000003165 29 6 -0.000000672 0.000000999 -0.000002243 30 6 -0.000000305 0.000000503 -0.000002829 31 6 -0.000000635 0.000000897 -0.000003160 32 1 0.000000533 -0.000000741 -0.000000585 33 1 0.000000562 -0.000000820 0.000000887 34 1 0.000000948 -0.000001365 0.000001138 35 1 -0.000000741 0.000001079 -0.000001333 36 1 -0.000000593 0.000000841 -0.000000898 37 1 -0.000000215 0.000000358 -0.000002097 38 1 -0.000000613 0.000000807 0.000001304 39 1 -0.000001183 0.000001617 0.000001356 40 1 0.000000457 -0.000000696 0.000002027 41 1 -0.000001472 0.000002006 0.000002319 42 1 0.000001023 -0.000001558 0.000003169 43 1 0.000001554 -0.000002124 -0.000002230 44 1 -0.000000596 0.000000709 0.000004283 45 1 0.000001087 -0.000001440 -0.000003078 46 1 -0.000000648 0.000000954 -0.000001455 47 1 0.000000584 -0.000000737 -0.000003633 48 1 -0.000001148 0.000001671 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004283 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -6.37D-12 DEPred=-2.84D-11 R= 2.24D-01 Trust test= 2.24D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.05368757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 -0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 -0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01152 D11 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D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.058906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632388 2.627216 2 9 0 -3.562714 -1.019384 1.751031 3 9 0 -6.953511 -0.906456 -1.481378 4 8 0 -0.769920 0.276117 -1.203128 5 7 0 -2.139444 1.986225 0.764306 6 7 0 1.556494 -1.068167 0.257567 7 7 0 -1.855712 2.696808 -0.348954 8 7 0 -3.727001 3.486218 0.631601 9 7 0 8.614119 0.926879 -1.746294 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872973 -1.582255 0.305329 12 6 0 -1.382467 0.793792 1.068538 13 6 0 -2.971774 -0.418665 -0.466349 14 6 0 -0.802247 -2.536027 -0.888547 15 6 0 0.489479 -1.405538 0.914393 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417756 -0.207627 -1.772131 18 6 0 2.656130 -0.963923 1.077845 19 6 0 -5.274465 -0.974710 0.158361 20 6 0 -4.752264 -0.367608 -2.134340 21 6 0 -3.261626 2.458905 1.325450 22 6 0 2.412124 -1.233197 2.402276 23 6 0 -5.660252 -0.748762 -1.156398 24 6 0 3.943307 -0.572076 0.491433 25 6 0 -2.836571 3.584768 -0.383148 26 6 0 5.139767 -0.644769 1.221753 27 6 0 3.983320 -0.109693 -0.833248 28 6 0 6.342742 -0.258790 0.652450 29 6 0 5.180899 0.277446 -1.414425 30 6 0 6.368256 0.205842 -0.671536 31 6 0 7.606030 0.603060 -1.263870 32 1 0 -1.530804 -2.008696 1.069483 33 1 0 -0.332052 1.063926 1.199482 34 1 0 -1.766357 0.383444 2.001119 35 1 0 -0.133949 -2.135073 -1.652019 36 1 0 -1.794048 -2.674804 -1.326887 37 1 0 -0.424298 -3.510984 -0.570034 38 1 0 -0.985777 1.225703 -1.277574 39 1 0 -2.686399 0.084255 -2.517598 40 1 0 -5.988679 -1.270772 0.917963 41 1 0 -5.088644 -0.201830 -3.152053 42 1 0 -3.687823 2.036052 2.224122 43 1 0 3.095439 -1.208821 3.239824 44 1 0 -2.900910 4.328217 -1.165566 45 1 0 5.137318 -1.016772 2.241280 46 1 0 3.057946 -0.056505 -1.396679 47 1 0 7.264296 -0.319364 1.222351 48 1 0 5.204629 0.636891 -2.438239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545426 4.266742 6.301802 0.000000 5 N 4.998352 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332832 8.687362 3.058256 4.821416 7 N 5.869605 4.597160 6.344561 2.787168 1.350844 8 N 7.094666 4.645489 5.845565 4.734481 2.188134 9 N 9.345172 12.817741 15.677449 9.422245 11.093441 10 C 3.815713 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593720 2.916656 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109472 6.391010 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255420 9.944754 4.298646 5.639079 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884159 3.517139 5.730092 4.167358 1.340747 22 C 1.712500 6.014027 10.144193 5.040077 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624108 11.079009 5.079909 6.604485 25 C 7.016492 5.126424 6.190833 3.986300 2.087577 26 C 4.702662 8.726606 12.394466 6.453874 7.753600 27 C 4.966883 8.027993 10.984953 4.783195 6.665830 28 C 6.077045 9.995171 13.481953 7.370160 8.774969 29 C 6.285575 9.388964 12.192211 5.954569 7.826507 30 C 6.759459 10.295348 13.392630 7.158288 8.809788 31 C 8.183989 11.681729 14.639201 8.382548 10.049920 32 H 2.797387 2.360487 6.093240 3.311205 4.052526 33 H 3.241237 3.883499 7.410340 2.566108 2.075254 34 H 3.293703 2.292895 6.379514 3.357321 2.058593 35 H 4.400839 4.958018 6.931454 2.533732 5.181287 36 H 4.822371 3.916909 5.456279 3.126035 5.120311 37 H 3.893454 4.630882 7.088352 3.855178 5.911134 38 H 5.144998 4.566560 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973149 2.577306 2.611601 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781125 3.094375 5.749243 4.832967 2.128620 43 H 2.449357 6.825203 11.106871 6.073373 6.613661 44 H 7.958100 6.127101 6.627603 4.578432 3.128764 45 H 4.435178 8.713834 12.651423 6.959236 8.009413 46 H 4.893488 7.393805 10.047829 3.847162 5.987943 47 H 6.780615 10.862490 14.484505 8.413452 9.693084 48 H 7.109492 9.856954 12.293002 6.111538 8.124802 6 7 8 9 10 6 N 0.000000 7 N 5.117231 0.000000 8 N 6.985531 2.255300 0.000000 9 N 7.603009 10.709928 12.826061 0.000000 10 C 3.191369 2.945078 4.383171 10.308523 0.000000 11 C 2.483722 4.438946 5.825920 10.025458 1.556547 12 C 3.572402 2.419652 3.596792 10.386179 1.549796 13 C 4.631535 3.311427 4.126012 11.733783 1.531782 14 C 3.005303 5.365027 6.865310 10.069528 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501208 4.152560 4.298470 12.859294 2.570149 17 C 5.440898 3.591818 4.417924 12.085271 2.544956 18 C 1.375835 5.982761 7.794053 6.859192 4.382543 19 C 6.832318 5.042349 4.745364 14.146961 3.860726 20 C 6.783246 4.579112 4.853202 13.434525 3.840060 21 C 6.065879 2.199277 1.324150 12.361878 3.507357 22 C 2.314976 6.420952 7.943364 7.767967 4.753130 23 C 7.360892 5.196003 4.986929 14.384485 4.326827 24 C 2.449016 6.709729 8.678884 5.391732 5.485045 25 C 6.431123 1.323528 1.353623 11.833885 4.039406 26 C 3.734805 7.910120 9.799639 4.832235 6.781902 27 C 2.828081 6.496559 8.632810 4.832435 5.530933 28 C 4.870236 8.772287 10.743615 3.509834 7.876981 29 C 4.212190 7.516810 9.686750 3.509829 6.824547 30 C 5.063536 8.598990 10.694544 2.592084 7.898116 31 C 6.457915 9.733726 11.846645 1.163544 9.214369 32 H 3.327944 4.925372 5.933725 10.930035 2.141516 33 H 2.999938 2.717627 4.208999 9.419679 2.165626 34 H 4.023492 3.298860 3.917513 11.049557 2.202772 35 H 2.764490 5.292402 7.051514 9.268933 2.819167 36 H 4.039543 5.460254 6.747605 11.021704 2.763187 37 H 3.252048 6.374520 7.830237 10.137613 3.497063 38 H 3.752550 1.945064 4.033509 9.615975 1.929756 39 H 5.199207 3.495496 4.751174 11.358108 2.709281 40 H 7.576727 5.867554 5.275049 15.005653 4.724238 41 H 7.518903 5.168300 5.456355 13.820848 4.711611 42 H 6.403622 3.227065 2.154215 12.974292 3.908383 43 H 3.358867 7.255836 8.682852 7.738114 5.766221 44 H 7.142459 2.102567 2.149697 12.020908 4.873415 45 H 4.093905 8.330813 10.071948 5.636193 7.082137 46 H 2.452418 5.729092 7.918353 5.653346 4.739121 47 H 5.836996 9.733491 11.646461 3.491131 8.862297 48 H 4.845977 7.645704 9.864918 3.491060 7.149304 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561090 3.635195 1.395888 3.611517 4.890694 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740912 4.791953 2.440275 4.675112 6.152067 21 C 4.803882 2.523855 3.402200 5.991634 5.401266 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074386 5.062535 2.795182 5.183269 6.522171 24 C 4.924596 5.528337 6.982781 5.318057 3.578056 25 C 5.570264 3.465741 4.006580 6.469779 6.135908 26 C 6.154004 6.680754 8.288421 6.583142 4.722121 27 C 5.200806 5.764091 6.971615 5.365800 4.115871 28 C 7.344290 7.807683 9.382830 7.655805 5.970288 29 C 6.562423 7.036298 8.237080 6.632512 5.501386 30 C 7.522430 7.965378 9.363134 7.679913 6.298551 31 C 8.895587 9.288142 10.656918 8.982976 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860910 4.219359 3.077373 35 H 2.164018 4.187897 3.522091 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624139 5.704420 3.426537 5.380068 7.007164 42 H 4.969637 2.862385 3.711738 6.238523 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798627 7.183243 6.978317 45 H 6.339659 6.867391 8.570085 6.883486 4.849142 46 H 4.547182 5.149521 6.111808 4.615985 3.709173 47 H 8.285588 8.719477 10.374908 8.627781 6.868243 48 H 7.027732 7.464043 8.476799 6.967892 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440344 4.090204 6.840826 4.147689 4.709705 22 C 6.648722 7.243270 1.373378 8.011593 8.524000 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709850 1.467735 9.232571 9.085672 25 C 4.603362 4.080357 7.279757 5.198596 4.728407 26 C 9.106821 9.076654 2.508191 10.473581 10.449519 27 C 8.053805 7.461034 2.478592 9.350836 8.835711 28 C 10.293225 10.057263 3.777470 11.649729 11.440157 29 C 9.370127 8.619751 3.758572 10.646886 9.980084 30 C 10.414475 9.856384 4.267149 11.731811 11.230966 31 C 11.754077 11.065234 5.695662 13.054473 12.426880 32 H 2.755095 3.857357 4.315327 3.989269 4.830678 33 H 4.123354 4.468658 3.613336 5.446780 5.718560 34 H 2.909059 4.160997 4.714470 4.188933 5.155748 35 H 4.550476 3.809575 4.075327 5.572148 4.968440 36 H 3.361570 2.986910 5.339844 4.148444 3.837470 37 H 4.552377 4.617142 4.323432 5.521537 5.573074 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348602 4.590977 7.110524 3.981141 5.089873 43 H 7.567554 8.279118 2.219712 8.922193 9.548597 44 H 5.484122 4.605316 7.995019 5.958824 5.139729 45 H 9.245920 9.484275 2.740924 10.618171 10.833803 46 H 7.275049 6.488337 2.666108 8.525862 7.851134 47 H 11.234536 11.094397 4.655269 12.600877 12.476675 48 H 9.697463 8.689214 4.628207 10.915631 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711911 8.835275 0.000000 24 C 7.860883 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229778 8.000686 0.000000 26 C 8.956951 3.029839 11.059242 1.403627 9.169878 27 C 7.984167 3.768228 9.670125 1.403630 7.769334 28 C 10.004134 4.411476 12.148410 2.425153 10.005258 29 C 9.140126 4.951299 10.892668 2.426028 8.733941 30 C 10.089543 5.212499 12.076066 2.799648 9.809646 31 C 11.324959 6.617335 13.335412 4.228188 10.895603 32 H 4.797991 4.233724 4.857398 5.688929 5.924694 33 H 3.247189 3.775445 6.101289 4.632119 3.889984 34 H 2.645731 4.498240 5.139477 5.982678 4.132621 35 H 6.304944 4.871671 5.719049 4.864294 6.452192 36 H 5.961849 5.803169 4.322758 6.375343 6.415586 37 H 6.876254 4.697683 5.948858 5.370276 7.496912 38 H 3.670969 5.579714 5.075817 5.536899 3.128998 39 H 4.553994 7.206648 3.374994 7.310132 4.102685 40 H 4.638248 8.531007 2.164101 9.965663 5.933376 41 H 5.519559 9.390197 2.146743 9.746189 5.203556 42 H 1.080768 6.923083 4.803497 8.248557 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443528 44 H 3.135220 8.478629 5.778389 8.579150 1.081218 45 H 9.135717 2.738511 11.322701 2.164574 9.573123 46 H 7.326272 4.029113 8.748939 2.148172 7.002245 47 H 10.886894 5.076504 13.148642 3.409850 10.947483 48 H 9.442593 5.892869 11.027638 3.411086 8.807626 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732447 4.912414 6.826544 6.151722 7.009362 34 H 7.025610 6.429278 8.245536 7.742192 8.564261 35 H 6.188025 4.660950 7.125906 5.841600 6.979964 36 H 7.661227 6.340462 8.715633 7.574518 8.680485 37 H 6.510339 5.573613 7.606844 6.817875 7.743636 38 H 6.875143 5.164555 7.722428 6.240657 7.449107 39 H 8.704200 6.881846 9.575608 7.946614 9.241727 40 H 11.150179 10.190957 12.375724 11.515054 12.545945 41 H 11.133139 9.364074 12.047991 10.426532 11.729439 42 H 9.279973 8.532185 10.409068 9.746073 10.623523 43 H 2.927463 4.311186 4.259347 5.312265 5.292574 44 H 9.751019 8.197445 10.478116 9.043578 10.156549 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324280 3.300744 0.000000 34 H 9.927236 2.577938 1.778457 0.000000 35 H 8.219203 3.061658 4.289976 4.727907 0.000000 36 H 9.955392 2.501117 4.743214 4.519875 1.775655 37 H 9.049471 2.483796 4.906068 4.855772 1.774296 38 H 8.614349 4.033244 2.566970 3.473979 3.487209 39 H 10.381478 4.310800 4.507703 4.621125 3.491367 40 H 13.895602 4.521077 6.125969 4.662366 6.452107 41 H 12.859543 5.808989 6.569868 6.159165 5.525987 42 H 11.906749 4.727145 3.640895 2.544184 6.712136 43 H 6.626582 5.172264 4.590868 5.263722 5.934393 44 H 11.148195 6.857776 4.779966 5.184239 7.047469 45 H 4.583063 6.842578 5.943791 7.048334 6.647904 46 H 4.597579 5.563240 4.414465 5.917135 3.817569 47 H 2.673750 8.957176 7.721303 9.091376 8.142041 48 H 2.673390 8.041723 6.638540 8.268421 6.066493 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134724 4.672885 2.394301 0.000000 40 H 4.960402 6.180212 6.006813 4.954214 0.000000 41 H 4.505685 6.274827 4.731284 2.501032 4.303223 42 H 6.195822 7.016232 4.496620 5.224583 4.234982 43 H 6.849163 5.674815 6.556684 8.261332 9.376358 44 H 7.091789 8.242654 3.647722 4.459284 6.724886 45 H 7.970239 6.712388 7.409676 9.223325 11.207296 46 H 5.513820 4.974213 4.243811 5.854381 9.416657 47 H 9.700531 8.515490 8.757885 10.637972 13.290567 48 H 7.822015 7.237395 6.325738 7.910754 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989463 0.000000 43 H 10.433089 7.587720 0.000000 44 H 5.408664 4.166922 9.274829 0.000000 45 H 11.589757 9.338262 2.281061 10.236630 0.000000 46 H 8.334830 7.936901 4.777697 7.401835 4.298911 47 H 13.105127 11.247242 4.716004 11.429504 2.459396 48 H 10.352027 10.137602 6.332119 8.996963 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357504468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814935489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 767. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001350 -0.000001724 -0.000001283 2 9 0.000000893 -0.000001220 0.000001087 3 9 -0.000000649 0.000000890 0.000002714 4 8 -0.000000570 0.000000794 0.000000686 5 7 0.000000233 -0.000000416 0.000002409 6 7 0.000000070 -0.000000220 -0.000001471 7 7 -0.000000127 0.000000196 0.000002669 8 7 0.000000198 -0.000000653 0.000004290 9 7 -0.000000807 0.000001244 -0.000003439 10 6 -0.000000109 0.000000114 0.000000469 11 6 0.000000173 -0.000000366 -0.000000624 12 6 0.000000464 -0.000000802 0.000001213 13 6 -0.000000244 0.000000215 0.000001308 14 6 -0.000000388 0.000000651 -0.000001256 15 6 0.000000466 -0.000000570 -0.000001282 16 6 0.000000268 -0.000000321 0.000001117 17 6 -0.000000761 0.000001120 0.000001582 18 6 0.000000635 -0.000000626 -0.000001824 19 6 0.000000117 -0.000000184 0.000001871 20 6 -0.000000938 0.000001361 0.000001993 21 6 0.000000511 -0.000000884 0.000003213 22 6 0.000001100 -0.000001601 -0.000001941 23 6 -0.000000633 0.000000622 0.000002332 24 6 0.000000227 -0.000000299 -0.000002229 25 6 -0.000000055 0.000000200 0.000003605 26 6 0.000000517 -0.000000764 -0.000002811 27 6 -0.000000365 0.000000546 -0.000001860 28 6 0.000000381 -0.000000318 -0.000003229 29 6 -0.000000635 0.000001001 -0.000002279 30 6 -0.000000311 0.000000492 -0.000002814 31 6 -0.000000613 0.000000918 -0.000003174 32 1 0.000000535 -0.000000748 -0.000000583 33 1 0.000000586 -0.000000828 0.000000877 34 1 0.000000986 -0.000001315 0.000001130 35 1 -0.000000763 0.000001057 -0.000001318 36 1 -0.000000577 0.000000840 -0.000000891 37 1 -0.000000206 0.000000348 -0.000002098 38 1 -0.000000608 0.000000795 0.000001288 39 1 -0.000001210 0.000001626 0.000001329 40 1 0.000000464 -0.000000694 0.000002002 41 1 -0.000001483 0.000002014 0.000002291 42 1 0.000001095 -0.000001540 0.000003062 43 1 0.000001532 -0.000002140 -0.000002228 44 1 -0.000000608 0.000000747 0.000004255 45 1 0.000001093 -0.000001416 -0.000003085 46 1 -0.000000673 0.000000940 -0.000001460 47 1 0.000000585 -0.000000729 -0.000003624 48 1 -0.000001144 0.000001645 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004290 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000035 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.68D-11 DEPred=-3.06D-12 R=-8.77D+00 Trust test=-8.77D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.86700410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.159882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632348 2.627221 2 9 0 -3.562720 -1.019404 1.751020 3 9 0 -6.953499 -0.906471 -1.481409 4 8 0 -0.769918 0.276149 -1.203107 5 7 0 -2.139470 1.986225 0.764335 6 7 0 1.556501 -1.068160 0.257566 7 7 0 -1.855735 2.696825 -0.348913 8 7 0 -3.727051 3.486193 0.631624 9 7 0 8.614141 0.926806 -1.746322 10 6 0 -1.497961 -0.215950 -0.101458 11 6 0 -0.872967 -1.582240 0.305328 12 6 0 -1.382484 0.793797 1.068560 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.536001 -0.888556 15 6 0 0.489484 -1.405519 0.914393 16 6 0 -3.934363 -0.804119 0.467455 17 6 0 -3.417747 -0.207608 -1.772132 18 6 0 2.656137 -0.963907 1.077844 19 6 0 -5.274462 -0.974728 0.158340 20 6 0 -4.752251 -0.367596 -2.134350 21 6 0 -3.261669 2.458880 1.325468 22 6 0 2.412126 -1.233164 2.402278 23 6 0 -5.660243 -0.748769 -1.156419 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836607 3.584769 -0.383112 26 6 0 5.139770 -0.644729 1.221763 27 6 0 3.983339 -0.109749 -0.833272 28 6 0 6.342748 -0.258767 0.652454 29 6 0 5.180921 0.277371 -1.414455 30 6 0 6.368272 0.205806 -0.671552 31 6 0 7.606049 0.603003 -1.263892 32 1 0 -1.530796 -2.008691 1.069479 33 1 0 -0.332072 1.063939 1.199511 34 1 0 -1.766374 0.383438 2.001136 35 1 0 -0.133944 -2.135035 -1.652027 36 1 0 -1.794037 -2.674783 -1.326893 37 1 0 -0.424277 -3.510958 -0.570052 38 1 0 -0.985781 1.225734 -1.277545 39 1 0 -2.686388 0.084289 -2.517592 40 1 0 -5.988678 -1.270804 0.917934 41 1 0 -5.088627 -0.201810 -3.152064 42 1 0 -3.687871 2.036009 2.224129 43 1 0 3.095439 -1.208782 3.239828 44 1 0 -2.900948 4.328226 -1.165522 45 1 0 5.137314 -1.016684 2.241307 46 1 0 3.057970 -0.056591 -1.396713 47 1 0 7.264297 -0.319311 1.222366 48 1 0 5.204658 0.636772 -2.438284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545408 4.266740 6.301803 0.000000 5 N 4.998331 3.468861 6.048630 2.944633 0.000000 6 N 2.562168 5.332842 8.687363 3.058260 4.821441 7 N 5.869580 4.597160 6.344563 2.787169 1.350844 8 N 7.094646 4.645477 5.845542 4.734475 2.188133 9 N 9.345174 12.817764 15.677452 9.422261 11.093508 10 C 3.815701 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593700 2.916656 6.358416 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423578 2.826795 14 C 3.952759 4.109465 6.390999 2.829873 4.997077 15 C 1.749151 4.155645 7.834979 2.982936 4.293932 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233378 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255432 9.944756 4.298642 5.639097 19 C 6.554957 2.338523 2.347892 4.869204 4.354612 20 C 7.394580 4.115330 2.358433 4.140122 4.557354 21 C 5.884141 3.517128 5.730074 4.167352 1.340747 22 C 1.712500 6.014035 10.144194 5.040062 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624123 11.079010 5.079912 6.604519 25 C 7.016469 5.126419 6.190822 3.986297 2.087577 26 C 4.702662 8.726616 12.394466 6.453869 7.753613 27 C 4.966884 8.028016 10.984956 4.783215 6.665902 28 C 6.077046 9.995185 13.481954 7.370160 8.774995 29 C 6.285577 9.388989 12.192214 5.954590 7.826585 30 C 6.759460 10.295368 13.392632 7.158299 8.809844 31 C 8.183991 11.681751 14.639203 8.382562 10.049983 32 H 2.797390 2.360488 6.093244 3.311205 4.052524 33 H 3.241211 3.883500 7.410340 2.566104 2.075254 34 H 3.293685 2.292898 6.379517 3.357321 2.058593 35 H 4.400850 4.958010 6.931436 2.533733 5.181286 36 H 4.822379 3.916896 5.456267 3.126044 5.120309 37 H 3.893473 4.630879 7.088346 3.855179 5.911133 38 H 5.144976 4.566559 6.340466 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832431 40 H 6.973153 2.577306 2.611602 5.841861 5.044624 41 H 8.347283 5.199720 2.601035 4.762156 5.368724 42 H 5.781110 3.094357 5.749219 4.832960 2.128620 43 H 2.449356 6.825210 11.106873 6.073357 6.613654 44 H 7.958077 6.127096 6.627593 4.578431 3.128764 45 H 4.435178 8.713839 12.651423 6.959223 8.009401 46 H 4.893490 7.393833 10.047834 3.847196 5.988039 47 H 6.780615 10.862500 14.484505 8.413447 9.693097 48 H 7.109494 9.856983 12.293006 6.111569 8.124901 6 7 8 9 10 6 N 0.000000 7 N 5.117253 0.000000 8 N 6.985555 2.255301 0.000000 9 N 7.603008 10.709996 12.826150 0.000000 10 C 3.191379 2.945080 4.383163 10.308544 0.000000 11 C 2.483722 4.438948 5.825914 10.025458 1.556547 12 C 3.572426 2.419651 3.596791 10.386229 1.549796 13 C 4.631540 3.311428 4.125996 11.733797 1.531782 14 C 3.005294 5.365029 6.865298 10.069506 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298454 12.859311 2.570148 17 C 5.440898 3.591819 4.417904 12.085276 2.544956 18 C 1.375836 5.982774 7.794074 6.859193 4.382547 19 C 6.832323 5.042351 4.745344 14.146974 3.860725 20 C 6.783245 4.579112 4.853178 13.434526 3.840059 21 C 6.065904 2.199278 1.324150 12.361958 3.507349 22 C 2.314976 6.420943 7.943365 7.767969 4.753125 23 C 7.360894 5.196005 4.986906 14.384491 4.326827 24 C 2.449016 6.709759 8.678924 5.391732 5.485055 25 C 6.431145 1.323528 1.353623 11.833966 4.039402 26 C 3.734808 7.910126 9.799659 4.832235 6.781905 27 C 2.828077 6.496633 8.632893 4.832435 5.530957 28 C 4.870238 8.772308 10.743651 3.509834 7.876988 29 C 4.212187 7.516891 9.686844 3.509830 6.824572 30 C 5.063535 8.599044 10.694614 2.592084 7.898133 31 C 6.457914 9.733788 11.846727 1.163544 9.214388 32 H 3.327943 4.925373 5.933717 10.930033 2.141516 33 H 2.999969 2.717624 4.209001 9.419738 2.165625 34 H 4.023515 3.298860 3.917513 11.049605 2.202774 35 H 2.764484 5.292403 7.051502 9.268913 2.819165 36 H 4.039537 5.460259 6.747589 11.021685 2.763189 37 H 3.252029 6.374522 7.830227 10.137572 3.497063 38 H 3.752561 1.945067 4.033505 9.616008 1.929756 39 H 5.199207 3.495496 4.751156 11.358110 2.709281 40 H 7.576733 5.867555 5.275031 15.005668 4.724237 41 H 7.518901 5.168300 5.456330 13.820844 4.711611 42 H 6.403645 3.227065 2.154215 12.974371 3.908373 43 H 3.358867 7.255822 8.682851 7.738119 5.766215 44 H 7.142480 2.102567 2.149698 12.020993 4.873412 45 H 4.093910 8.330794 10.071939 5.636192 7.082132 46 H 2.452411 5.729195 7.918458 5.653347 4.739154 47 H 5.836998 9.733498 11.646484 3.491130 8.862300 48 H 4.845973 7.645812 9.865038 3.491061 7.149335 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827323 4.486854 17 C 3.561090 3.635195 1.395888 3.611512 4.890691 18 C 3.665200 4.404550 5.861330 4.277681 2.217233 19 C 4.445654 4.370776 2.449864 4.851224 5.829260 20 C 4.740911 4.791952 2.440275 4.675104 6.152065 21 C 4.803877 2.523854 3.402186 5.991623 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074385 5.062536 2.795182 5.183259 6.522171 24 C 4.924596 5.528366 6.982787 5.318047 3.578056 25 C 5.570262 3.465740 4.006572 6.469774 6.135909 26 C 6.154006 6.680765 8.288423 6.583145 4.722123 27 C 5.200803 5.764149 6.971630 5.365770 4.115869 28 C 7.344292 7.807704 9.382834 7.655802 5.970289 29 C 6.562420 7.036358 8.237096 6.632481 5.501384 30 C 7.522430 7.965422 9.363145 7.679895 6.298551 31 C 8.895587 9.288189 10.656931 8.982956 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745510 1.088790 2.860913 4.219361 3.077381 35 H 2.164019 4.187899 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746291 3.881244 2.131195 3.615205 4.907567 40 H 5.161664 5.049980 3.426969 5.635894 6.479563 41 H 5.624139 5.704419 3.426537 5.380062 7.007161 42 H 4.969628 2.862384 3.711719 6.238507 5.568646 43 H 4.949647 5.364375 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798620 7.183238 6.978317 45 H 6.339665 6.867382 8.570083 6.883504 4.849146 46 H 4.547176 5.149598 6.111829 4.615939 3.709169 47 H 8.285591 8.719489 10.374909 8.627785 6.868245 48 H 7.027727 7.464118 8.476820 6.967850 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620634 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440329 4.090188 6.840849 4.147672 4.709687 22 C 6.648725 7.243265 1.373378 8.011597 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881132 7.709850 1.467735 9.232579 9.085671 25 C 4.603354 4.080346 7.279772 5.198588 4.728395 26 C 9.106826 9.076651 2.508191 10.473586 10.449516 27 C 8.053822 7.461040 2.478592 9.350849 8.835714 28 C 10.293234 10.057262 3.777471 11.649735 11.440155 29 C 9.370144 8.619758 3.758572 10.646899 9.980087 30 C 10.414489 9.856387 4.267150 11.731822 11.230967 31 C 11.754092 11.065238 5.695663 13.054484 12.426880 32 H 2.755097 3.857362 4.315327 3.989272 4.830682 33 H 4.123354 4.468656 3.613358 5.446781 5.718558 34 H 2.909063 4.160999 4.714489 4.188937 5.155750 35 H 4.550465 3.809562 4.075327 5.572133 4.968424 36 H 3.361557 2.986909 5.339842 4.148429 3.837464 37 H 4.552373 4.617139 4.323422 5.521531 5.573070 38 H 3.982394 2.865928 4.858596 5.029571 4.178411 39 H 3.355177 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651738 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348580 4.590957 7.110548 3.981117 5.089850 43 H 7.567558 8.279112 2.219712 8.922197 9.548593 44 H 5.484116 4.605306 7.995033 5.958817 5.139718 45 H 9.245922 9.484270 2.740925 10.618173 10.833799 46 H 7.275070 6.488348 2.666107 8.525877 7.851139 47 H 11.234542 11.094394 4.655269 12.600881 12.476671 48 H 9.697484 8.689224 4.628206 10.915647 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711893 8.835276 0.000000 24 C 7.860924 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229768 8.000721 0.000000 26 C 8.956971 3.029838 11.059243 1.403627 9.169890 27 C 7.984244 3.768230 9.670132 1.403630 7.769413 28 C 10.004169 4.411477 12.148412 2.425153 10.005286 29 C 9.140212 4.951302 10.892675 2.426029 8.734032 30 C 10.089609 5.212501 12.076071 2.799649 9.809710 31 C 11.325033 6.617338 13.335417 4.228188 10.895677 32 H 4.797983 4.233725 4.857402 5.688929 5.924690 33 H 3.247193 3.775441 6.101288 4.632156 3.889984 34 H 2.645731 4.498242 5.139480 5.982707 4.132621 35 H 6.304934 4.871677 5.719033 4.864287 6.452185 36 H 5.961834 5.803171 4.322746 6.375335 6.415581 37 H 6.876245 4.697688 5.948852 5.370256 7.496907 38 H 3.670966 5.579700 5.075818 5.536911 3.128996 39 H 4.553980 7.206640 3.374994 7.310130 4.102674 40 H 4.638233 8.531014 2.164101 9.965673 5.933368 41 H 5.519541 9.390192 2.146743 9.746185 5.203544 42 H 1.080768 6.923091 4.803473 8.248598 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478621 5.778379 8.579183 1.081219 45 H 9.135712 2.738508 11.322701 2.164574 9.573107 46 H 7.326370 4.029116 8.748947 2.148171 7.002352 47 H 10.886916 5.076504 13.148642 3.409850 10.947496 48 H 9.442701 5.892872 11.027646 3.411086 8.807745 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732460 4.912486 6.826570 6.151796 7.009414 34 H 7.025623 6.429331 8.245558 7.742248 8.564303 35 H 6.188032 4.660919 7.125907 5.841569 6.979948 36 H 7.661231 6.340437 8.715631 7.574491 8.680470 37 H 6.510338 5.573562 7.606833 6.817822 7.743601 38 H 6.875140 5.164596 7.722434 6.240701 7.449133 39 H 8.704195 6.881850 9.575604 7.946618 9.241726 40 H 11.150186 10.190971 12.375733 11.515069 12.545958 41 H 11.133133 9.364072 12.047985 10.426529 11.729434 42 H 9.279997 8.532259 10.409106 9.746156 10.623588 43 H 2.927462 4.311192 4.259348 5.312271 5.292578 44 H 9.751029 8.197525 10.478142 9.043672 10.156614 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324337 3.300743 0.000000 34 H 9.927282 2.577937 1.778456 0.000000 35 H 8.219185 3.061659 4.289983 4.727910 0.000000 36 H 9.955375 2.501115 4.743217 4.519874 1.775655 37 H 9.049433 2.483798 4.906071 4.855775 1.774296 38 H 8.614379 4.033245 2.566966 3.473979 3.487209 39 H 10.381479 4.310805 4.507701 4.621127 3.491357 40 H 13.895616 4.521079 6.125970 4.662370 6.452093 41 H 12.859538 5.808994 6.569866 6.159168 5.525971 42 H 11.906823 4.727133 3.640899 2.544183 6.712122 43 H 6.626587 5.172264 4.590859 5.263720 5.934400 44 H 11.148271 6.857774 4.779966 5.184239 7.047463 45 H 4.583062 6.842584 5.943780 7.048329 6.647926 46 H 4.597579 5.563234 4.414561 5.917203 3.817516 47 H 2.673750 8.957178 7.721317 9.091389 8.142049 48 H 2.673390 8.041717 6.638630 8.268490 6.066448 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983685 4.822041 0.000000 39 H 3.134731 4.672885 2.394301 0.000000 40 H 4.960385 6.180206 6.006813 4.954214 0.000000 41 H 4.505682 6.274823 4.731284 2.501031 4.303222 42 H 6.195800 7.016219 4.496616 5.224567 4.234958 43 H 6.849167 5.674822 6.556667 8.261322 9.376365 44 H 7.091786 8.242650 3.647721 4.459274 6.724879 45 H 7.970256 6.712410 7.409659 9.223317 11.207301 46 H 5.513781 4.974140 4.243875 5.854389 9.416673 47 H 9.700536 8.515489 8.757883 10.637966 13.290574 48 H 7.821977 7.237325 6.325799 7.910762 11.840347 41 42 43 44 45 41 H 0.000000 42 H 5.989441 0.000000 43 H 10.433083 7.587728 0.000000 44 H 5.408651 4.166922 9.274817 0.000000 45 H 11.589752 9.338261 2.281052 10.236611 0.000000 46 H 8.334830 7.936992 4.777704 7.401943 4.298911 47 H 13.105120 11.247269 4.716003 11.429515 2.459395 48 H 10.352025 10.137704 6.332126 8.997089 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354391655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811822112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1604 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3345 2940. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001163 -0.000001784 -0.000001640 2 9 0.000000808 -0.000001225 0.000001023 3 9 -0.000000681 0.000000874 0.000002744 4 8 -0.000000531 0.000000727 0.000000424 5 7 0.000000569 -0.000000706 0.000002199 6 7 0.000000120 -0.000000111 -0.000001339 7 7 -0.000000313 0.000000241 0.000002698 8 7 0.000000338 -0.000000216 0.000003863 9 7 -0.000000784 0.000001281 -0.000003474 10 6 0.000000100 -0.000000078 0.000000788 11 6 0.000000235 -0.000000034 -0.000000583 12 6 0.000000596 -0.000000704 0.000001229 13 6 -0.000000085 0.000000339 0.000000924 14 6 -0.000000363 0.000000455 -0.000001289 15 6 0.000000450 -0.000000663 -0.000000939 16 6 0.000000146 -0.000000468 0.000001738 17 6 -0.000000983 0.000001118 0.000001318 18 6 0.000000440 -0.000000792 -0.000001923 19 6 0.000000004 -0.000000183 0.000001835 20 6 -0.000001100 0.000001296 0.000002138 21 6 0.000000660 -0.000000980 0.000003233 22 6 0.000001230 -0.000001554 -0.000001861 23 6 -0.000000364 0.000000771 0.000002027 24 6 0.000000283 -0.000000278 -0.000002214 25 6 -0.000000360 0.000000126 0.000003934 26 6 0.000000801 -0.000000745 -0.000002840 27 6 -0.000000369 0.000000678 -0.000002121 28 6 0.000000258 -0.000000357 -0.000003252 29 6 -0.000000492 0.000000966 -0.000002071 30 6 -0.000000158 0.000000592 -0.000002984 31 6 -0.000001004 0.000000778 -0.000002960 32 1 0.000000540 -0.000000732 -0.000000568 33 1 0.000000520 -0.000000791 0.000000906 34 1 0.000000897 -0.000001423 0.000001097 35 1 -0.000000730 0.000001102 -0.000001325 36 1 -0.000000599 0.000000841 -0.000000898 37 1 -0.000000232 0.000000376 -0.000002099 38 1 -0.000000627 0.000000867 0.000001335 39 1 -0.000001139 0.000001605 0.000001399 40 1 0.000000467 -0.000000698 0.000002058 41 1 -0.000001467 0.000002002 0.000002328 42 1 0.000000956 -0.000001525 0.000003227 43 1 0.000001615 -0.000002095 -0.000002237 44 1 -0.000000591 0.000000692 0.000004285 45 1 0.000001062 -0.000001480 -0.000003052 46 1 -0.000000644 0.000000967 -0.000001453 47 1 0.000000559 -0.000000763 -0.000003612 48 1 -0.000001204 0.000001691 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004285 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000067 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -3.46D-11 DEPred=-1.16D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.21544201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12645 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96802 0.00000 0.00000 0.00006 0.00006 -2.96796 D90 0.17559 0.00000 0.00000 0.00006 0.00006 0.17565 D91 0.18808 0.00000 0.00000 0.00007 0.00007 0.18815 D92 -2.95150 0.00000 0.00000 0.00007 0.00007 -2.95142 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00001 0.00001 -3.13176 D102 0.02237 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00001 -0.00001 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-4.548957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632426 2.627213 2 9 0 -3.562709 -1.019363 1.751042 3 9 0 -6.953523 -0.906442 -1.481348 4 8 0 -0.769921 0.276086 -1.203149 5 7 0 -2.139418 1.986225 0.764278 6 7 0 1.556486 -1.068174 0.257569 7 7 0 -1.855690 2.696793 -0.348993 8 7 0 -3.726955 3.486240 0.631578 9 7 0 8.614096 0.926948 -1.746269 10 6 0 -1.497957 -0.215980 -0.101479 11 6 0 -0.872979 -1.582269 0.305330 12 6 0 -1.382450 0.793789 1.068517 13 6 0 -2.971776 -0.418673 -0.466349 14 6 0 -0.802258 -2.536052 -0.888538 15 6 0 0.489474 -1.405555 0.914394 16 6 0 -3.934363 -0.804098 0.467477 17 6 0 -3.417764 -0.207646 -1.772130 18 6 0 2.656124 -0.963938 1.077846 19 6 0 -5.274468 -0.974691 0.158381 20 6 0 -4.752275 -0.367620 -2.134329 21 6 0 -3.261586 2.458927 1.325432 22 6 0 2.412122 -1.233229 2.402274 23 6 0 -5.660261 -0.748755 -1.156378 24 6 0 3.943298 -0.572076 0.491437 25 6 0 -2.836537 3.584767 -0.383184 26 6 0 5.139765 -0.644811 1.221742 27 6 0 3.983302 -0.109636 -0.833224 28 6 0 6.342737 -0.258813 0.652445 29 6 0 5.180877 0.277521 -1.414395 30 6 0 6.368241 0.205877 -0.671520 31 6 0 7.606011 0.603113 -1.263848 32 1 0 -1.530813 -2.008700 1.069488 33 1 0 -0.332032 1.063914 1.199454 34 1 0 -1.766340 0.383452 2.001103 35 1 0 -0.133954 -2.135109 -1.652011 36 1 0 -1.794059 -2.674825 -1.326879 37 1 0 -0.424318 -3.511010 -0.570015 38 1 0 -0.985772 1.225672 -1.277601 39 1 0 -2.686408 0.084222 -2.517604 40 1 0 -5.988680 -1.270738 0.917991 41 1 0 -5.088660 -0.201851 -3.152042 42 1 0 -3.687778 2.036091 2.224114 43 1 0 3.095440 -1.208858 3.239820 44 1 0 -2.900875 4.328207 -1.165609 45 1 0 5.137322 -1.016861 2.241252 46 1 0 3.057922 -0.056417 -1.396644 47 1 0 7.264296 -0.319420 1.222334 48 1 0 5.204600 0.637011 -2.438193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545443 4.266743 6.301801 0.000000 5 N 4.998373 3.468864 6.048634 2.944633 0.000000 6 N 2.562168 5.332823 8.687362 3.058252 4.821392 7 N 5.869629 4.597159 6.344559 2.787166 1.350844 8 N 7.094685 4.645497 5.845584 4.734486 2.188134 9 N 9.345170 12.817718 15.677445 9.422228 11.093376 10 C 3.815725 2.887986 5.669566 1.409199 2.451676 11 C 2.840248 3.105092 6.373538 2.395749 3.814269 12 C 3.593741 2.916657 6.358416 2.409082 1.444807 13 C 4.998485 2.372099 4.137929 2.423578 2.826799 14 C 3.952738 4.109479 6.391019 2.829867 4.997078 15 C 1.749149 4.155636 7.834979 2.982948 4.293924 16 C 5.235167 1.353516 3.594958 3.737844 3.331039 17 C 6.233390 3.618375 3.615863 2.751147 3.588956 18 C 2.536709 6.255410 9.944753 4.298649 5.639062 19 C 6.554954 2.338522 2.347892 4.869204 4.354615 20 C 7.394587 4.115331 2.358433 4.140120 4.557360 21 C 5.884177 3.517147 5.730107 4.167362 1.340747 22 C 1.712501 6.014020 10.144192 5.040090 5.810717 23 C 7.506174 3.595281 1.342758 4.996789 4.854417 24 C 3.975696 7.624094 11.079007 5.079905 6.604452 25 C 7.016515 5.126427 6.190840 3.986303 2.087577 26 C 4.702662 8.726597 12.394466 6.453878 7.753589 27 C 4.966882 8.027970 10.984949 4.783174 6.665759 28 C 6.077045 9.995159 13.481952 7.370160 8.774945 29 C 6.285573 9.388940 12.192207 5.954547 7.826430 30 C 6.759457 10.295328 13.392628 7.158276 8.809735 31 C 8.183987 11.681707 14.639197 8.382533 10.049860 32 H 2.797384 2.360488 6.093236 3.311205 4.052527 33 H 3.241262 3.883498 7.410341 2.566110 2.075254 34 H 3.293719 2.292893 6.379511 3.357322 2.058593 35 H 4.400828 4.958026 6.931470 2.533731 5.181287 36 H 4.822363 3.916922 5.456291 3.126026 5.120312 37 H 3.893435 4.630886 7.088358 3.855178 5.911133 38 H 5.145019 4.566560 6.340464 0.976652 2.465484 39 H 6.427127 4.495236 4.501502 2.331850 3.832436 40 H 6.973145 2.577305 2.611601 5.841861 5.044626 41 H 8.347291 5.199721 2.601035 4.762154 5.368731 42 H 5.781139 3.094388 5.749264 4.832974 2.128621 43 H 2.449359 6.825196 11.106869 6.073389 6.613668 44 H 7.958124 6.127103 6.627609 4.578434 3.128764 45 H 4.435178 8.713831 12.651422 6.959248 8.009427 46 H 4.893487 7.393778 10.047824 3.847127 5.987848 47 H 6.780615 10.862480 14.484505 8.413456 9.693073 48 H 7.109490 9.856925 12.292996 6.111506 8.124703 6 7 8 9 10 6 N 0.000000 7 N 5.117210 0.000000 8 N 6.985509 2.255300 0.000000 9 N 7.603008 10.709863 12.825977 0.000000 10 C 3.191359 2.945077 4.383177 10.308503 0.000000 11 C 2.483722 4.438944 5.825925 10.025458 1.556546 12 C 3.572379 2.419652 3.596793 10.386130 1.549796 13 C 4.631530 3.311426 4.126025 11.733769 1.531783 14 C 3.005312 5.365025 6.865320 10.069548 2.546801 15 C 1.297598 4.891339 6.464358 8.861670 2.529223 16 C 5.501202 4.152558 4.298482 12.859278 2.570150 17 C 5.440896 3.591818 4.417941 12.085265 2.544956 18 C 1.375835 5.982749 7.794033 6.859191 4.382538 19 C 6.832314 5.042347 4.745378 14.146948 3.860727 20 C 6.783246 4.579111 4.853222 13.434522 3.840060 21 C 6.065855 2.199277 1.324150 12.361802 3.507363 22 C 2.314976 6.420963 7.943364 7.767964 4.753135 23 C 7.360891 5.196001 4.986947 14.384478 4.326827 24 C 2.449016 6.709701 8.678845 5.391730 5.485035 25 C 6.431102 1.323528 1.353622 11.833807 4.039409 26 C 3.734803 7.910115 9.799623 4.832234 6.781900 27 C 2.828084 6.496487 8.632730 4.832434 5.530909 28 C 4.870235 8.772268 10.743582 3.509834 7.876974 29 C 4.212193 7.516731 9.686659 3.509828 6.824523 30 C 5.063536 8.598938 10.694477 2.592083 7.898099 31 C 6.457914 9.733665 11.846568 1.163544 9.214349 32 H 3.327944 4.925372 5.933732 10.930036 2.141515 33 H 2.999908 2.717630 4.208996 9.419621 2.165626 34 H 4.023469 3.298860 3.917513 11.049509 2.202771 35 H 2.764495 5.292401 7.051525 9.268951 2.819168 36 H 4.039549 5.460250 6.747619 11.021721 2.763186 37 H 3.252065 6.374519 7.830246 10.137651 3.497063 38 H 3.752540 1.945062 4.033512 9.615942 1.929756 39 H 5.199207 3.495496 4.751191 11.358104 2.709280 40 H 7.576723 5.867551 5.275062 15.005638 4.724239 41 H 7.518905 5.168299 5.456376 13.820851 4.711612 42 H 6.403598 3.227065 2.154214 12.974215 3.908392 43 H 3.358867 7.255851 8.682854 7.738108 5.766228 44 H 7.142439 2.102567 2.149697 12.020827 4.873417 45 H 4.093900 8.330835 10.071960 5.636193 7.082141 46 H 2.452424 5.728990 7.918249 5.653345 4.739087 47 H 5.836994 9.733486 11.646444 3.491131 8.862294 48 H 4.845981 7.645597 9.864800 3.491058 7.149272 11 12 13 14 15 11 C 0.000000 12 C 2.547089 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060776 0.000000 15 C 1.502818 2.892225 3.854950 2.489409 0.000000 16 C 3.162897 3.070301 1.395406 3.827339 4.486849 17 C 3.561090 3.635196 1.395888 3.611521 4.890696 18 C 3.665199 4.404517 5.861324 4.277688 2.217232 19 C 4.445656 4.370775 2.449864 4.851243 5.829256 20 C 4.740912 4.791954 2.440275 4.675118 6.152069 21 C 4.803886 2.523855 3.402212 5.991643 5.401262 22 C 3.912913 4.504052 6.154580 4.781112 2.437224 23 C 5.074387 5.062535 2.795182 5.183277 6.522171 24 C 4.924596 5.528309 6.982774 5.318067 3.578056 25 C 5.570266 3.465741 4.006586 6.469783 6.135908 26 C 6.154001 6.680744 8.288419 6.583139 4.722119 27 C 5.200809 5.764034 6.971600 5.365830 4.115873 28 C 7.344288 7.807663 9.382825 7.655808 5.970287 29 C 6.562426 7.036238 8.237065 6.632542 5.501388 30 C 7.522431 7.965336 9.363123 7.679930 6.298551 31 C 8.895587 9.288095 10.656905 8.982995 7.708734 32 H 1.094772 2.806413 2.638817 2.154706 2.114094 33 H 2.845060 1.092469 3.455606 4.188148 2.618093 34 H 2.745505 1.088790 2.860908 4.219358 3.077366 35 H 2.164018 4.187894 3.522100 1.090998 2.739953 36 H 2.169371 4.235401 2.686588 1.093192 3.442218 37 H 2.165079 4.704689 4.007847 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786241 3.728881 39 H 3.746288 3.881245 2.131194 3.615206 4.907573 40 H 5.161667 5.049979 3.426969 5.635915 6.479558 41 H 5.624140 5.704421 3.426538 5.380074 7.007167 42 H 4.969644 2.862387 3.711753 6.238536 5.568638 43 H 4.949648 5.364387 7.153404 5.830680 3.498194 44 H 6.419482 4.448489 4.798631 7.183246 6.978317 45 H 6.339653 6.867400 8.570088 6.883468 4.849137 46 H 4.547188 5.149444 6.111787 4.616032 3.709178 47 H 8.285585 8.719467 10.374906 8.627776 6.868241 48 H 7.027737 7.463968 8.476778 6.967934 6.135498 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620621 6.751775 0.000000 19 C 1.385830 2.786141 7.983723 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440356 4.090219 6.840805 4.147702 4.709721 22 C 6.648719 7.243276 1.373378 8.011590 8.524003 23 C 2.370378 2.387622 8.613961 1.388696 1.387836 24 C 7.881114 7.709849 1.467735 9.232564 9.085672 25 C 4.603366 4.080366 7.279742 5.198601 4.728417 26 C 9.106816 9.076656 2.508191 10.473577 10.449522 27 C 8.053789 7.461027 2.478592 9.350824 8.835708 28 C 10.293218 10.057264 3.777470 11.649723 11.440159 29 C 9.370109 8.619744 3.758571 10.646873 9.980081 30 C 10.414462 9.856380 4.267149 11.731801 11.230965 31 C 11.754061 11.065229 5.695661 13.054461 12.426877 32 H 2.755093 3.857353 4.315326 3.989266 4.830673 33 H 4.123354 4.468660 3.613316 5.446780 5.718562 34 H 2.909055 4.160996 4.714452 4.188930 5.155746 35 H 4.550487 3.809587 4.075328 5.572161 4.968454 36 H 3.361582 2.986911 5.339847 4.148458 3.837475 37 H 4.552382 4.617143 4.323441 5.521543 5.573077 38 H 3.982394 2.865929 4.858594 5.029569 4.178410 39 H 3.355178 1.084343 6.524458 3.870433 2.149155 40 H 2.154283 3.869951 8.651724 1.083858 3.414817 41 H 3.846560 2.167045 8.857450 3.404513 1.084608 42 H 3.348619 4.590994 7.110500 3.981161 5.089893 43 H 7.567552 8.279124 2.219711 8.922189 9.548602 44 H 5.484125 4.605324 7.995007 5.958828 5.139737 45 H 9.245919 9.484280 2.740923 10.618169 10.833806 46 H 7.275028 6.488326 2.666109 8.525847 7.851128 47 H 11.234531 11.094400 4.655269 12.600872 12.476678 48 H 9.697441 8.689203 4.628207 10.915615 10.012042 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711926 8.835275 0.000000 24 C 7.860845 2.536321 9.745504 0.000000 25 C 2.089868 7.649855 5.229785 8.000654 0.000000 26 C 8.956933 3.029840 11.059241 1.403628 9.169869 27 C 7.984091 3.768225 9.670119 1.403630 7.769256 28 C 10.004102 4.411476 12.148409 2.425152 10.005233 29 C 9.140042 4.951297 10.892662 2.426028 8.733853 30 C 10.089481 5.212496 12.076061 2.799648 9.809585 31 C 11.324888 6.617332 13.335406 4.228186 10.895532 32 H 4.797997 4.233723 4.857394 5.688930 5.924697 33 H 3.247186 3.775450 6.101289 4.632084 3.889985 34 H 2.645731 4.498238 5.139474 5.982650 4.132621 35 H 6.304952 4.871665 5.719064 4.864301 6.452198 36 H 5.961862 5.803166 4.322769 6.375350 6.415591 37 H 6.876261 4.697678 5.948863 5.370296 7.496916 38 H 3.670971 5.579728 5.075816 5.536888 3.129000 39 H 4.554007 7.206656 3.374994 7.310134 4.102695 40 H 4.638260 8.531001 2.164101 9.965654 5.933379 41 H 5.519575 9.390203 2.146743 9.746193 5.203567 42 H 1.080768 6.923076 4.803518 8.248517 3.149763 43 H 7.584808 1.081203 9.808188 2.945839 8.443538 44 H 3.135220 8.478638 5.778394 8.579119 1.081218 45 H 9.135726 2.738514 11.322701 2.164574 9.573143 46 H 7.326175 4.029110 8.748930 2.148172 7.002140 47 H 10.886875 5.076505 13.148641 3.409849 10.947474 48 H 9.442487 5.892865 11.027629 3.411086 8.807508 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717235 3.717186 2.451725 2.451520 1.428539 32 H 6.810285 6.134510 8.076435 7.512873 8.386329 33 H 5.732435 4.912343 6.826520 6.151650 7.009311 34 H 7.025598 6.429225 8.245515 7.742137 8.564220 35 H 6.188017 4.660981 7.125905 5.841632 6.979979 36 H 7.661223 6.340487 8.715634 7.574545 8.680499 37 H 6.510339 5.573664 7.606853 6.817928 7.743669 38 H 6.875146 5.164514 7.722423 6.240614 7.449082 39 H 8.704205 6.881841 9.575612 7.946610 9.241726 40 H 11.150173 10.190944 12.375716 11.515039 12.545933 41 H 11.133144 9.364075 12.047996 10.426534 11.729442 42 H 9.279952 8.532112 10.409033 9.745992 10.623460 43 H 2.927466 4.311181 4.259347 5.312259 5.292569 44 H 9.751013 8.197366 10.478093 9.043488 10.156488 45 H 1.085277 3.406938 2.133534 3.878283 3.390352 46 H 3.396502 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324225 3.300745 0.000000 34 H 9.927191 2.577939 1.778457 0.000000 35 H 8.219220 3.061658 4.289970 4.727904 0.000000 36 H 9.955408 2.501118 4.743211 4.519877 1.775655 37 H 9.049508 2.483795 4.906064 4.855770 1.774297 38 H 8.614319 4.033244 2.566972 3.473979 3.487209 39 H 10.381475 4.310794 4.507705 4.621123 3.491376 40 H 13.895588 4.521075 6.125968 4.662363 6.452121 41 H 12.859545 5.808984 6.569870 6.159164 5.526002 42 H 11.906678 4.727155 3.640891 2.544184 6.712148 43 H 6.626577 5.172263 4.590877 5.263723 5.934386 44 H 11.148122 6.857778 4.779967 5.184239 7.047475 45 H 4.583063 6.842573 5.943804 7.048341 6.647881 46 H 4.597578 5.563246 4.414370 5.917067 3.817623 47 H 2.673750 8.957174 7.721291 9.091364 8.142032 48 H 2.673389 8.041728 6.638450 8.268353 6.066539 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983671 4.822040 0.000000 39 H 3.134717 4.672884 2.394302 0.000000 40 H 4.960418 6.180219 6.006811 4.954214 0.000000 41 H 4.505687 6.274829 4.731284 2.501033 4.303223 42 H 6.195841 7.016243 4.496624 5.224598 4.235000 43 H 6.849160 5.674808 6.556701 8.261341 9.376351 44 H 7.091792 8.242657 3.647723 4.459294 6.724888 45 H 7.970222 6.712365 7.409694 9.223332 11.207292 46 H 5.513859 4.974286 4.243747 5.854371 9.416641 47 H 9.700526 8.515488 8.757888 10.637978 13.290561 48 H 7.822052 7.237464 6.325678 7.910745 11.840312 41 42 43 44 45 41 H 0.000000 42 H 5.989483 0.000000 43 H 10.433095 7.587714 0.000000 44 H 5.408674 4.166922 9.274842 0.000000 45 H 11.589762 9.338266 2.281071 10.236653 0.000000 46 H 8.334829 7.936810 4.777691 7.401728 4.298912 47 H 13.105133 11.247219 4.716006 11.429497 2.459397 48 H 10.352027 10.137501 6.332111 8.996839 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865681 0.0627993 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1361656222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0819087669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3514. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2741 1905. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3514. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2812 2471. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001451 -0.000001681 -0.000001023 2 9 0.000000965 -0.000001206 0.000001096 3 9 -0.000000590 0.000000908 0.000002710 4 8 -0.000000633 0.000000864 0.000000901 5 7 0.000000330 -0.000000247 0.000002299 6 7 0.000000014 -0.000000310 -0.000001477 7 7 -0.000000217 0.000000189 0.000002762 8 7 0.000000064 -0.000000743 0.000004383 9 7 -0.000000796 0.000001237 -0.000003419 10 6 -0.000000183 0.000000311 0.000000229 11 6 0.000000218 -0.000000631 -0.000000578 12 6 0.000000312 -0.000000856 0.000001204 13 6 -0.000000259 0.000000136 0.000001597 14 6 -0.000000406 0.000000806 -0.000001219 15 6 0.000000462 -0.000000505 -0.000001611 16 6 0.000000407 -0.000000251 0.000000875 17 6 -0.000000740 0.000001131 0.000001612 18 6 0.000000876 -0.000000477 -0.000001705 19 6 0.000000096 -0.000000187 0.000001861 20 6 -0.000000795 0.000001400 0.000001933 21 6 0.000000331 -0.000000807 0.000003264 22 6 0.000001057 -0.000001610 -0.000002152 23 6 -0.000000837 0.000000537 0.000002427 24 6 0.000000063 -0.000000344 -0.000002242 25 6 0.000000271 0.000000113 0.000003440 26 6 0.000000265 -0.000000799 -0.000002798 27 6 -0.000000388 0.000000431 -0.000001591 28 6 0.000000489 -0.000000329 -0.000003135 29 6 -0.000000882 0.000001040 -0.000002489 30 6 -0.000000424 0.000000400 -0.000002624 31 6 -0.000000194 0.000001054 -0.000003404 32 1 0.000000497 -0.000000759 -0.000000604 33 1 0.000000618 -0.000000869 0.000000847 34 1 0.000001041 -0.000001246 0.000001187 35 1 -0.000000781 0.000001027 -0.000001328 36 1 -0.000000589 0.000000835 -0.000000902 37 1 -0.000000185 0.000000317 -0.000002097 38 1 -0.000000592 0.000000726 0.000001255 39 1 -0.000001251 0.000001636 0.000001286 40 1 0.000000457 -0.000000691 0.000001985 41 1 -0.000001474 0.000002013 0.000002308 42 1 0.000001143 -0.000001626 0.000003080 43 1 0.000001464 -0.000002181 -0.000002215 44 1 -0.000000633 0.000000760 0.000004277 45 1 0.000001121 -0.000001379 -0.000003124 46 1 -0.000000676 0.000000934 -0.000001455 47 1 0.000000609 -0.000000710 -0.000003642 48 1 -0.000001091 0.000001638 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004383 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000092 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.59D-11 DEPred=-4.55D-11 R=-3.50D-01 Trust test=-3.50D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.08214575D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47226 0.52774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 -0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 0.00000 1.91269 A5 2.26706 -0.00000 -0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 -0.00000 0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 -0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 -0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 -0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 -0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 -0.00000 0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 -0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 -0.00000 0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 -0.00000 0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 -0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 -0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 0.00000 2.11124 A50 2.12339 -0.00000 -0.00000 0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 -0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 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0.00000 2.10862 A73 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 -0.00000 0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A76 2.10122 0.00000 -0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 -0.00000 -0.00000 0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 -0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 -0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 -0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 -0.00000 0.00000 0.00000 -0.00432 D4 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D5 -2.85325 -0.00000 -0.00000 -0.00000 -0.00000 -2.85326 D6 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.203895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632382 2.627218 2 9 0 -3.562715 -1.019384 1.751031 3 9 0 -6.953509 -0.906458 -1.481382 4 8 0 -0.769919 0.276121 -1.203125 5 7 0 -2.139447 1.986226 0.764309 6 7 0 1.556494 -1.068167 0.257568 7 7 0 -1.855714 2.696811 -0.348949 8 7 0 -3.727010 3.486213 0.631600 9 7 0 8.614121 0.926870 -1.746298 10 6 0 -1.497959 -0.215963 -0.101467 11 6 0 -0.872972 -1.582253 0.305330 12 6 0 -1.382468 0.793794 1.068541 13 6 0 -2.971774 -0.418664 -0.466349 14 6 0 -0.802246 -2.536024 -0.888546 15 6 0 0.489479 -1.405535 0.914394 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417754 -0.207626 -1.772131 18 6 0 2.656131 -0.963921 1.077845 19 6 0 -5.274465 -0.974711 0.158359 20 6 0 -4.752261 -0.367608 -2.134341 21 6 0 -3.261633 2.458901 1.325449 22 6 0 2.412124 -1.233193 2.402277 23 6 0 -5.660250 -0.748763 -1.156401 24 6 0 3.943308 -0.572076 0.491432 25 6 0 -2.836576 3.584767 -0.383146 26 6 0 5.139769 -0.644771 1.221751 27 6 0 3.983321 -0.109693 -0.833249 28 6 0 6.342744 -0.258793 0.652448 29 6 0 5.180900 0.277443 -1.414426 30 6 0 6.368258 0.205838 -0.671538 31 6 0 7.606032 0.603053 -1.263873 32 1 0 -1.530804 -2.008694 1.069484 33 1 0 -0.332054 1.063929 1.199486 34 1 0 -1.766359 0.383445 2.001122 35 1 0 -0.133949 -2.135069 -1.652019 36 1 0 -1.794047 -2.674802 -1.326885 37 1 0 -0.424296 -3.510981 -0.570034 38 1 0 -0.985776 1.225706 -1.277570 39 1 0 -2.686396 0.084258 -2.517597 40 1 0 -5.988679 -1.270774 0.917960 41 1 0 -5.088641 -0.201830 -3.152054 42 1 0 -3.687831 2.036045 2.224120 43 1 0 3.095440 -1.208815 3.239825 44 1 0 -2.900915 4.328217 -1.165563 45 1 0 5.137320 -1.016773 2.241278 46 1 0 3.057947 -0.056504 -1.396679 47 1 0 7.264298 -0.319369 1.222348 48 1 0 5.204630 0.636889 -2.438240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545423 4.266741 6.301802 0.000000 5 N 4.998350 3.468862 6.048632 2.944633 0.000000 6 N 2.562168 5.332834 8.687362 3.058256 4.821419 7 N 5.869602 4.597159 6.344562 2.787168 1.350844 8 N 7.094665 4.645484 5.845558 4.734479 2.188134 9 N 9.345172 12.817743 15.677448 9.422245 11.093448 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593718 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952750 4.109471 6.391007 2.829870 4.997077 15 C 1.749150 4.155641 7.834979 2.982941 4.293929 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255422 9.944754 4.298645 5.639082 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517135 5.730086 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040074 5.810714 23 C 7.506174 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079008 5.079908 6.604489 25 C 7.016490 5.126422 6.190830 3.986299 2.087577 26 C 4.702662 8.726609 12.394466 6.453873 7.753605 27 C 4.966883 8.027995 10.984952 4.783195 6.665835 28 C 6.077045 9.995174 13.481953 7.370160 8.774975 29 C 6.285575 9.388966 12.192210 5.954569 7.826513 30 C 6.759459 10.295350 13.392630 7.158288 8.809795 31 C 8.183989 11.681731 14.639199 8.382549 10.049927 32 H 2.797387 2.360488 6.093240 3.311205 4.052526 33 H 3.241234 3.883499 7.410340 2.566107 2.075254 34 H 3.293701 2.292896 6.379515 3.357321 2.058593 35 H 4.400841 4.958017 6.931450 2.533732 5.181286 36 H 4.822371 3.916907 5.456277 3.126036 5.120310 37 H 3.893456 4.630883 7.088351 3.855178 5.911133 38 H 5.144995 4.566559 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781124 3.094368 5.749236 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073371 6.613661 44 H 7.958098 6.127099 6.627600 4.578432 3.128764 45 H 4.435178 8.713837 12.651423 6.959235 8.009418 46 H 4.893488 7.393807 10.047828 3.847162 5.987947 47 H 6.780615 10.862493 14.484505 8.413452 9.693090 48 H 7.109492 9.856956 12.293000 6.111538 8.124808 6 7 8 9 10 6 N 0.000000 7 N 5.117234 0.000000 8 N 6.985534 2.255300 0.000000 9 N 7.603009 10.709935 12.826072 0.000000 10 C 3.191370 2.945079 4.383168 10.308525 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572405 2.419652 3.596792 10.386184 1.549796 13 C 4.631535 3.311428 4.126007 11.733784 1.531782 14 C 3.005302 5.365028 6.865306 10.069525 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501209 4.152560 4.298465 12.859296 2.570149 17 C 5.440897 3.591819 4.417919 12.085270 2.544956 18 C 1.375836 5.982763 7.794056 6.859192 4.382543 19 C 6.832319 5.042349 4.745357 14.146962 3.860726 20 C 6.783245 4.579113 4.853196 13.434523 3.840060 21 C 6.065882 2.199277 1.324150 12.361888 3.507355 22 C 2.314976 6.420952 7.943366 7.767967 4.753130 23 C 7.360892 5.196004 4.986922 14.384484 4.326827 24 C 2.449016 6.709733 8.678890 5.391731 5.485046 25 C 6.431125 1.323528 1.353623 11.833894 4.039405 26 C 3.734805 7.910123 9.799646 4.832235 6.781903 27 C 2.828081 6.496564 8.632817 4.832435 5.530934 28 C 4.870236 8.772292 10.743623 3.509834 7.876982 29 C 4.212190 7.516815 9.686758 3.509829 6.824549 30 C 5.063536 8.598996 10.694553 2.592083 7.898118 31 C 6.457914 9.733732 11.846656 1.163544 9.214370 32 H 3.327944 4.925373 5.933723 10.930035 2.141516 33 H 2.999943 2.717627 4.209000 9.419685 2.165626 34 H 4.023495 3.298860 3.917513 11.049562 2.202773 35 H 2.764489 5.292402 7.051511 9.268931 2.819166 36 H 4.039542 5.460255 6.747601 11.021702 2.763188 37 H 3.252045 6.374521 7.830234 10.137608 3.497063 38 H 3.752551 1.945065 4.033507 9.615978 1.929756 39 H 5.199206 3.495497 4.751170 11.358106 2.709281 40 H 7.576728 5.867553 5.275042 15.005654 4.724238 41 H 7.518902 5.168301 5.456349 13.820846 4.711611 42 H 6.403625 3.227065 2.154215 12.974302 3.908381 43 H 3.358867 7.255835 8.682854 7.738114 5.766220 44 H 7.142461 2.102567 2.149697 12.020917 4.873414 45 H 4.093905 8.330816 10.071955 5.636192 7.082137 46 H 2.452418 5.729096 7.918358 5.653346 4.739122 47 H 5.836996 9.733496 11.646471 3.491130 8.862298 48 H 4.845977 7.645710 9.864925 3.491060 7.149305 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827330 4.486852 17 C 3.561090 3.635196 1.395888 3.611515 4.890693 18 C 3.665199 4.404536 5.861327 4.277684 2.217233 19 C 4.445655 4.370775 2.449864 4.851232 5.829258 20 C 4.740911 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401266 22 C 3.912913 4.504050 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183267 6.522171 24 C 4.924596 5.528340 6.982781 5.318056 3.578056 25 C 5.570263 3.465740 4.006578 6.469777 6.135908 26 C 6.154003 6.680758 8.288422 6.583141 4.722121 27 C 5.200806 5.764095 6.971616 5.365799 4.115871 28 C 7.344290 7.807687 9.382830 7.655804 5.970288 29 C 6.562423 7.036302 8.237081 6.632510 5.501386 30 C 7.522430 7.965383 9.363135 7.679911 6.298551 31 C 8.895587 9.288147 10.656919 8.982974 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188152 2.618100 34 H 2.745508 1.088790 2.860911 4.219360 3.077375 35 H 2.164018 4.187897 3.522088 1.090998 2.739956 36 H 2.169371 4.235401 2.686582 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635903 6.479561 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711732 6.238518 5.568643 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419480 4.448488 4.798625 7.183241 6.978317 45 H 6.339658 6.867394 8.570086 6.883485 4.849142 46 H 4.547182 5.149524 6.111808 4.615984 3.709173 47 H 8.285588 8.719482 10.374908 8.627779 6.868243 48 H 7.027732 7.464047 8.476799 6.967890 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440339 4.090200 6.840830 4.147684 4.709700 22 C 6.648723 7.243270 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881124 7.709849 1.467735 9.232572 9.085671 25 C 4.603359 4.080354 7.279759 5.198593 4.728404 26 C 9.106822 9.076653 2.508191 10.473583 10.449519 27 C 8.053806 7.461033 2.478592 9.350837 8.835709 28 C 10.293227 10.057262 3.777470 11.649730 11.440156 29 C 9.370128 8.619750 3.758571 10.646886 9.980083 30 C 10.414477 9.856383 4.267149 11.731812 11.230965 31 C 11.754078 11.065233 5.695662 13.054473 12.426878 32 H 2.755095 3.857357 4.315327 3.989270 4.830678 33 H 4.123354 4.468657 3.613340 5.446781 5.718560 34 H 2.909060 4.160998 4.714473 4.188934 5.155749 35 H 4.550474 3.809572 4.075327 5.572145 4.968436 36 H 3.361568 2.986909 5.339844 4.148441 3.837468 37 H 4.552377 4.617141 4.323431 5.521536 5.573072 38 H 3.982394 2.865929 4.858594 5.029570 4.178411 39 H 3.355178 1.084343 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348595 4.590971 7.110528 3.981134 5.089867 43 H 7.567555 8.279117 2.219712 8.922194 9.548597 44 H 5.484119 4.605314 7.995021 5.958821 5.139726 45 H 9.245921 9.484274 2.740924 10.618172 10.833802 46 H 7.275049 6.488336 2.666108 8.525862 7.851132 47 H 11.234538 11.094396 4.655269 12.600878 12.476674 48 H 9.697463 8.689213 4.628206 10.915631 10.012045 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711905 8.835276 0.000000 24 C 7.860889 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229775 8.000691 0.000000 26 C 8.956958 3.029839 11.059242 1.403627 9.169884 27 C 7.984173 3.768227 9.670125 1.403630 7.769339 28 C 10.004142 4.411477 12.148410 2.425153 10.005265 29 C 9.140133 4.951299 10.892668 2.426028 8.733948 30 C 10.089552 5.212499 12.076066 2.799649 9.809653 31 C 11.324968 6.617335 13.335411 4.228187 10.895611 32 H 4.797989 4.233724 4.857399 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632124 3.889984 34 H 2.645731 4.498241 5.139478 5.982682 4.132621 35 H 6.304941 4.871672 5.719046 4.864294 6.452190 36 H 5.961845 5.803169 4.322756 6.375342 6.415584 37 H 6.876251 4.697684 5.948856 5.370274 7.496911 38 H 3.670968 5.579712 5.075817 5.536900 3.128997 39 H 4.553991 7.206647 3.374994 7.310131 4.102683 40 H 4.638243 8.531009 2.164101 9.965665 5.933373 41 H 5.519555 9.390196 2.146743 9.746188 5.203554 42 H 1.080768 6.923086 4.803490 8.248563 3.149764 43 H 7.584811 1.081203 9.808188 2.945841 8.443528 44 H 3.135220 8.478629 5.778386 8.579154 1.081218 45 H 9.135724 2.738512 11.322701 2.164574 9.573128 46 H 7.326277 4.029113 8.748938 2.148172 7.002249 47 H 10.886903 5.076505 13.148642 3.409850 10.947490 48 H 9.442600 5.892869 11.027637 3.411086 8.807632 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732452 4.912419 6.826549 6.151728 7.009368 34 H 7.025614 6.429282 8.245541 7.742197 8.564266 35 H 6.188024 4.660949 7.125905 5.841599 6.979963 36 H 7.661226 6.340462 8.715632 7.574517 8.680484 37 H 6.510336 5.573610 7.606840 6.817872 7.743632 38 H 6.875143 5.164556 7.722429 6.240659 7.449109 39 H 8.704199 6.881844 9.575607 7.946613 9.241725 40 H 11.150181 10.190958 12.375726 11.515055 12.545947 41 H 11.133137 9.364072 12.047989 10.426529 11.729437 42 H 9.279981 8.532191 10.409077 9.746081 10.623532 43 H 2.927464 4.311186 4.259348 5.312265 5.292574 44 H 9.751024 8.197450 10.478123 9.043585 10.156556 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324287 3.300744 0.000000 34 H 9.927241 2.577938 1.778457 0.000000 35 H 8.219201 3.061658 4.289977 4.727907 0.000000 36 H 9.955390 2.501116 4.743214 4.519875 1.775655 37 H 9.049467 2.483797 4.906068 4.855773 1.774296 38 H 8.614351 4.033245 2.566969 3.473979 3.487209 39 H 10.381476 4.310800 4.507703 4.621126 3.491364 40 H 13.895603 4.521077 6.125969 4.662367 6.452105 41 H 12.859540 5.808989 6.569868 6.159166 5.525983 42 H 11.906759 4.727142 3.640896 2.544184 6.712132 43 H 6.626582 5.172264 4.590868 5.263722 5.934394 44 H 11.148203 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842578 5.943795 7.048338 6.647903 46 H 4.597579 5.563240 4.414470 5.917138 3.817569 47 H 2.673750 8.957176 7.721309 9.091381 8.142040 48 H 2.673390 8.041723 6.638545 8.268425 6.066492 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134724 4.672884 2.394302 0.000000 40 H 4.960399 6.180212 6.006812 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195816 7.016228 4.496619 5.224579 4.234974 43 H 6.849164 5.674816 6.556682 8.261330 9.376359 44 H 7.091788 8.242652 3.647722 4.459283 6.724883 45 H 7.970238 6.712385 7.409677 9.223324 11.207298 46 H 5.513820 4.974210 4.243813 5.854379 9.416658 47 H 9.700530 8.515486 8.757886 10.637971 13.290569 48 H 7.822014 7.237391 6.325741 7.910752 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433088 7.587724 0.000000 44 H 5.408661 4.166922 9.274828 0.000000 45 H 11.589756 9.338270 2.281063 10.236635 0.000000 46 H 8.334828 7.936905 4.777697 7.401839 4.298911 47 H 13.105125 11.247252 4.716005 11.429511 2.459396 48 H 10.352024 10.137609 6.332118 8.996970 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358375327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815806131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3344 2939. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001306 -0.000001758 -0.000001358 2 9 0.000000836 -0.000001198 0.000000942 3 9 -0.000000747 0.000000877 0.000002698 4 8 -0.000000553 0.000000798 0.000000618 5 7 0.000000331 -0.000000566 0.000002413 6 7 0.000000171 -0.000000150 -0.000001423 7 7 -0.000000177 0.000000123 0.000002721 8 7 0.000000347 -0.000000495 0.000004078 9 7 -0.000000781 0.000001280 -0.000003455 10 6 -0.000000126 0.000000049 0.000000552 11 6 0.000000142 -0.000000234 -0.000000595 12 6 0.000000463 -0.000000729 0.000001182 13 6 -0.000000291 0.000000224 0.000001217 14 6 -0.000000393 0.000000571 -0.000001267 15 6 0.000000471 -0.000000616 -0.000001180 16 6 0.000000336 -0.000000360 0.000001341 17 6 -0.000000751 0.000001108 0.000001603 18 6 0.000000506 -0.000000711 -0.000001800 19 6 0.000000157 -0.000000180 0.000001928 20 6 -0.000000977 0.000001356 0.000001975 21 6 0.000000635 -0.000000918 0.000003158 22 6 0.000001167 -0.000001567 -0.000001992 23 6 -0.000000529 0.000000667 0.000002255 24 6 0.000000185 -0.000000307 -0.000002223 25 6 -0.000000328 0.000000281 0.000003750 26 6 0.000000674 -0.000000764 -0.000002816 27 6 -0.000000348 0.000000613 -0.000001978 28 6 0.000000355 -0.000000314 -0.000003316 29 6 -0.000000546 0.000000998 -0.000002173 30 6 -0.000000242 0.000000521 -0.000002852 31 6 -0.000000830 0.000000831 -0.000003066 32 1 0.000000545 -0.000000743 -0.000000587 33 1 0.000000584 -0.000000814 0.000000890 34 1 0.000000965 -0.000001349 0.000001120 35 1 -0.000000738 0.000001079 -0.000001334 36 1 -0.000000581 0.000000843 -0.000000891 37 1 -0.000000209 0.000000349 -0.000002095 38 1 -0.000000607 0.000000807 0.000001290 39 1 -0.000001196 0.000001617 0.000001338 40 1 0.000000447 -0.000000693 0.000002017 41 1 -0.000001487 0.000002009 0.000002292 42 1 0.000001060 -0.000001534 0.000003116 43 1 0.000001540 -0.000002129 -0.000002239 44 1 -0.000000586 0.000000705 0.000004280 45 1 0.000001078 -0.000001447 -0.000003072 46 1 -0.000000664 0.000000953 -0.000001449 47 1 0.000000556 -0.000000748 -0.000003625 48 1 -0.000001172 0.000001666 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000032 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.36D-12 DEPred=-4.20D-11 R= 3.25D-02 Trust test= 3.25D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.24861026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12645 D87 3.13054 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96799 0.00000 0.00000 0.00002 0.00002 -2.96797 D90 0.17562 0.00000 0.00000 0.00002 0.00002 0.17564 D91 0.18811 0.00000 0.00000 0.00003 0.00003 0.18814 D92 -2.95146 0.00000 0.00000 0.00003 0.00003 -2.95143 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.228719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632410 2.627214 2 9 0 -3.562709 -1.019366 1.751040 3 9 0 -6.953519 -0.906449 -1.481356 4 8 0 -0.769921 0.276098 -1.203142 5 7 0 -2.139427 1.986226 0.764288 6 7 0 1.556489 -1.068172 0.257568 7 7 0 -1.855698 2.696799 -0.348979 8 7 0 -3.726974 3.486230 0.631584 9 7 0 8.614105 0.926923 -1.746276 10 6 0 -1.497957 -0.215974 -0.101476 11 6 0 -0.872977 -1.582263 0.305329 12 6 0 -1.382455 0.793791 1.068524 13 6 0 -2.971776 -0.418669 -0.466348 14 6 0 -0.802254 -2.536043 -0.888542 15 6 0 0.489476 -1.405549 0.914393 16 6 0 -3.934363 -0.804100 0.467475 17 6 0 -3.417761 -0.207641 -1.772130 18 6 0 2.656127 -0.963933 1.077845 19 6 0 -5.274467 -0.974696 0.158376 20 6 0 -4.752271 -0.367619 -2.134332 21 6 0 -3.261602 2.458918 1.325436 22 6 0 2.412122 -1.233217 2.402275 23 6 0 -5.660258 -0.748759 -1.156384 24 6 0 3.943301 -0.572076 0.491436 25 6 0 -2.836551 3.584766 -0.383172 26 6 0 5.139767 -0.644801 1.221745 27 6 0 3.983308 -0.109652 -0.833231 28 6 0 6.342740 -0.258810 0.652446 29 6 0 5.180885 0.277498 -1.414404 30 6 0 6.368247 0.205864 -0.671525 31 6 0 7.606018 0.603094 -1.263854 32 1 0 -1.530810 -2.008697 1.069485 33 1 0 -0.332038 1.063920 1.199461 34 1 0 -1.766343 0.383451 2.001109 35 1 0 -0.133952 -2.135095 -1.652015 36 1 0 -1.794055 -2.674816 -1.326882 37 1 0 -0.424311 -3.511000 -0.570023 38 1 0 -0.985774 1.225684 -1.277593 39 1 0 -2.686405 0.084231 -2.517603 40 1 0 -5.988679 -1.270748 0.917983 41 1 0 -5.088655 -0.201848 -3.152046 42 1 0 -3.687795 2.036074 2.224115 43 1 0 3.095439 -1.208843 3.239822 44 1 0 -2.900890 4.328210 -1.165595 45 1 0 5.137322 -1.016838 2.241259 46 1 0 3.057930 -0.056440 -1.396654 47 1 0 7.264297 -0.319409 1.222338 48 1 0 5.204610 0.636976 -2.438206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455012 0.000000 3 F 8.771405 4.686014 0.000000 4 O 4.545437 4.266742 6.301802 0.000000 5 N 4.998365 3.468861 6.048634 2.944633 0.000000 6 N 2.562168 5.332826 8.687362 3.058255 4.821401 7 N 5.869620 4.597157 6.344561 2.787167 1.350844 8 N 7.094677 4.645488 5.845574 4.734483 2.188134 9 N 9.345171 12.817725 15.677448 9.422235 11.093399 10 C 3.815720 2.887984 5.669566 1.409198 2.451676 11 C 2.840248 3.105092 6.373537 2.395749 3.814270 12 C 3.593732 2.916655 6.358417 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826799 14 C 3.952742 4.109478 6.391015 2.829868 4.997078 15 C 1.749150 4.155637 7.834978 2.982946 4.293925 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233386 3.618374 3.615863 2.751147 3.588956 18 C 2.536709 6.255412 9.944753 4.298649 5.639068 19 C 6.554953 2.338522 2.347892 4.869204 4.354614 20 C 7.394584 4.115331 2.358433 4.140121 4.557361 21 C 5.884169 3.517138 5.730099 4.167360 1.340747 22 C 1.712500 6.014021 10.144191 5.040086 5.810715 23 C 7.506172 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624098 11.079008 5.079907 6.604464 25 C 7.016506 5.126422 6.190836 3.986301 2.087577 26 C 4.702662 8.726600 12.394466 6.453878 7.753595 27 C 4.966882 8.027977 10.984951 4.783182 6.665782 28 C 6.077045 9.995163 13.481953 7.370161 8.774956 29 C 6.285574 9.388947 12.192210 5.954555 7.826456 30 C 6.759457 10.295334 13.392630 7.158282 8.809754 31 C 8.183988 11.681714 14.639199 8.382540 10.049881 32 H 2.797385 2.360489 6.093236 3.311205 4.052527 33 H 3.241254 3.883498 7.410341 2.566108 2.075254 34 H 3.293710 2.292894 6.379514 3.357322 2.058593 35 H 4.400833 4.958025 6.931464 2.533732 5.181287 36 H 4.822366 3.916919 5.456286 3.126029 5.120311 37 H 3.893443 4.630887 7.088355 3.855178 5.911134 38 H 5.145011 4.566559 6.340465 0.976652 2.465485 39 H 6.427123 4.495236 4.501501 2.331851 3.832437 40 H 6.973145 2.577306 2.611601 5.841861 5.044625 41 H 8.347288 5.199720 2.601035 4.762155 5.368732 42 H 5.781131 3.094376 5.749254 4.832970 2.128620 43 H 2.449358 6.825197 11.106868 6.073383 6.613664 44 H 7.958115 6.127098 6.627606 4.578433 3.128764 45 H 4.435178 8.713832 12.651422 6.959246 8.009426 46 H 4.893487 7.393786 10.047826 3.847139 5.987877 47 H 6.780615 10.862483 14.484505 8.413456 9.693080 48 H 7.109490 9.856934 12.292999 6.111517 8.124735 6 7 8 9 10 6 N 0.000000 7 N 5.117219 0.000000 8 N 6.985517 2.255300 0.000000 9 N 7.603009 10.709887 12.826009 0.000000 10 C 3.191363 2.945078 4.383173 10.308511 0.000000 11 C 2.483722 4.438945 5.825922 10.025459 1.556547 12 C 3.572387 2.419652 3.596792 10.386146 1.549796 13 C 4.631532 3.311427 4.126017 11.733775 1.531782 14 C 3.005309 5.365026 6.865314 10.069541 2.546801 15 C 1.297598 4.891340 6.464358 8.861670 2.529223 16 C 5.501204 4.152557 4.298473 12.859284 2.570149 17 C 5.440897 3.591820 4.417933 12.085269 2.544956 18 C 1.375835 5.982754 7.794041 6.859191 4.382540 19 C 6.832316 5.042347 4.745368 14.146953 3.860726 20 C 6.783246 4.579113 4.853212 13.434524 3.840060 21 C 6.065864 2.199277 1.324150 12.361830 3.507359 22 C 2.314976 6.420959 7.943364 7.767965 4.753133 23 C 7.360891 5.196002 4.986937 14.384482 4.326827 24 C 2.449016 6.709712 8.678860 5.391730 5.485039 25 C 6.431110 1.323528 1.353623 11.833837 4.039407 26 C 3.734804 7.910120 9.799633 4.832234 6.781902 27 C 2.828083 6.496512 8.632758 4.832434 5.530917 28 C 4.870235 8.772278 10.743598 3.509833 7.876977 29 C 4.212192 7.516758 9.686691 3.509828 6.824531 30 C 5.063536 8.598958 10.694503 2.592083 7.898106 31 C 6.457914 9.733688 11.846598 1.163544 9.214357 32 H 3.327944 4.925372 5.933727 10.930036 2.141515 33 H 2.999919 2.717628 4.208998 9.419640 2.165626 34 H 4.023476 3.298860 3.917513 11.049523 2.202772 35 H 2.764494 5.292402 7.051519 9.268945 2.819168 36 H 4.039547 5.460251 6.747611 11.021716 2.763187 37 H 3.252059 6.374519 7.830240 10.137638 3.497063 38 H 3.752545 1.945064 4.033510 9.615956 1.929756 39 H 5.199208 3.495499 4.751185 11.358108 2.709280 40 H 7.576724 5.867551 5.275051 15.005644 4.724238 41 H 7.518905 5.168302 5.456367 13.820852 4.711611 42 H 6.403606 3.227065 2.154215 12.974243 3.908386 43 H 3.358867 7.255846 8.682853 7.738110 5.766225 44 H 7.142448 2.102567 2.149697 12.020859 4.873415 45 H 4.093901 8.330832 10.071962 5.636192 7.082141 46 H 2.452423 5.729022 7.918282 5.653346 4.739098 47 H 5.836994 9.733492 11.646456 3.491130 8.862296 48 H 4.845979 7.645632 9.864839 3.491059 7.149283 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520792 2.520285 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892227 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827337 4.486850 17 C 3.561089 3.635197 1.395888 3.611518 4.890694 18 C 3.665199 4.404522 5.861325 4.277687 2.217232 19 C 4.445655 4.370775 2.449864 4.851240 5.829256 20 C 4.740911 4.791954 2.440275 4.675114 6.152067 21 C 4.803883 2.523855 3.402205 5.991637 5.401263 22 C 3.912913 4.504050 6.154579 4.781113 2.437224 23 C 5.074386 5.062536 2.795182 5.183273 6.522170 24 C 4.924596 5.528318 6.982777 5.318064 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135908 26 C 6.154002 6.680748 8.288421 6.583139 4.722119 27 C 5.200808 5.764052 6.971606 5.365821 4.115872 28 C 7.344289 7.807671 9.382828 7.655806 5.970287 29 C 6.562426 7.036257 8.237070 6.632533 5.501387 30 C 7.522431 7.965350 9.363128 7.679924 6.298551 31 C 8.895587 9.288111 10.656910 8.982988 7.708734 32 H 1.094772 2.806413 2.638817 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188149 2.618095 34 H 2.745507 1.088790 2.860911 4.219359 3.077367 35 H 2.164018 4.187895 3.522097 1.090998 2.739954 36 H 2.169371 4.235401 2.686586 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786241 3.728880 39 H 3.746288 3.881246 2.131194 3.615204 4.907571 40 H 5.161666 5.049979 3.426969 5.635912 6.479558 41 H 5.624138 5.704422 3.426538 5.380069 7.007165 42 H 4.969639 2.862386 3.711744 6.238528 5.568638 43 H 4.949648 5.364383 7.153402 5.830682 3.498193 44 H 6.419481 4.448488 4.798628 7.183244 6.978317 45 H 6.339654 6.867399 8.570088 6.883473 4.849139 46 H 4.547187 5.149467 6.111795 4.616019 3.709176 47 H 8.285586 8.719472 10.374907 8.627777 6.868241 48 H 7.027736 7.463992 8.476786 6.967921 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620623 6.751774 0.000000 19 C 1.385830 2.786141 7.983724 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440347 4.090213 6.840812 4.147693 4.709714 22 C 6.648719 7.243273 1.373378 8.011589 8.524001 23 C 2.370378 2.387622 8.613961 1.388696 1.387837 24 C 7.881117 7.709850 1.467735 9.232567 9.085672 25 C 4.603361 4.080363 7.279748 5.198596 4.728413 26 C 9.106818 9.076656 2.508191 10.473579 10.449522 27 C 8.053794 7.461030 2.478592 9.350828 8.835709 28 C 10.293220 10.057265 3.777470 11.649725 11.440159 29 C 9.370115 8.619747 3.758571 10.646878 9.980083 30 C 10.414466 9.856383 4.267149 11.731805 11.230967 31 C 11.754067 11.065232 5.695661 13.054465 12.426879 32 H 2.755093 3.857353 4.315326 3.989267 4.830673 33 H 4.123354 4.468659 3.613323 5.446780 5.718561 34 H 2.909058 4.160998 4.714456 4.188933 5.155749 35 H 4.550484 3.809582 4.075328 5.572157 4.968448 36 H 3.361579 2.986909 5.339846 4.148454 3.837471 37 H 4.552381 4.617141 4.323438 5.521541 5.573074 38 H 3.982393 2.865929 4.858595 5.029569 4.178411 39 H 3.355178 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651726 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348607 4.590986 7.110508 3.981149 5.089883 43 H 7.567551 8.279121 2.219711 8.922189 9.548599 44 H 5.484121 4.605321 7.995013 5.958823 5.139734 45 H 9.245919 9.484279 2.740923 10.618169 10.833805 46 H 7.275035 6.488330 2.666108 8.525852 7.851131 47 H 11.234533 11.094400 4.655269 12.600874 12.476677 48 H 9.697448 8.689208 4.628206 10.915621 10.012045 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711918 8.835274 0.000000 24 C 7.860859 2.536321 9.745505 0.000000 25 C 2.089868 7.649853 5.229781 8.000667 0.000000 26 C 8.956942 3.029840 11.059242 1.403628 9.169877 27 C 7.984117 3.768226 9.670121 1.403630 7.769283 28 C 10.004116 4.411477 12.148410 2.425152 10.005247 29 C 9.140071 4.951297 10.892665 2.426028 8.733884 30 C 10.089504 5.212497 12.076064 2.799648 9.809609 31 C 11.324914 6.617333 13.335409 4.228186 10.895560 32 H 4.797993 4.233723 4.857394 5.688929 5.924695 33 H 3.247188 3.775449 6.101290 4.632096 3.889984 34 H 2.645731 4.498235 5.139478 5.982657 4.132621 35 H 6.304948 4.871667 5.719059 4.864299 6.452195 36 H 5.961855 5.803167 4.322764 6.375348 6.415587 37 H 6.876256 4.697680 5.948860 5.370289 7.496913 38 H 3.670970 5.579724 5.075816 5.536893 3.128999 39 H 4.554002 7.206653 3.374994 7.310134 4.102692 40 H 4.638251 8.531002 2.164101 9.965657 5.933374 41 H 5.519569 9.390200 2.146743 9.746192 5.203564 42 H 1.080768 6.923077 4.803506 8.248531 3.149764 43 H 7.584808 1.081203 9.808186 2.945839 8.443535 44 H 3.135220 8.478636 5.778391 8.579132 1.081218 45 H 9.135728 2.738514 11.322701 2.164574 9.573142 46 H 7.326206 4.029110 8.748934 2.148172 7.002174 47 H 10.886886 5.076505 13.148642 3.409849 10.947483 48 H 9.442522 5.892866 11.027633 3.411086 8.807548 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451725 2.451520 1.428539 32 H 6.810286 6.134509 8.076436 7.512872 8.386328 33 H 5.732440 4.912364 6.826529 6.151672 7.009327 34 H 7.025601 6.429240 8.245521 7.742153 8.564232 35 H 6.188019 4.660972 7.125905 5.841623 6.979975 36 H 7.661224 6.340480 8.715633 7.574537 8.680495 37 H 6.510337 5.573648 7.606849 6.817912 7.743657 38 H 6.875147 5.164529 7.722427 6.240629 7.449092 39 H 8.704205 6.881844 9.575612 7.946613 9.241727 40 H 11.150174 10.190948 12.375719 11.515045 12.545937 41 H 11.133143 9.364076 12.047995 10.426534 11.729442 42 H 9.279962 8.532135 10.409047 9.746019 10.623483 43 H 2.927466 4.311182 4.259347 5.312260 5.292571 44 H 9.751020 8.197394 10.478107 9.043520 10.156513 45 H 1.085277 3.406938 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324243 3.300746 0.000000 34 H 9.927204 2.577940 1.778457 0.000000 35 H 8.219215 3.061658 4.289971 4.727905 0.000000 36 H 9.955403 2.501118 4.743211 4.519878 1.775655 37 H 9.049495 2.483795 4.906066 4.855772 1.774297 38 H 8.614331 4.033245 2.566970 3.473979 3.487209 39 H 10.381478 4.310795 4.507705 4.621126 3.491371 40 H 13.895593 4.521075 6.125968 4.662366 6.452117 41 H 12.859546 5.808984 6.569870 6.159167 5.525995 42 H 11.906703 4.727149 3.640893 2.544184 6.712141 43 H 6.626578 5.172263 4.590874 5.263719 5.934389 44 H 11.148151 6.857776 4.779967 5.184239 7.047472 45 H 4.583062 6.842574 5.943803 7.048338 6.647888 46 H 4.597578 5.563244 4.414398 5.917086 3.817608 47 H 2.673749 8.957174 7.721297 9.091368 8.142034 48 H 2.673389 8.041727 6.638477 8.268372 6.066525 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983673 4.822040 0.000000 39 H 3.134716 4.672882 2.394303 0.000000 40 H 4.960413 6.180217 6.006811 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195831 7.016236 4.496622 5.224592 4.234987 43 H 6.849161 5.674811 6.556695 8.261338 9.376351 44 H 7.091789 8.242655 3.647723 4.459292 6.724884 45 H 7.970226 6.712370 7.409691 9.223330 11.207293 46 H 5.513848 4.974264 4.243767 5.854375 9.416646 47 H 9.700527 8.515487 8.757890 10.637977 13.290563 48 H 7.822041 7.237442 6.325698 7.910749 11.840319 41 42 43 44 45 41 H 0.000000 42 H 5.989475 0.000000 43 H 10.433092 7.587715 0.000000 44 H 5.408671 4.166922 9.274838 0.000000 45 H 11.589760 9.338268 2.281070 10.236652 0.000000 46 H 8.334830 7.936838 4.777692 7.401762 4.298912 47 H 13.105132 11.247230 4.716006 11.429507 2.459397 48 H 10.352029 10.137533 6.332113 8.996882 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627992 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1361869693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0819300809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1198 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001370 -0.000001716 -0.000001228 2 9 0.000000935 -0.000001239 0.000001190 3 9 -0.000000575 0.000000901 0.000002728 4 8 -0.000000564 0.000000806 0.000000730 5 7 0.000000239 -0.000000331 0.000002321 6 7 0.000000049 -0.000000252 -0.000001466 7 7 -0.000000133 0.000000246 0.000002665 8 7 0.000000084 -0.000000675 0.000004394 9 7 -0.000000849 0.000001222 -0.000003417 10 6 -0.000000096 0.000000174 0.000000426 11 6 0.000000183 -0.000000446 -0.000000645 12 6 0.000000459 -0.000000831 0.000001226 13 6 -0.000000178 0.000000216 0.000001348 14 6 -0.000000385 0.000000693 -0.000001245 15 6 0.000000443 -0.000000544 -0.000001357 16 6 0.000000228 -0.000000304 0.000001026 17 6 -0.000000792 0.000001132 0.000001532 18 6 0.000000752 -0.000000566 -0.000001841 19 6 0.000000060 -0.000000189 0.000001828 20 6 -0.000000917 0.000001360 0.000002014 21 6 0.000000439 -0.000000884 0.000003265 22 6 0.000001074 -0.000001607 -0.000001972 23 6 -0.000000687 0.000000602 0.000002341 24 6 0.000000247 -0.000000305 -0.000002224 25 6 0.000000138 0.000000101 0.000003521 26 6 0.000000338 -0.000000776 -0.000002829 27 6 -0.000000409 0.000000484 -0.000001719 28 6 0.000000368 -0.000000397 -0.000002995 29 6 -0.000000870 0.000001005 -0.000002419 30 6 -0.000000400 0.000000458 -0.000002767 31 6 -0.000000221 0.000001049 -0.000003360 32 1 0.000000521 -0.000000753 -0.000000574 33 1 0.000000583 -0.000000849 0.000000868 34 1 0.000000991 -0.000001303 0.000001153 35 1 -0.000000774 0.000001048 -0.000001316 36 1 -0.000000578 0.000000838 -0.000000891 37 1 -0.000000204 0.000000351 -0.000002101 38 1 -0.000000617 0.000000774 0.000001289 39 1 -0.000001223 0.000001633 0.000001328 40 1 0.000000472 -0.000000694 0.000001997 41 1 -0.000001476 0.000002015 0.000002306 42 1 0.000001094 -0.000001557 0.000003069 43 1 0.000001521 -0.000002148 -0.000002227 44 1 -0.000000625 0.000000772 0.000004248 45 1 0.000001113 -0.000001390 -0.000003113 46 1 -0.000000653 0.000000938 -0.000001464 47 1 0.000000636 -0.000000714 -0.000003623 48 1 -0.000001110 0.000001650 -0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004394 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000064 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.36D-12 DEPred=-6.23D-12 R= 2.19D-01 Trust test= 2.19D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.16663007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 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2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85326 -0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 -0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01152 -0.00000 0.00000 -0.00001 -0.00001 -1.01153 D11 1.06850 -0.00000 0.00000 -0.00001 -0.00001 1.06849 D12 3.13629 -0.00000 0.00000 -0.00001 -0.00001 3.13628 D13 1.94745 -0.00000 0.00000 -0.00003 -0.00003 1.94742 D14 -2.25571 -0.00000 0.00000 -0.00003 -0.00003 -2.25574 D15 -0.18792 -0.00000 0.00000 -0.00003 -0.00003 -0.18795 D16 -0.02033 0.00000 0.00000 -0.00000 -0.00000 -0.02033 D17 3.12998 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D18 -2.99393 0.00000 0.00000 0.00001 0.00001 -2.99392 D19 0.15638 0.00000 0.00000 0.00001 0.00001 0.15639 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12699 -0.00000 0.00000 -0.00000 -0.00000 3.12699 D22 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D23 -3.12781 -0.00000 0.00000 -0.00001 -0.00001 -3.12781 D24 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D25 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D26 0.01765 -0.00000 0.00000 0.00000 0.00000 0.01766 D27 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93694 -0.00000 0.00000 -0.00001 -0.00001 -0.93696 D31 1.22093 -0.00000 0.00000 -0.00002 -0.00002 1.22092 D32 -3.01215 -0.00000 0.00000 -0.00002 -0.00002 -3.01217 D33 -3.00762 -0.00000 0.00000 -0.00001 -0.00001 -3.00764 D34 -0.84974 -0.00000 0.00000 -0.00001 -0.00001 -0.84976 D35 1.20035 -0.00000 0.00000 -0.00001 -0.00001 1.20034 D36 1.16851 -0.00000 0.00000 -0.00001 -0.00001 1.16850 D37 -2.95679 0.00000 0.00000 -0.00002 -0.00002 -2.95681 D38 -0.90670 -0.00000 0.00000 -0.00001 -0.00001 -0.90671 D39 1.23610 0.00000 0.00000 0.00000 0.00000 1.23611 D40 -0.84501 -0.00000 0.00000 0.00001 0.00001 -0.84500 D41 -2.95530 -0.00000 0.00000 0.00001 0.00001 -2.95530 D42 -2.98987 0.00000 0.00000 0.00000 0.00000 -2.98987 D43 1.21221 0.00000 0.00000 0.00000 0.00000 1.21221 D44 -0.89809 0.00000 0.00000 0.00000 0.00000 -0.89808 D45 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D46 -2.96733 -0.00000 0.00000 0.00001 0.00001 -2.96732 D47 1.20556 -0.00000 0.00000 0.00000 0.00000 1.20557 D48 -3.05740 -0.00000 0.00000 -0.00000 -0.00000 -3.05740 D49 0.07275 -0.00000 0.00000 -0.00000 -0.00000 0.07274 D50 1.15534 -0.00000 0.00000 -0.00000 -0.00000 1.15534 D51 -1.99770 -0.00000 0.00000 -0.00000 -0.00000 -1.99770 D52 -0.95619 -0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.17396 -0.00000 0.00000 -0.00000 -0.00000 2.17395 D54 1.11577 -0.00000 0.00000 -0.00001 -0.00001 1.11576 D55 -0.98281 -0.00000 0.00000 -0.00001 -0.00001 -0.98282 D56 -3.07504 -0.00000 0.00000 -0.00001 -0.00001 -3.07505 D57 -1.05367 0.00000 0.00000 -0.00001 -0.00001 -1.05367 D58 3.13094 0.00000 0.00000 -0.00001 -0.00001 3.13093 D59 1.03871 0.00000 0.00000 -0.00001 -0.00001 1.03870 D60 -3.12179 -0.00000 0.00000 -0.00001 -0.00001 -3.12180 D61 1.06281 -0.00000 0.00000 -0.00001 -0.00001 1.06280 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87903 -0.00000 0.00000 -0.00004 -0.00004 1.87899 D64 -1.25156 -0.00000 0.00000 -0.00004 -0.00004 -1.25160 D65 -2.23770 -0.00000 0.00000 -0.00004 -0.00004 -2.23775 D66 0.91489 -0.00000 0.00000 -0.00004 -0.00004 0.91484 D67 -0.15544 -0.00000 0.00000 -0.00004 -0.00004 -0.15548 D68 2.99715 -0.00000 0.00000 -0.00004 -0.00004 2.99711 D69 -0.00744 0.00000 0.00000 0.00000 0.00000 -0.00744 D70 3.12613 0.00000 0.00000 0.00000 0.00000 3.12613 D71 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D74 0.01982 -0.00000 0.00000 -0.00000 -0.00000 0.01982 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13254 -0.00000 0.00000 -0.00000 -0.00000 -3.13254 D77 3.13664 0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D80 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12645 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D87 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96797 -0.00000 0.00000 -0.00005 -0.00005 -2.96802 D90 0.17564 -0.00000 0.00000 -0.00005 -0.00005 0.17559 D91 0.18814 -0.00000 0.00000 -0.00006 -0.00006 0.18808 D92 -2.95143 -0.00000 0.00000 -0.00006 -0.00006 -2.95150 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00001 -0.00001 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02237 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.810056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632337 2.627223 2 9 0 -3.562721 -1.019405 1.751019 3 9 0 -6.953495 -0.906476 -1.481416 4 8 0 -0.769917 0.276157 -1.203101 5 7 0 -2.139476 1.986226 0.764341 6 7 0 1.556503 -1.068158 0.257566 7 7 0 -1.855740 2.696829 -0.348905 8 7 0 -3.727065 3.486185 0.631625 9 7 0 8.614147 0.926789 -1.746328 10 6 0 -1.497961 -0.215946 -0.101455 11 6 0 -0.872966 -1.582236 0.305329 12 6 0 -1.382487 0.793800 1.068565 13 6 0 -2.971771 -0.418655 -0.466349 14 6 0 -0.802234 -2.535995 -0.888556 15 6 0 0.489485 -1.405514 0.914394 16 6 0 -3.934363 -0.804120 0.467453 17 6 0 -3.417745 -0.207605 -1.772132 18 6 0 2.656139 -0.963903 1.077845 19 6 0 -5.274461 -0.974731 0.158336 20 6 0 -4.752248 -0.367596 -2.134353 21 6 0 -3.261681 2.458873 1.325469 22 6 0 2.412127 -1.233156 2.402280 23 6 0 -5.660240 -0.748772 -1.156423 24 6 0 3.943318 -0.572075 0.491428 25 6 0 -2.836617 3.584768 -0.383107 26 6 0 5.139773 -0.644728 1.221762 27 6 0 3.983342 -0.109754 -0.833274 28 6 0 6.342751 -0.258771 0.652452 29 6 0 5.180924 0.277362 -1.414459 30 6 0 6.368276 0.205798 -0.671556 31 6 0 7.606054 0.602991 -1.263897 32 1 0 -1.530794 -2.008689 1.069480 33 1 0 -0.332076 1.063944 1.199516 34 1 0 -1.766377 0.383439 2.001140 35 1 0 -0.133944 -2.135026 -1.652028 36 1 0 -1.794036 -2.674779 -1.326892 37 1 0 -0.424273 -3.510951 -0.570055 38 1 0 -0.985782 1.225741 -1.277538 39 1 0 -2.686385 0.084294 -2.517591 40 1 0 -5.988678 -1.270810 0.917929 41 1 0 -5.088622 -0.201809 -3.152067 42 1 0 -3.687884 2.035998 2.224128 43 1 0 3.095440 -1.208772 3.239829 44 1 0 -2.900959 4.328226 -1.165516 45 1 0 5.137316 -1.016679 2.241307 46 1 0 3.057973 -0.056596 -1.396715 47 1 0 7.264300 -0.319314 1.222364 48 1 0 5.204663 0.636759 -2.438289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771409 4.686015 0.000000 4 O 4.545403 4.266739 6.301803 0.000000 5 N 4.998326 3.468859 6.048630 2.944632 0.000000 6 N 2.562168 5.332845 8.687362 3.058261 4.821447 7 N 5.869575 4.597158 6.344564 2.787170 1.350844 8 N 7.094642 4.645470 5.845533 4.734472 2.188133 9 N 9.345175 12.817769 15.677452 9.422264 11.093524 10 C 3.815698 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105090 6.373535 2.395747 3.814271 12 C 3.593696 2.916655 6.358417 2.409079 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826794 14 C 3.952762 4.109464 6.390995 2.829873 4.997077 15 C 1.749152 4.155647 7.834979 2.982934 4.293933 16 C 5.235166 1.353516 3.594958 3.737843 3.331035 17 C 6.233376 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255434 9.944756 4.298641 5.639102 19 C 6.554958 2.338523 2.347892 4.869205 4.354611 20 C 7.394579 4.115330 2.358433 4.140122 4.557354 21 C 5.884138 3.517121 5.730067 4.167350 1.340747 22 C 1.712500 6.014037 10.144194 5.040059 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624126 11.079010 5.079912 6.604527 25 C 7.016464 5.126415 6.190818 3.986295 2.087576 26 C 4.702662 8.726620 12.394466 6.453868 7.753620 27 C 4.966884 8.028020 10.984956 4.783218 6.665915 28 C 6.077046 9.995189 13.481953 7.370161 8.775005 29 C 6.285577 9.388993 12.192214 5.954593 7.826599 30 C 6.759460 10.295373 13.392632 7.158302 8.809857 31 C 8.183992 11.681756 14.639203 8.382565 10.049998 32 H 2.797391 2.360488 6.093244 3.311205 4.052524 33 H 3.241206 3.883499 7.410340 2.566102 2.075254 34 H 3.293681 2.292899 6.379520 3.357321 2.058593 35 H 4.400853 4.958009 6.931430 2.533732 5.181286 36 H 4.822380 3.916893 5.456262 3.126047 5.120308 37 H 3.893478 4.630879 7.088343 3.855179 5.911133 38 H 5.144971 4.566558 6.340466 0.976651 2.465486 39 H 6.427109 4.495236 4.501501 2.331855 3.832431 40 H 6.973155 2.577306 2.611602 5.841861 5.044623 41 H 8.347282 5.199720 2.601035 4.762156 5.368724 42 H 5.781107 3.094347 5.749210 4.832957 2.128620 43 H 2.449355 6.825212 11.106873 6.073353 6.613653 44 H 7.958072 6.127092 6.627589 4.578429 3.128764 45 H 4.435178 8.713842 12.651424 6.959222 8.009406 46 H 4.893490 7.393837 10.047833 3.847200 5.988052 47 H 6.780615 10.862504 14.484505 8.413448 9.693106 48 H 7.109494 9.856988 12.293005 6.111573 8.124917 6 7 8 9 10 6 N 0.000000 7 N 5.117259 0.000000 8 N 6.985561 2.255301 0.000000 9 N 7.603009 10.710012 12.826172 0.000000 10 C 3.191381 2.945080 4.383159 10.308548 0.000000 11 C 2.483722 4.438949 5.825911 10.025458 1.556548 12 C 3.572432 2.419651 3.596791 10.386240 1.549796 13 C 4.631541 3.311428 4.125990 11.733799 1.531781 14 C 3.005292 5.365030 6.865292 10.069502 2.546800 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501216 4.152560 4.298446 12.859314 2.570148 17 C 5.440897 3.591820 4.417896 12.085277 2.544956 18 C 1.375836 5.982777 7.794080 6.859193 4.382548 19 C 6.832324 5.042351 4.745335 14.146977 3.860725 20 C 6.783244 4.579113 4.853170 13.434526 3.840059 21 C 6.065910 2.199278 1.324149 12.361978 3.507346 22 C 2.314976 6.420941 7.943367 7.767970 4.753124 23 C 7.360893 5.196005 4.986897 14.384492 4.326827 24 C 2.449016 6.709767 8.678935 5.391733 5.485058 25 C 6.431150 1.323528 1.353624 11.833986 4.039400 26 C 3.734808 7.910133 9.799669 4.832235 6.781907 27 C 2.828077 6.496646 8.632908 4.832436 5.530960 28 C 4.870238 8.772317 10.743665 3.509834 7.876990 29 C 4.212187 7.516906 9.686861 3.509830 6.824576 30 C 5.063535 8.599057 10.694631 2.592084 7.898137 31 C 6.457914 9.733803 11.846747 1.163544 9.214392 32 H 3.327943 4.925373 5.933714 10.930033 2.141516 33 H 2.999977 2.717623 4.209003 9.419751 2.165625 34 H 4.023520 3.298860 3.917513 11.049616 2.202775 35 H 2.764483 5.292403 7.051497 9.268910 2.819164 36 H 4.039536 5.460260 6.747583 11.021682 2.763190 37 H 3.252025 6.374523 7.830223 10.137563 3.497063 38 H 3.752563 1.945067 4.033503 9.616016 1.929756 39 H 5.199206 3.495498 4.751151 11.358110 2.709282 40 H 7.576734 5.867555 5.275022 15.005671 4.724237 41 H 7.518899 5.168301 5.456322 13.820843 4.711611 42 H 6.403651 3.227065 2.154215 12.974391 3.908369 43 H 3.358867 7.255819 8.682852 7.738120 5.766213 44 H 7.142485 2.102568 2.149698 12.021013 4.873410 45 H 4.093910 8.330797 10.071947 5.636191 7.082133 46 H 2.452410 5.729209 7.918473 5.653348 4.739159 47 H 5.836998 9.733506 11.646498 3.491130 8.862302 48 H 4.845972 7.645829 9.865058 3.491061 7.149340 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827321 4.486855 17 C 3.561089 3.635195 1.395888 3.611510 4.890690 18 C 3.665200 4.404555 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851221 5.829260 20 C 4.740910 4.791952 2.440275 4.675101 6.152064 21 C 4.803874 2.523854 3.402180 5.991619 5.401270 22 C 3.912913 4.504047 6.154575 4.781120 2.437224 23 C 5.074385 5.062536 2.795183 5.183256 6.522171 24 C 4.924596 5.528373 6.982788 5.318045 3.578056 25 C 5.570260 3.465739 4.006568 6.469771 6.135909 26 C 6.154006 6.680771 8.288424 6.583144 4.722123 27 C 5.200803 5.764159 6.971632 5.365766 4.115869 28 C 7.344292 7.807712 9.382836 7.655800 5.970290 29 C 6.562420 7.036369 8.237099 6.632476 5.501384 30 C 7.522430 7.965431 9.363147 7.679892 6.298551 31 C 8.895587 9.288200 10.656933 8.982952 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188157 2.618107 34 H 2.745512 1.088790 2.860915 4.219361 3.077383 35 H 2.164019 4.187900 3.522077 1.090998 2.739958 36 H 2.169371 4.235402 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418295 2.703001 3.786245 3.728871 39 H 3.746290 3.881245 2.131196 3.615203 4.907566 40 H 5.161664 5.049980 3.426969 5.635892 6.479564 41 H 5.624138 5.704419 3.426537 5.380058 7.007159 42 H 4.969625 2.862383 3.711712 6.238501 5.568646 43 H 4.949647 5.364374 7.153397 5.830690 3.498193 44 H 6.419478 4.448488 4.798617 7.183236 6.978317 45 H 6.339665 6.867386 8.570083 6.883504 4.849147 46 H 4.547176 5.149608 6.111831 4.615934 3.709169 47 H 8.285591 8.719495 10.374911 8.627783 6.868245 48 H 7.027727 7.464130 8.476822 6.967844 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440322 4.090183 6.840855 4.147665 4.709680 22 C 6.648726 7.243263 1.373378 8.011598 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709850 1.467735 9.232580 9.085670 25 C 4.603350 4.080342 7.279777 5.198584 4.728391 26 C 9.106829 9.076650 2.508191 10.473588 10.449515 27 C 8.053825 7.461040 2.478592 9.350850 8.835713 28 C 10.293236 10.057261 3.777471 11.649737 11.440154 29 C 9.370147 8.619758 3.758572 10.646901 9.980086 30 C 10.414492 9.856387 4.267150 11.731824 11.230966 31 C 11.754095 11.065238 5.695663 13.054487 12.426880 32 H 2.755098 3.857362 4.315327 3.989273 4.830682 33 H 4.123354 4.468655 3.613363 5.446781 5.718558 34 H 2.909064 4.161001 4.714493 4.188939 5.155752 35 H 4.550461 3.809557 4.075327 5.572129 4.968418 36 H 3.361554 2.986908 5.339842 4.148425 3.837460 37 H 4.552372 4.617138 4.323420 5.521530 5.573067 38 H 3.982394 2.865928 4.858596 5.029570 4.178411 39 H 3.355177 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348571 4.590950 7.110555 3.981107 5.089842 43 H 7.567558 8.279110 2.219712 8.922198 9.548592 44 H 5.484112 4.605302 7.995038 5.958812 5.139714 45 H 9.245924 9.484269 2.740926 10.618175 10.833798 46 H 7.275072 6.488348 2.666107 8.525879 7.851138 47 H 11.234544 11.094393 4.655269 12.600883 12.476670 48 H 9.697487 8.689225 4.628206 10.915649 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711886 8.835276 0.000000 24 C 7.860934 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229764 8.000730 0.000000 26 C 8.956981 3.029838 11.059243 1.403627 9.169898 27 C 7.984258 3.768230 9.670132 1.403630 7.769427 28 C 10.004182 4.411477 12.148413 2.425153 10.005297 29 C 9.140229 4.951302 10.892675 2.426029 8.734048 30 C 10.089625 5.212501 12.076071 2.799649 9.809725 31 C 11.325051 6.617338 13.335418 4.228189 10.895695 32 H 4.797980 4.233725 4.857403 5.688928 5.924689 33 H 3.247195 3.775441 6.101288 4.632164 3.889984 34 H 2.645732 4.498242 5.139483 5.982713 4.132621 35 H 6.304930 4.871679 5.719027 4.864287 6.452182 36 H 5.961828 5.803172 4.322742 6.375334 6.415578 37 H 6.876242 4.697689 5.948850 5.370250 7.496905 38 H 3.670964 5.579697 5.075818 5.536914 3.128995 39 H 4.553976 7.206637 3.374994 7.310129 4.102671 40 H 4.638226 8.531016 2.164101 9.965675 5.933364 41 H 5.519535 9.390190 2.146743 9.746183 5.203540 42 H 1.080768 6.923094 4.803463 8.248608 3.149764 43 H 7.584812 1.081203 9.808189 2.945843 8.443517 44 H 3.135220 8.478620 5.778375 8.579192 1.081219 45 H 9.135720 2.738509 11.322701 2.164574 9.573112 46 H 7.326384 4.029115 8.748948 2.148171 7.002366 47 H 10.886929 5.076504 13.148642 3.409850 10.947507 48 H 9.442719 5.892872 11.027647 3.411086 8.807765 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732468 4.912498 6.826578 6.151809 7.009425 34 H 7.025628 6.429340 8.245565 7.742258 8.564312 35 H 6.188032 4.660916 7.125906 5.841565 6.979946 36 H 7.661230 6.340435 8.715630 7.574488 8.680468 37 H 6.510334 5.573554 7.606827 6.817813 7.743594 38 H 6.875142 5.164602 7.722437 6.240708 7.449139 39 H 8.704193 6.881849 9.575603 7.946618 9.241726 40 H 11.150188 10.190974 12.375736 11.515071 12.545961 41 H 11.133131 9.364070 12.047983 10.426527 11.729432 42 H 9.280008 8.532272 10.409119 9.746172 10.623604 43 H 2.927462 4.311192 4.259349 5.312272 5.292579 44 H 9.751037 8.197539 10.478154 9.043689 10.156630 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324349 3.300743 0.000000 34 H 9.927292 2.577938 1.778456 0.000000 35 H 8.219182 3.061659 4.289985 4.727910 0.000000 36 H 9.955372 2.501114 4.743218 4.519874 1.775655 37 H 9.049425 2.483799 4.906073 4.855776 1.774296 38 H 8.614386 4.033245 2.566965 3.473980 3.487209 39 H 10.381479 4.310805 4.507701 4.621129 3.491352 40 H 13.895619 4.521079 6.125970 4.662372 6.452089 41 H 12.859536 5.808994 6.569865 6.159170 5.525964 42 H 11.906841 4.727128 3.640901 2.544183 6.712117 43 H 6.626588 5.172265 4.590858 5.263719 5.934402 44 H 11.148290 6.857772 4.779965 5.184239 7.047460 45 H 4.583062 6.842584 5.943784 7.048332 6.647928 46 H 4.597579 5.563233 4.414574 5.917212 3.817511 47 H 2.673750 8.957178 7.721325 9.091395 8.142049 48 H 2.673390 8.041717 6.638644 8.268500 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134731 4.672883 2.394302 0.000000 40 H 4.960380 6.180205 6.006813 4.954214 0.000000 41 H 4.505679 6.274819 4.731284 2.501031 4.303222 42 H 6.195791 7.016214 4.496614 5.224561 4.234948 43 H 6.849167 5.674823 6.556663 8.261320 9.376367 44 H 7.091784 8.242648 3.647720 4.459271 6.724875 45 H 7.970256 6.712408 7.409659 9.223316 11.207303 46 H 5.513778 4.974130 4.243883 5.854388 9.416675 47 H 9.700535 8.515484 8.757886 10.637965 13.290577 48 H 7.821973 7.237314 6.325808 7.910761 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989433 0.000000 43 H 10.433080 7.587731 0.000000 44 H 5.408647 4.166923 9.274815 0.000000 45 H 11.589750 9.338270 2.281053 10.236616 0.000000 46 H 8.334828 7.937004 4.777704 7.401958 4.298911 47 H 13.105118 11.247282 4.716004 11.429527 2.459395 48 H 10.352023 10.137721 6.332127 8.997110 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355060085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812490233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001136 -0.000001805 -0.000001679 2 9 0.000000725 -0.000001214 0.000000910 3 9 -0.000000849 0.000000846 0.000002696 4 8 -0.000000483 0.000000724 0.000000305 5 7 0.000000300 -0.000000793 0.000002478 6 7 0.000000389 -0.000000004 -0.000001350 7 7 -0.000000176 0.000000120 0.000002705 8 7 0.000000439 -0.000000275 0.000003864 9 7 -0.000000916 0.000001249 -0.000003423 10 6 -0.000000018 -0.000000217 0.000000901 11 6 0.000000059 0.000000134 -0.000000672 12 6 0.000000658 -0.000000596 0.000001202 13 6 -0.000000277 0.000000321 0.000000805 14 6 -0.000000375 0.000000325 -0.000001315 15 6 0.000000501 -0.000000728 -0.000000715 16 6 0.000000174 -0.000000465 0.000001700 17 6 -0.000000799 0.000001098 0.000001554 18 6 0.000000171 -0.000000901 -0.000001989 19 6 0.000000194 -0.000000181 0.000001972 20 6 -0.000001163 0.000001303 0.000002061 21 6 0.000000969 -0.000001098 0.000003093 22 6 0.000001269 -0.000001533 -0.000001821 23 6 -0.000000241 0.000000796 0.000002077 24 6 0.000000379 -0.000000256 -0.000002185 25 6 -0.000000676 0.000000377 0.000003971 26 6 0.000000840 -0.000000731 -0.000002872 27 6 -0.000000404 0.000000708 -0.000002192 28 6 0.000000158 -0.000000458 -0.000003011 29 6 -0.000000619 0.000000939 -0.000002090 30 6 -0.000000312 0.000000566 -0.000002995 31 6 -0.000000654 0.000000886 -0.000003111 32 1 0.000000595 -0.000000724 -0.000000558 33 1 0.000000534 -0.000000762 0.000000933 34 1 0.000000883 -0.000001461 0.000001049 35 1 -0.000000701 0.000001134 -0.000001329 36 1 -0.000000569 0.000000850 -0.000000880 37 1 -0.000000238 0.000000390 -0.000002096 38 1 -0.000000618 0.000000894 0.000001333 39 1 -0.000001135 0.000001606 0.000001408 40 1 0.000000453 -0.000000705 0.000002052 41 1 -0.000001500 0.000002012 0.000002277 42 1 0.000000957 -0.000001433 0.000003126 43 1 0.000001618 -0.000002072 -0.000002274 44 1 -0.000000566 0.000000686 0.000004272 45 1 0.000001064 -0.000001467 -0.000003049 46 1 -0.000000601 0.000000960 -0.000001460 47 1 0.000000609 -0.000000742 -0.000003607 48 1 -0.000001185 0.000001696 -0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004272 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000074 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.23D-11 DEPred=-3.81D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.53756453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52239 0.47761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 -0.00000 0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 -0.00000 -0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 -0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 -0.00000 0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 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0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.561703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632375 2.627217 2 9 0 -3.562715 -1.019388 1.751029 3 9 0 -6.953508 -0.906462 -1.481386 4 8 0 -0.769919 0.276128 -1.203122 5 7 0 -2.139452 1.986226 0.764315 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855720 2.696814 -0.348942 8 7 0 -3.727019 3.486209 0.631608 9 7 0 8.614127 0.926855 -1.746301 10 6 0 -1.497960 -0.215960 -0.101466 11 6 0 -0.872971 -1.582250 0.305328 12 6 0 -1.382471 0.793795 1.068544 13 6 0 -2.971774 -0.418662 -0.466349 14 6 0 -0.802244 -2.536018 -0.888550 15 6 0 0.489480 -1.405532 0.914392 16 6 0 -3.934363 -0.804111 0.467463 17 6 0 -3.417754 -0.207622 -1.772131 18 6 0 2.656132 -0.963918 1.077845 19 6 0 -5.274464 -0.974715 0.158356 20 6 0 -4.752260 -0.367606 -2.134342 21 6 0 -3.261640 2.458896 1.325455 22 6 0 2.412124 -1.233187 2.402277 23 6 0 -5.660249 -0.748765 -1.156404 24 6 0 3.943310 -0.572076 0.491432 25 6 0 -2.836584 3.584768 -0.383138 26 6 0 5.139769 -0.644759 1.221755 27 6 0 3.983327 -0.109708 -0.833254 28 6 0 6.342745 -0.258786 0.652451 29 6 0 5.180906 0.277424 -1.414433 30 6 0 6.368262 0.205830 -0.671540 31 6 0 7.606037 0.603041 -1.263875 32 1 0 -1.530802 -2.008693 1.069481 33 1 0 -0.332057 1.063931 1.199489 34 1 0 -1.766360 0.383444 2.001124 35 1 0 -0.133948 -2.135060 -1.652022 36 1 0 -1.794045 -2.674797 -1.326889 37 1 0 -0.424291 -3.510975 -0.570040 38 1 0 -0.985779 1.225713 -1.277566 39 1 0 -2.686396 0.084265 -2.517597 40 1 0 -5.988678 -1.270780 0.917956 41 1 0 -5.088640 -0.201826 -3.152056 42 1 0 -3.687837 2.036038 2.224125 43 1 0 3.095439 -1.208809 3.239825 44 1 0 -2.900926 4.328218 -1.165553 45 1 0 5.137317 -1.016749 2.241287 46 1 0 3.057954 -0.056527 -1.396688 47 1 0 7.264297 -0.319352 1.222355 48 1 0 5.204639 0.636858 -2.438251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545421 4.266741 6.301802 0.000000 5 N 4.998345 3.468861 6.048632 2.944633 0.000000 6 N 2.562168 5.332835 8.687362 3.058258 4.821424 7 N 5.869598 4.597158 6.344561 2.787168 1.350844 8 N 7.094659 4.645481 5.845556 4.734479 2.188133 9 N 9.345173 12.817747 15.677451 9.422251 11.093463 10 C 3.815709 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593714 2.916656 6.358417 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391006 2.829871 4.997077 15 C 1.749151 4.155641 7.834979 2.982940 4.293929 16 C 5.235165 1.353516 3.594958 3.737844 3.331036 17 C 6.233381 3.618374 3.615863 2.751148 3.588952 18 C 2.536710 6.255423 9.944755 4.298646 5.639085 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394581 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517132 5.730086 4.167356 1.340747 22 C 1.712500 6.014028 10.144192 5.040073 5.810713 23 C 7.506173 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624112 11.079010 5.079910 6.604496 25 C 7.016485 5.126420 6.190828 3.986299 2.087577 26 C 4.702662 8.726609 12.394466 6.453873 7.753605 27 C 4.966883 8.028000 10.984955 4.783202 6.665852 28 C 6.077045 9.995175 13.481954 7.370161 8.774979 29 C 6.285576 9.388971 12.192213 5.954576 7.826531 30 C 6.759459 10.295353 13.392632 7.158293 8.809806 31 C 8.183990 11.681735 14.639202 8.382554 10.049941 32 H 2.797388 2.360488 6.093240 3.311205 4.052525 33 H 3.241230 3.883499 7.410340 2.566105 2.075254 34 H 3.293696 2.292896 6.379516 3.357321 2.058593 35 H 4.400843 4.958016 6.931448 2.533732 5.181286 36 H 4.822373 3.916906 5.456275 3.126038 5.120310 37 H 3.893460 4.630882 7.088350 3.855178 5.911133 38 H 5.144992 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832434 40 H 6.973149 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368728 42 H 5.781118 3.094366 5.749236 4.832965 2.128620 43 H 2.449357 6.825204 11.106870 6.073369 6.613658 44 H 7.958094 6.127096 6.627598 4.578432 3.128764 45 H 4.435178 8.713835 12.651423 6.959233 8.009412 46 H 4.893489 7.393813 10.047832 3.847173 5.987971 47 H 6.780615 10.862492 14.484505 8.413452 9.693090 48 H 7.109492 9.856962 12.293004 6.111548 8.124832 6 7 8 9 10 6 N 0.000000 7 N 5.117239 0.000000 8 N 6.985539 2.255300 0.000000 9 N 7.603009 10.709952 12.826091 0.000000 10 C 3.191372 2.945078 4.383167 10.308530 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572409 2.419651 3.596791 10.386194 1.549796 13 C 4.631537 3.311427 4.126005 11.733788 1.531782 14 C 3.005301 5.365028 6.865305 10.069522 2.546801 15 C 1.297597 4.891341 6.464360 8.861670 2.529222 16 C 5.501210 4.152559 4.298462 12.859300 2.570148 17 C 5.440898 3.591818 4.417917 12.085274 2.544956 18 C 1.375836 5.982766 7.794060 6.859192 4.382544 19 C 6.832320 5.042348 4.745355 14.146966 3.860726 20 C 6.783245 4.579112 4.853194 13.434527 3.840059 21 C 6.065887 2.199277 1.324150 12.361904 3.507354 22 C 2.314976 6.420950 7.943364 7.767967 4.753129 23 C 7.360893 5.196003 4.986920 14.384488 4.326827 24 C 2.449016 6.709740 8.678897 5.391732 5.485049 25 C 6.431130 1.323528 1.353623 11.833913 4.039404 26 C 3.734806 7.910125 9.799648 4.832235 6.781904 27 C 2.828080 6.496583 8.632836 4.832435 5.530940 28 C 4.870237 8.772297 10.743629 3.509834 7.876984 29 C 4.212189 7.516836 9.686780 3.509829 6.824555 30 C 5.063536 8.599009 10.694567 2.592083 7.898122 31 C 6.457914 9.733747 11.846673 1.163544 9.214375 32 H 3.327944 4.925372 5.933722 10.930034 2.141516 33 H 2.999948 2.717626 4.209000 9.419696 2.165625 34 H 4.023498 3.298860 3.917513 11.049570 2.202773 35 H 2.764488 5.292402 7.051510 9.268928 2.819166 36 H 4.039541 5.460255 6.747599 11.021699 2.763188 37 H 3.252042 6.374521 7.830233 10.137600 3.497063 38 H 3.752555 1.945065 4.033507 9.615987 1.929756 39 H 5.199208 3.495497 4.751169 11.358111 2.709281 40 H 7.576729 5.867552 5.275040 15.005658 4.724238 41 H 7.518903 5.168300 5.456347 13.820849 4.711611 42 H 6.403628 3.227065 2.154215 12.974316 3.908379 43 H 3.358867 7.255833 8.682852 7.738115 5.766219 44 H 7.142467 2.102567 2.149697 12.020939 4.873413 45 H 4.093906 8.330811 10.071948 5.636192 7.082136 46 H 2.452416 5.729123 7.918384 5.653347 4.739131 47 H 5.836997 9.733497 11.646472 3.491131 8.862299 48 H 4.845975 7.645737 9.864955 3.491060 7.149314 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561089 3.635196 1.395888 3.611515 4.890693 18 C 3.665200 4.404539 5.861328 4.277684 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401266 22 C 3.912913 4.504048 6.154577 4.781116 2.437224 23 C 5.074385 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528346 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154004 6.680758 8.288422 6.583143 4.722121 27 C 5.200805 5.764108 6.971620 5.365792 4.115870 28 C 7.344291 7.807690 9.382832 7.655804 5.970288 29 C 6.562423 7.036315 8.237086 6.632503 5.501385 30 C 7.522430 7.965391 9.363138 7.679908 6.298551 31 C 8.895587 9.288156 10.656923 8.982970 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187897 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786243 3.728876 39 H 3.746289 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624138 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568642 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339660 6.867389 8.570085 6.883491 4.849143 46 H 4.547181 5.149543 6.111815 4.615973 3.709172 47 H 8.285589 8.719482 10.374909 8.627782 6.868244 48 H 7.027731 7.464064 8.476806 6.967880 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440337 4.090200 6.840833 4.147682 4.709699 22 C 6.648722 7.243269 1.373378 8.011593 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603357 4.080353 7.279763 5.198591 4.728403 26 C 9.106822 9.076654 2.508191 10.473583 10.449519 27 C 8.053811 7.461037 2.478592 9.350840 8.835713 28 C 10.293228 10.057264 3.777470 11.649731 11.440157 29 C 9.370132 8.619754 3.758572 10.646891 9.980086 30 C 10.414480 9.856386 4.267149 11.731815 11.230968 31 C 11.754082 11.065237 5.695662 13.054477 12.426881 32 H 2.755095 3.857358 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909061 4.160999 4.714475 4.188936 5.155750 35 H 4.550473 3.809570 4.075328 5.572143 4.968434 36 H 3.361567 2.986909 5.339844 4.148440 3.837467 37 H 4.552376 4.617140 4.323429 5.521536 5.573071 38 H 3.982393 2.865928 4.858596 5.029570 4.178410 39 H 3.355177 1.084343 6.524454 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590971 7.110530 3.981132 5.089866 43 H 7.567554 8.279116 2.219712 8.922193 9.548596 44 H 5.484117 4.605312 7.995026 5.958819 5.139724 45 H 9.245920 9.484274 2.740924 10.618171 10.833802 46 H 7.275055 6.488341 2.666107 8.525867 7.851137 47 H 11.234538 11.094397 4.655269 12.600878 12.476674 48 H 9.697470 8.689218 4.628206 10.915637 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860896 2.536322 9.745508 0.000000 25 C 2.089868 7.649847 5.229773 8.000699 0.000000 26 C 8.956958 3.029839 11.059243 1.403627 9.169885 27 C 7.984190 3.768228 9.670128 1.403630 7.769359 28 C 10.004146 4.411477 12.148412 2.425153 10.005270 29 C 9.140153 4.951300 10.892671 2.426028 8.733971 30 C 10.089564 5.212499 12.076068 2.799649 9.809668 31 C 11.324983 6.617336 13.335414 4.228188 10.895629 32 H 4.797987 4.233724 4.857398 5.688929 5.924692 33 H 3.247191 3.775445 6.101289 4.632130 3.889984 34 H 2.645731 4.498238 5.139480 5.982685 4.132621 35 H 6.304940 4.871673 5.719044 4.864293 6.452189 36 H 5.961843 5.803169 4.322754 6.375341 6.415583 37 H 6.876250 4.697685 5.948856 5.370269 7.496910 38 H 3.670968 5.579711 5.075817 5.536904 3.128997 39 H 4.553991 7.206646 3.374994 7.310133 4.102681 40 H 4.638241 8.531008 2.164101 9.965666 5.933370 41 H 5.519554 9.390195 2.146743 9.746189 5.203552 42 H 1.080768 6.923084 4.803489 8.248569 3.149764 43 H 7.584809 1.081203 9.808187 2.945841 8.443526 44 H 3.135220 8.478628 5.778383 8.579163 1.081219 45 H 9.135718 2.738511 11.322701 2.164574 9.573122 46 H 7.326301 4.029113 8.748942 2.148171 7.002278 47 H 10.886903 5.076504 13.148642 3.409850 10.947492 48 H 9.442626 5.892870 11.027641 3.411086 8.807663 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732452 4.912434 6.826552 6.151743 7.009377 34 H 7.025613 6.429292 8.245542 7.742208 8.564272 35 H 6.188027 4.660942 7.125907 5.841592 6.979960 36 H 7.661228 6.340456 8.715632 7.574511 8.680481 37 H 6.510337 5.573598 7.606839 6.817859 7.743625 38 H 6.875144 5.164569 7.722432 6.240672 7.449117 39 H 8.704200 6.881848 9.575608 7.946617 9.241728 40 H 11.150181 10.190962 12.375727 11.515059 12.545949 41 H 11.133138 9.364075 12.047990 10.426533 11.729439 42 H 9.279981 8.532206 10.409080 9.746098 10.623543 43 H 2.927463 4.311188 4.259348 5.312267 5.292575 44 H 9.751027 8.197472 10.478129 9.043610 10.156573 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324297 3.300744 0.000000 34 H 9.927249 2.577938 1.778457 0.000000 35 H 8.219198 3.061658 4.289978 4.727908 0.000000 36 H 9.955387 2.501116 4.743215 4.519876 1.775655 37 H 9.049459 2.483797 4.906069 4.855773 1.774296 38 H 8.614360 4.033245 2.566968 3.473979 3.487209 39 H 10.381480 4.310800 4.507703 4.621127 3.491363 40 H 13.895606 4.521077 6.125969 4.662368 6.452103 41 H 12.859543 5.808989 6.569867 6.159167 5.525981 42 H 11.906772 4.727140 3.640896 2.544183 6.712131 43 H 6.626584 5.172264 4.590866 5.263719 5.934395 44 H 11.148223 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842579 5.943789 7.048332 6.647910 46 H 4.597579 5.563238 4.414492 5.917154 3.817555 47 H 2.673750 8.957177 7.721308 9.091379 8.142043 48 H 2.673390 8.041722 6.638565 8.268440 6.066481 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134725 4.672884 2.394302 0.000000 40 H 4.960397 6.180211 6.006812 4.954214 0.000000 41 H 4.505682 6.274824 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496619 5.224579 4.234973 43 H 6.849164 5.674817 6.556680 8.261329 9.376358 44 H 7.091787 8.242652 3.647722 4.459281 6.724880 45 H 7.970244 6.712393 7.409674 9.223324 11.207297 46 H 5.513810 4.974192 4.243831 5.854384 9.416662 47 H 9.700532 8.515488 8.757887 10.637972 13.290569 48 H 7.822005 7.237374 6.325758 7.910758 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433086 7.587721 0.000000 44 H 5.408659 4.166922 9.274827 0.000000 45 H 11.589756 9.338263 2.281059 10.236629 0.000000 46 H 8.334831 7.936927 4.777699 7.401869 4.298911 47 H 13.105126 11.247251 4.716004 11.429513 2.459396 48 H 10.352028 10.137632 6.332121 8.997004 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357262746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814693505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2266 83. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001259 -0.000001710 -0.000001564 2 9 0.000000877 -0.000001248 0.000001160 3 9 -0.000000564 0.000000888 0.000002752 4 8 -0.000000546 0.000000703 0.000000538 5 7 0.000000394 -0.000000687 0.000002506 6 7 -0.000000085 -0.000000228 -0.000001453 7 7 -0.000000046 0.000000363 0.000002424 8 7 0.000000414 -0.000000641 0.000004066 9 7 -0.000000873 0.000001219 -0.000003420 10 6 0.000000113 -0.000000008 0.000000607 11 6 0.000000280 -0.000000236 -0.000000565 12 6 0.000000629 -0.000000874 0.000001210 13 6 -0.000000059 0.000000325 0.000001144 14 6 -0.000000364 0.000000567 -0.000001258 15 6 0.000000430 -0.000000601 -0.000001086 16 6 0.000000065 -0.000000405 0.000001424 17 6 -0.000000962 0.000001139 0.000001306 18 6 0.000000600 -0.000000680 -0.000001877 19 6 0.000000026 -0.000000185 0.000001798 20 6 -0.000001041 0.000001316 0.000002119 21 6 0.000000306 -0.000000646 0.000003154 22 6 0.000001107 -0.000001618 -0.000001759 23 6 -0.000000545 0.000000691 0.000002160 24 6 0.000000308 -0.000000267 -0.000002244 25 6 -0.000000397 0.000000226 0.000003934 26 6 0.000000694 -0.000000739 -0.000002796 27 6 -0.000000367 0.000000618 -0.000002038 28 6 0.000000318 -0.000000331 -0.000003213 29 6 -0.000000558 0.000000965 -0.000002194 30 6 -0.000000335 0.000000506 -0.000002872 31 6 -0.000000630 0.000000920 -0.000003151 32 1 0.000000536 -0.000000729 -0.000000586 33 1 0.000000557 -0.000000790 0.000000889 34 1 0.000000915 -0.000001364 0.000001129 35 1 -0.000000756 0.000001076 -0.000001320 36 1 -0.000000595 0.000000837 -0.000000903 37 1 -0.000000228 0.000000378 -0.000002107 38 1 -0.000000646 0.000000864 0.000001333 39 1 -0.000001153 0.000001632 0.000001374 40 1 0.000000485 -0.000000702 0.000002026 41 1 -0.000001464 0.000002014 0.000002323 42 1 0.000001051 -0.000001561 0.000003118 43 1 0.000001608 -0.000002110 -0.000002219 44 1 -0.000000567 0.000000691 0.000004274 45 1 0.000001068 -0.000001427 -0.000003051 46 1 -0.000000674 0.000000933 -0.000001467 47 1 0.000000577 -0.000000721 -0.000003616 48 1 -0.000001163 0.000001638 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004274 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000055 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 4.55D-13 DEPred=-2.56D-11 R=-1.78D-02 Trust test=-1.78D-02 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.77212436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53365 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.951974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632328 2.627224 2 9 0 -3.562725 -1.019418 1.751013 3 9 0 -6.953490 -0.906476 -1.481430 4 8 0 -0.769914 0.276167 -1.203092 5 7 0 -2.139485 1.986225 0.764352 6 7 0 1.556505 -1.068157 0.257566 7 7 0 -1.855746 2.696833 -0.348890 8 7 0 -3.727079 3.486179 0.631635 9 7 0 8.614151 0.926768 -1.746340 10 6 0 -1.497961 -0.215942 -0.101450 11 6 0 -0.872964 -1.582232 0.305330 12 6 0 -1.382494 0.793799 1.068574 13 6 0 -2.971770 -0.418652 -0.466350 14 6 0 -0.802231 -2.535988 -0.888558 15 6 0 0.489487 -1.405510 0.914395 16 6 0 -3.934364 -0.804125 0.467448 17 6 0 -3.417741 -0.207595 -1.772132 18 6 0 2.656140 -0.963899 1.077845 19 6 0 -5.274461 -0.974738 0.158326 20 6 0 -4.752242 -0.367587 -2.134358 21 6 0 -3.261693 2.458866 1.325478 22 6 0 2.412128 -1.233148 2.402280 23 6 0 -5.660236 -0.748771 -1.156433 24 6 0 3.943321 -0.572075 0.491426 25 6 0 -2.836627 3.584769 -0.383092 26 6 0 5.139772 -0.644704 1.221768 27 6 0 3.983349 -0.109782 -0.833286 28 6 0 6.342751 -0.258752 0.652455 29 6 0 5.180931 0.277328 -1.414473 30 6 0 6.368280 0.205787 -0.671563 31 6 0 7.606058 0.602974 -1.263907 32 1 0 -1.530792 -2.008688 1.069479 33 1 0 -0.332084 1.063945 1.199530 34 1 0 -1.766386 0.383433 2.001146 35 1 0 -0.133943 -2.135015 -1.652029 36 1 0 -1.794032 -2.674774 -1.326894 37 1 0 -0.424266 -3.510944 -0.570060 38 1 0 -0.985782 1.225750 -1.277526 39 1 0 -2.686380 0.084311 -2.517587 40 1 0 -5.988678 -1.270823 0.917915 41 1 0 -5.088614 -0.201794 -3.152071 42 1 0 -3.687899 2.035986 2.224133 43 1 0 3.095441 -1.208763 3.239830 44 1 0 -2.900967 4.328230 -1.165498 45 1 0 5.137313 -1.016631 2.241322 46 1 0 3.057982 -0.056643 -1.396733 47 1 0 7.264297 -0.319276 1.222373 48 1 0 5.204672 0.636702 -2.438311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455020 0.000000 3 F 8.771412 4.686015 0.000000 4 O 4.545397 4.266740 6.301803 0.000000 5 N 4.998321 3.468862 6.048627 2.944632 0.000000 6 N 2.562168 5.332848 8.687362 3.058260 4.821454 7 N 5.869568 4.597161 6.344562 2.787170 1.350844 8 N 7.094638 4.645473 5.845527 4.734472 2.188133 9 N 9.345175 12.817777 15.677449 9.422265 11.093543 10 C 3.815695 2.887983 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373535 2.395747 3.814271 12 C 3.593690 2.916656 6.358416 2.409079 1.444807 13 C 4.998472 2.372098 4.137928 2.423578 2.826793 14 C 3.952765 4.109458 6.390993 2.829875 4.997076 15 C 1.749151 4.155649 7.834980 2.982931 4.293935 16 C 5.235168 1.353516 3.594958 3.737843 3.331035 17 C 6.233376 3.618374 3.615863 2.751148 3.588946 18 C 2.536710 6.255439 9.944756 4.298638 5.639108 19 C 6.554961 2.338523 2.347892 4.869205 4.354611 20 C 7.394580 4.115331 2.358433 4.140122 4.557351 21 C 5.884135 3.517124 5.730062 4.167350 1.340747 22 C 1.712500 6.014041 10.144196 5.040053 5.810710 23 C 7.506176 3.595282 1.342758 4.996791 4.854411 24 C 3.975697 7.624132 11.079010 5.079910 6.604537 25 C 7.016458 5.126418 6.190815 3.986295 2.087576 26 C 4.702663 8.726624 12.394466 6.453863 7.753619 27 C 4.966885 8.028030 10.984956 4.783223 6.665942 28 C 6.077046 9.995194 13.481952 7.370156 8.775008 29 C 6.285578 9.389003 12.192212 5.954599 7.826628 30 C 6.759461 10.295380 13.392630 7.158302 8.809873 31 C 8.183992 11.681764 14.639200 8.382566 10.050016 32 H 2.797392 2.360487 6.093248 3.311205 4.052523 33 H 3.241197 3.883500 7.410339 2.566103 2.075254 34 H 3.293680 2.292900 6.379518 3.357321 2.058593 35 H 4.400856 4.958004 6.931424 2.533733 5.181285 36 H 4.822382 3.916885 5.456259 3.126051 5.120308 37 H 3.893482 4.630875 7.088343 3.855180 5.911133 38 H 5.144964 4.566559 6.340465 0.976652 2.465485 39 H 6.427107 4.495236 4.501500 2.331855 3.832427 40 H 6.973159 2.577306 2.611602 5.841861 5.044624 41 H 8.347282 5.199720 2.601034 4.762157 5.368720 42 H 5.781105 3.094350 5.749205 4.832956 2.128620 43 H 2.449355 6.825218 11.106875 6.073347 6.613652 44 H 7.958065 6.127095 6.627586 4.578429 3.128764 45 H 4.435178 8.713843 12.651424 6.959213 8.009393 46 H 4.893491 7.393848 10.047833 3.847213 5.988093 47 H 6.780616 10.862507 14.484503 8.413441 9.693103 48 H 7.109495 9.856999 12.293003 6.111582 8.124956 6 7 8 9 10 6 N 0.000000 7 N 5.117265 0.000000 8 N 6.985568 2.255301 0.000000 9 N 7.603008 10.710030 12.826196 0.000000 10 C 3.191383 2.945080 4.383159 10.308553 0.000000 11 C 2.483722 4.438949 5.825911 10.025456 1.556548 12 C 3.572439 2.419652 3.596791 10.386256 1.549796 13 C 4.631542 3.311428 4.125987 11.733801 1.531782 14 C 3.005289 5.365031 6.865291 10.069494 2.546800 15 C 1.297597 4.891342 6.464364 8.861670 2.529222 16 C 5.501218 4.152562 4.298445 12.859318 2.570148 17 C 5.440897 3.591817 4.417890 12.085274 2.544956 18 C 1.375836 5.982780 7.794086 6.859193 4.382549 19 C 6.832325 5.042351 4.745333 14.146978 3.860725 20 C 6.783243 4.579110 4.853163 13.434522 3.840059 21 C 6.065918 2.199278 1.324149 12.362001 3.507346 22 C 2.314976 6.420938 7.943367 7.767971 4.753123 23 C 7.360894 5.196004 4.986892 14.384490 4.326827 24 C 2.449016 6.709774 8.678946 5.391733 5.485060 25 C 6.431156 1.323528 1.353623 11.834007 4.039400 26 C 3.734809 7.910128 9.799668 4.832235 6.781906 27 C 2.828076 6.496673 8.632938 4.832435 5.530968 28 C 4.870239 8.772317 10.743668 3.509833 7.876990 29 C 4.212186 7.516934 9.686894 3.509830 6.824584 30 C 5.063535 8.599072 10.694651 2.592084 7.898141 31 C 6.457914 9.733819 11.846769 1.163544 9.214396 32 H 3.327942 4.925373 5.933713 10.930032 2.141516 33 H 2.999987 2.717623 4.209003 9.419771 2.165625 34 H 4.023529 3.298860 3.917513 11.049634 2.202774 35 H 2.764481 5.292404 7.051494 9.268902 2.819163 36 H 4.039534 5.460262 6.747580 11.021675 2.763190 37 H 3.252019 6.374523 7.830221 10.137549 3.497063 38 H 3.752565 1.945067 4.033502 9.616023 1.929756 39 H 5.199205 3.495493 4.751144 11.358105 2.709282 40 H 7.576735 5.867556 5.275022 15.005675 4.724237 41 H 7.518898 5.168297 5.456313 13.820836 4.711611 42 H 6.403659 3.227065 2.154215 12.974415 3.908368 43 H 3.358868 7.255815 8.682853 7.738123 5.766211 44 H 7.142489 2.102567 2.149697 12.021034 4.873410 45 H 4.093914 8.330780 10.071933 5.636191 7.082129 46 H 2.452407 5.729252 7.918516 5.653347 4.739172 47 H 5.837000 9.733498 11.646493 3.491130 8.862300 48 H 4.845970 7.645870 9.865103 3.491061 7.149351 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905708 3.060763 0.000000 15 C 1.502818 2.892238 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827317 4.486856 17 C 3.561091 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404561 5.861331 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851217 5.829262 20 C 4.740912 4.791951 2.440275 4.675101 6.152065 21 C 4.803874 2.523854 3.402178 5.991617 5.401273 22 C 3.912913 4.504047 6.154575 4.781121 2.437224 23 C 5.074386 5.062535 2.795183 5.183254 6.522172 24 C 4.924596 5.528382 6.982790 5.318042 3.578056 25 C 5.570260 3.465740 4.006567 6.469770 6.135910 26 C 6.154008 6.680772 8.288423 6.583148 4.722124 27 C 5.200801 5.764182 6.971637 5.365753 4.115868 28 C 7.344293 7.807716 9.382835 7.655801 5.970291 29 C 6.562418 7.036392 8.237103 6.632463 5.501383 30 C 7.522429 7.965445 9.363149 7.679885 6.298551 31 C 8.895585 9.288215 10.656935 8.982945 7.708735 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845066 1.092469 3.455603 4.188159 2.618108 34 H 2.745512 1.088790 2.860914 4.219361 3.077387 35 H 2.164019 4.187901 3.522073 1.090998 2.739959 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733386 38 H 3.225357 2.418294 2.703001 3.786247 3.728869 39 H 3.746293 3.881243 2.131196 3.615207 4.907565 40 H 5.161663 5.049980 3.426969 5.635887 6.479566 41 H 5.624139 5.704418 3.426537 5.380059 7.007160 42 H 4.969624 2.862383 3.711709 6.238499 5.568650 43 H 4.949647 5.364374 7.153397 5.830691 3.498193 44 H 6.419478 4.448488 4.798616 7.183236 6.978317 45 H 6.339669 6.867378 8.570081 6.883515 4.849150 46 H 4.547172 5.149642 6.111838 4.615911 3.709167 47 H 8.285593 8.719495 10.374909 8.627788 6.868247 48 H 7.027724 7.464160 8.476828 6.967825 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620639 6.751770 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762044 1.392013 8.096788 2.428527 0.000000 21 C 3.440322 4.090178 6.840863 4.147663 4.709674 22 C 6.648729 7.243262 1.373378 8.011601 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709849 1.467735 9.232583 9.085668 25 C 4.603351 4.080337 7.279781 5.198583 4.728386 26 C 9.106830 9.076647 2.508192 10.473589 10.449513 27 C 8.053831 7.461041 2.478592 9.350854 8.835712 28 C 10.293238 10.057258 3.777471 11.649738 11.440151 29 C 9.370153 8.619758 3.758572 10.646905 9.980084 30 C 10.414496 9.856385 4.267150 11.731826 11.230963 31 C 11.754099 11.065236 5.695663 13.054489 12.426876 32 H 2.755099 3.857366 4.315328 3.989275 4.830686 33 H 4.123354 4.468654 3.613370 5.446781 5.718557 34 H 2.909064 4.161000 4.714502 4.188938 5.155750 35 H 4.550456 3.809554 4.075327 5.572123 4.968414 36 H 3.361548 2.986911 5.339841 4.148419 3.837462 37 H 4.552370 4.617140 4.323417 5.521528 5.573069 38 H 3.982394 2.865927 4.858594 5.029570 4.178409 39 H 3.355178 1.084344 6.524447 3.870433 2.149154 40 H 2.154283 3.869952 8.651744 1.083858 3.414817 41 H 3.846559 2.167045 8.857439 3.404513 1.084608 42 H 3.348569 4.590945 7.110564 3.981104 5.089836 43 H 7.567562 8.279109 2.219712 8.922202 9.548592 44 H 5.484112 4.605298 7.995040 5.958812 5.139708 45 H 9.245924 9.484266 2.740926 10.618176 10.833796 46 H 7.275080 6.488350 2.666107 8.525884 7.851138 47 H 11.234545 11.094389 4.655270 12.600884 12.476666 48 H 9.697495 8.689226 4.628206 10.915653 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854394 0.000000 23 C 4.711881 8.835278 0.000000 24 C 7.860946 2.536323 9.745510 0.000000 25 C 2.089868 7.649840 5.229761 8.000739 0.000000 26 C 8.956982 3.029838 11.059243 1.403628 9.169894 27 C 7.984288 3.768232 9.670133 1.403630 7.769456 28 C 10.004187 4.411478 12.148412 2.425153 10.005298 29 C 9.140260 4.951304 10.892675 2.426029 8.734080 30 C 10.089644 5.212502 12.076070 2.799650 9.809742 31 C 11.325072 6.617339 13.335416 4.228188 10.895714 32 H 4.797979 4.233726 4.857406 5.688929 5.924688 33 H 3.247196 3.775439 6.101288 4.632177 3.889984 34 H 2.645732 4.498247 5.139481 5.982725 4.132621 35 H 6.304928 4.871680 5.719022 4.864284 6.452180 36 H 5.961825 5.803173 4.322739 6.375331 6.415578 37 H 6.876241 4.697690 5.948850 5.370244 7.496905 38 H 3.670964 5.579691 5.075817 5.536915 3.128994 39 H 4.553971 7.206635 3.374994 7.310126 4.102664 40 H 4.638225 8.531020 2.164101 9.965678 5.933365 41 H 5.519528 9.390189 2.146743 9.746180 5.203533 42 H 1.080768 6.923099 4.803458 8.248622 3.149764 43 H 7.584814 1.081203 9.808191 2.945844 8.443515 44 H 3.135220 8.478617 5.778372 8.579199 1.081218 45 H 9.135708 2.738507 11.322701 2.164575 9.573095 46 H 7.326425 4.029118 8.748949 2.148171 7.002410 47 H 10.886927 5.076504 13.148641 3.409850 10.947500 48 H 9.442761 5.892875 11.027647 3.411086 8.807810 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810291 6.134501 8.076439 7.512863 8.386325 33 H 5.732468 4.912529 6.826584 6.151839 7.009443 34 H 7.025633 6.429364 8.245573 7.742282 8.564328 35 H 6.188037 4.660901 7.125909 5.841551 6.979940 36 H 7.661234 6.340423 8.715631 7.574476 8.680462 37 H 6.510338 5.573532 7.606827 6.817791 7.743582 38 H 6.875135 5.164616 7.722433 6.240722 7.449144 39 H 8.704189 6.881848 9.575598 7.946616 9.241722 40 H 11.150191 10.190978 12.375739 11.515076 12.545964 41 H 11.133128 9.364067 12.047978 10.426522 11.729427 42 H 9.280011 8.532301 10.409127 9.746203 10.623625 43 H 2.927461 4.311196 4.259349 5.312276 5.292582 44 H 9.751031 8.197568 10.478153 9.043720 10.156645 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324369 3.300741 0.000000 34 H 9.927310 2.577936 1.778456 0.000000 35 H 8.219175 3.061659 4.289988 4.727911 0.000000 36 H 9.955365 2.501114 4.743220 4.519872 1.775655 37 H 9.049411 2.483799 4.906074 4.855776 1.774296 38 H 8.614392 4.033245 2.566965 3.473979 3.487209 39 H 10.381474 4.310809 4.507700 4.621127 3.491351 40 H 13.895622 4.521081 6.125970 4.662371 6.452082 41 H 12.859530 5.808998 6.569864 6.159167 5.525961 42 H 11.906864 4.727126 3.640902 2.544183 6.712115 43 H 6.626591 5.172266 4.590855 5.263724 5.934404 44 H 11.148309 6.857772 4.779966 5.184239 7.047458 45 H 4.583062 6.842588 5.943772 7.048328 6.647940 46 H 4.597579 5.563230 4.414617 5.917243 3.817485 47 H 2.673749 8.957180 7.721323 9.091399 8.142055 48 H 2.673390 8.041714 6.638682 8.268530 6.066421 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822041 0.000000 39 H 3.134738 4.672887 2.394299 0.000000 40 H 4.960373 6.180202 6.006813 4.954214 0.000000 41 H 4.505682 6.274823 4.731282 2.501031 4.303222 42 H 6.195787 7.016213 4.496613 5.224556 4.234947 43 H 6.849168 5.674825 6.556657 8.261316 9.376373 44 H 7.091785 8.242647 3.647720 4.459265 6.724876 45 H 7.970267 6.712423 7.409647 9.223311 11.207306 46 H 5.513758 4.974096 4.243910 5.854389 9.416681 47 H 9.700540 8.515490 8.757877 10.637959 13.290579 48 H 7.821956 7.237284 6.325830 7.910760 11.840355 41 42 43 44 45 41 H 0.000000 42 H 5.989426 0.000000 43 H 10.433080 7.587736 0.000000 44 H 5.408640 4.166922 9.274811 0.000000 45 H 11.589747 9.338262 2.281047 10.236597 0.000000 46 H 8.334825 7.937044 4.777708 7.402003 4.298911 47 H 13.105113 11.247283 4.716003 11.429516 2.459395 48 H 10.352018 10.137761 6.332131 8.997156 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352926676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810356813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001125 -0.000001804 -0.000001580 2 9 0.000000697 -0.000001192 0.000000808 3 9 -0.000000928 0.000000835 0.000002675 4 8 -0.000000535 0.000000746 0.000000306 5 7 0.000000289 -0.000000705 0.000002417 6 7 0.000000546 0.000000031 -0.000001354 7 7 -0.000000280 0.000000056 0.000002849 8 7 0.000000384 -0.000000177 0.000003806 9 7 -0.000000842 0.000001269 -0.000003454 10 6 -0.000000062 -0.000000176 0.000000882 11 6 0.000000049 0.000000100 -0.000000675 12 6 0.000000582 -0.000000520 0.000001215 13 6 -0.000000363 0.000000273 0.000000820 14 6 -0.000000389 0.000000345 -0.000001317 15 6 0.000000532 -0.000000731 -0.000000720 16 6 0.000000313 -0.000000450 0.000001717 17 6 -0.000000751 0.000001079 0.000001636 18 6 0.000000179 -0.000000904 -0.000001965 19 6 0.000000201 -0.000000186 0.000001991 20 6 -0.000001116 0.000001323 0.000002022 21 6 0.000001108 -0.000001266 0.000003147 22 6 0.000001288 -0.000001502 -0.000001963 23 6 -0.000000227 0.000000796 0.000002117 24 6 0.000000293 -0.000000268 -0.000002170 25 6 -0.000000559 0.000000351 0.000003900 26 6 0.000000777 -0.000000748 -0.000002873 27 6 -0.000000427 0.000000677 -0.000002110 28 6 0.000000166 -0.000000455 -0.000003015 29 6 -0.000000655 0.000000950 -0.000002124 30 6 -0.000000240 0.000000583 -0.000002993 31 6 -0.000000727 0.000000866 -0.000003089 32 1 0.000000588 -0.000000732 -0.000000560 33 1 0.000000527 -0.000000760 0.000000932 34 1 0.000000911 -0.000001461 0.000001044 35 1 -0.000000696 0.000001136 -0.000001326 36 1 -0.000000576 0.000000853 -0.000000885 37 1 -0.000000231 0.000000365 -0.000002091 38 1 -0.000000582 0.000000884 0.000001319 39 1 -0.000001147 0.000001597 0.000001401 40 1 0.000000443 -0.000000706 0.000002058 41 1 -0.000001503 0.000002010 0.000002270 42 1 0.000000945 -0.000001447 0.000003149 43 1 0.000001590 -0.000002082 -0.000002291 44 1 -0.000000578 0.000000705 0.000004258 45 1 0.000001059 -0.000001472 -0.000003064 46 1 -0.000000592 0.000000964 -0.000001453 47 1 0.000000606 -0.000000750 -0.000003597 48 1 -0.000001191 0.000001701 -0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004258 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000078 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -2.96D-11 DEPred=-1.95D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-8.07201640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39725 0.60275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53365 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 -0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 -0.00000 -0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 -0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 -0.00000 -0.00000 1.85779 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0.00000 0.00000 1.98367 A37 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 -0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 -0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 -0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 -0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25278 -0.00000 -0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 -0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12247 0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 -0.00000 0.00000 -0.00000 2.10078 A75 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 -0.00000 0.00000 -0.00000 -3.12660 D3 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12625 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 0.00000 0.00000 -0.76867 D7 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0.00000 -0.00000 0.00000 -3.13632 D81 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D82 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 -0.00000 0.00000 -0.00594 D85 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 -0.00000 0.00000 -3.12646 D87 3.13055 -0.00000 -0.00000 -0.00000 -0.00000 3.13055 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96804 0.00000 0.00002 -0.00000 0.00002 -2.96802 D90 0.17557 0.00000 0.00003 -0.00000 0.00002 0.17559 D91 0.18805 0.00000 0.00003 -0.00000 0.00003 0.18808 D92 -2.95152 0.00000 0.00003 -0.00000 0.00003 -2.95149 D93 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 -0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 -0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 0.00000 -0.00000 3.13909 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.850920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632359 2.627220 2 9 0 -3.562719 -1.019402 1.751022 3 9 0 -6.953501 -0.906465 -1.481403 4 8 0 -0.769917 0.276142 -1.203111 5 7 0 -2.139464 1.986225 0.764329 6 7 0 1.556499 -1.068162 0.257567 7 7 0 -1.855729 2.696820 -0.348923 8 7 0 -3.727039 3.486199 0.631620 9 7 0 8.614134 0.926824 -1.746317 10 6 0 -1.497960 -0.215954 -0.101460 11 6 0 -0.872968 -1.582244 0.305329 12 6 0 -1.382480 0.793795 1.068556 13 6 0 -2.971772 -0.418659 -0.466350 14 6 0 -0.802239 -2.536008 -0.888553 15 6 0 0.489483 -1.405524 0.914393 16 6 0 -3.934363 -0.804117 0.467457 17 6 0 -3.417749 -0.207611 -1.772132 18 6 0 2.656135 -0.963912 1.077845 19 6 0 -5.274463 -0.974724 0.158343 20 6 0 -4.752254 -0.367597 -2.134348 21 6 0 -3.261658 2.458886 1.325465 22 6 0 2.412126 -1.233174 2.402278 23 6 0 -5.660245 -0.748766 -1.156415 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836598 3.584769 -0.383119 26 6 0 5.139769 -0.644734 1.221761 27 6 0 3.983335 -0.109740 -0.833268 28 6 0 6.342746 -0.258768 0.652454 29 6 0 5.180915 0.277384 -1.414450 30 6 0 6.368268 0.205815 -0.671549 31 6 0 7.606044 0.603017 -1.263888 32 1 0 -1.530798 -2.008692 1.069480 33 1 0 -0.332068 1.063935 1.199506 34 1 0 -1.766372 0.383438 2.001132 35 1 0 -0.133946 -2.135044 -1.652025 36 1 0 -1.794040 -2.674789 -1.326891 37 1 0 -0.424282 -3.510964 -0.570048 38 1 0 -0.985780 1.225726 -1.277550 39 1 0 -2.686390 0.084284 -2.517593 40 1 0 -5.988678 -1.270797 0.917939 41 1 0 -5.088630 -0.201811 -3.152061 42 1 0 -3.687859 2.036020 2.224129 43 1 0 3.095440 -1.208794 3.239827 44 1 0 -2.900938 4.328224 -1.165532 45 1 0 5.137314 -1.016697 2.241303 46 1 0 3.057965 -0.056578 -1.396707 47 1 0 7.264296 -0.319315 1.222364 48 1 0 5.204651 0.636793 -2.438276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545412 4.266741 6.301803 0.000000 5 N 4.998337 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687362 3.058258 4.821434 7 N 5.869587 4.597161 6.344561 2.787169 1.350844 8 N 7.094652 4.645482 5.845548 4.734477 2.188133 9 N 9.345174 12.817758 15.677449 9.422255 11.093491 10 C 3.815704 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593706 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233380 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255429 9.944755 4.298642 5.639093 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140122 4.557354 21 C 5.884147 3.517133 5.730078 4.167354 1.340747 22 C 1.712500 6.014034 10.144194 5.040065 5.810712 23 C 7.506175 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624120 11.079010 5.079910 6.604510 25 C 7.016476 5.126422 6.190824 3.986298 2.087577 26 C 4.702662 8.726614 12.394466 6.453868 7.753607 27 C 4.966884 8.028012 10.984955 4.783210 6.665887 28 C 6.077046 9.995182 13.481953 7.370158 8.774987 29 C 6.285577 9.388983 12.192212 5.954584 7.826568 30 C 6.759460 10.295363 13.392631 7.158295 8.809830 31 C 8.183991 11.681746 14.639201 8.382557 10.049967 32 H 2.797389 2.360487 6.093244 3.311205 4.052524 33 H 3.241218 3.883500 7.410339 2.566106 2.075254 34 H 3.293692 2.292898 6.379515 3.357321 2.058593 35 H 4.400847 4.958011 6.931440 2.533732 5.181286 36 H 4.822376 3.916897 5.456270 3.126043 5.120310 37 H 3.893467 4.630878 7.088349 3.855179 5.911133 38 H 5.144982 4.566560 6.340465 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832430 40 H 6.973154 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781115 3.094365 5.749226 4.832963 2.128620 43 H 2.449356 6.825210 11.106873 6.073361 6.613657 44 H 7.958083 6.127099 6.627594 4.578431 3.128764 45 H 4.435178 8.713838 12.651423 6.959224 8.009400 46 H 4.893490 7.393827 10.047832 3.847189 5.988020 47 H 6.780615 10.862497 14.484504 8.413446 9.693091 48 H 7.109493 9.856977 12.293003 6.111561 8.124880 6 7 8 9 10 6 N 0.000000 7 N 5.117248 0.000000 8 N 6.985549 2.255301 0.000000 9 N 7.603008 10.709979 12.826127 0.000000 10 C 3.191376 2.945079 4.383165 10.308538 0.000000 11 C 2.483722 4.438947 5.825916 10.025457 1.556547 12 C 3.572420 2.419652 3.596791 10.386217 1.549796 13 C 4.631539 3.311427 4.126001 11.733792 1.531782 14 C 3.005297 5.365029 6.865301 10.069511 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298459 12.859306 2.570149 17 C 5.440898 3.591817 4.417908 12.085273 2.544956 18 C 1.375836 5.982771 7.794069 6.859192 4.382546 19 C 6.832322 5.042350 4.745350 14.146970 3.860726 20 C 6.783245 4.579110 4.853184 13.434523 3.840059 21 C 6.065898 2.199278 1.324150 12.361938 3.507352 22 C 2.314976 6.420946 7.943365 7.767969 4.753127 23 C 7.360893 5.196003 4.986912 14.384487 4.326827 24 C 2.449016 6.709752 8.678914 5.391732 5.485052 25 C 6.431139 1.323528 1.353623 11.833945 4.039403 26 C 3.734808 7.910122 9.799651 4.832235 6.781904 27 C 2.828078 6.496618 8.632875 4.832435 5.530951 28 C 4.870238 8.772301 10.743639 3.509834 7.876985 29 C 4.212188 7.516873 9.686823 3.509829 6.824566 30 C 5.063535 8.599031 10.694596 2.592083 7.898128 31 C 6.457914 9.733772 11.846706 1.163544 9.214382 32 H 3.327943 4.925373 5.933720 10.930033 2.141516 33 H 2.999962 2.717626 4.209001 9.419724 2.165626 34 H 4.023510 3.298860 3.917513 11.049595 2.202773 35 H 2.764486 5.292403 7.051505 9.268917 2.819165 36 H 4.039538 5.460258 6.747594 11.021689 2.763189 37 H 3.252033 6.374522 7.830230 10.137581 3.497063 38 H 3.752558 1.945066 4.033506 9.615999 1.929756 39 H 5.199207 3.495494 4.751160 11.358107 2.709281 40 H 7.576731 5.867555 5.275037 15.005664 4.724238 41 H 7.518901 5.168297 5.456335 13.820843 4.711611 42 H 6.403640 3.227065 2.154215 12.974351 3.908377 43 H 3.358867 7.255827 8.682852 7.738118 5.766217 44 H 7.142474 2.102567 2.149697 12.020970 4.873412 45 H 4.093910 8.330794 10.071937 5.636192 7.082132 46 H 2.452412 5.729175 7.918437 5.653347 4.739147 47 H 5.836998 9.733492 11.646474 3.491130 8.862298 48 H 4.845973 7.645789 9.865012 3.491060 7.149328 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060767 0.000000 15 C 1.502818 2.892234 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486854 17 C 3.561091 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404547 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791952 2.440275 4.675107 6.152066 21 C 4.803879 2.523855 3.402190 5.991626 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528359 6.982785 5.318050 3.578056 25 C 5.570262 3.465740 4.006574 6.469775 6.135909 26 C 6.154006 6.680761 8.288422 6.583146 4.722123 27 C 5.200803 5.764137 6.971626 5.365776 4.115869 28 C 7.344292 7.807698 9.382832 7.655804 5.970289 29 C 6.562420 7.036345 8.237092 6.632487 5.501385 30 C 7.522429 7.965411 9.363142 7.679899 6.298551 31 C 8.895586 9.288178 10.656926 8.982960 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745510 1.088790 2.860912 4.219360 3.077380 35 H 2.164019 4.187899 3.522082 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786245 3.728873 39 H 3.746291 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635896 6.479563 41 H 5.624140 5.704419 3.426537 5.380065 7.007162 42 H 4.969631 2.862384 3.711725 6.238512 5.568646 43 H 4.949647 5.364378 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798621 7.183240 6.978317 45 H 6.339664 6.867382 8.570083 6.883502 4.849146 46 H 4.547177 5.149583 6.111824 4.615947 3.709170 47 H 8.285590 8.719484 10.374908 8.627785 6.868245 48 H 7.027728 7.464102 8.476814 6.967857 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751772 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440334 4.090192 6.840844 4.147678 4.709691 22 C 6.648725 7.243267 1.373378 8.011597 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881130 7.709850 1.467735 9.232577 9.085671 25 C 4.603356 4.080347 7.279769 5.198590 4.728396 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053818 7.461038 2.478592 9.350845 8.835712 28 C 10.293231 10.057261 3.777471 11.649733 11.440154 29 C 9.370140 8.619755 3.758572 10.646896 9.980085 30 C 10.414485 9.856385 4.267150 11.731819 11.230965 31 C 11.754088 11.065235 5.695662 13.054480 12.426878 32 H 2.755097 3.857361 4.315327 3.989272 4.830682 33 H 4.123354 4.468656 3.613353 5.446781 5.718559 34 H 2.909061 4.160998 4.714486 4.188935 5.155749 35 H 4.550466 3.809565 4.075327 5.572136 4.968428 36 H 3.361559 2.986911 5.339842 4.148432 3.837467 37 H 4.552374 4.617141 4.323424 5.521533 5.573072 38 H 3.982394 2.865927 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857443 3.404513 1.084608 42 H 3.348588 4.590962 7.110543 3.981125 5.089856 43 H 7.567558 8.279114 2.219712 8.922197 9.548595 44 H 5.484117 4.605307 7.995030 5.958818 5.139718 45 H 9.245921 9.484270 2.740925 10.618173 10.833799 46 H 7.275065 6.488345 2.666107 8.525874 7.851137 47 H 11.234540 11.094393 4.655269 12.600880 12.476671 48 H 9.697479 8.689221 4.628206 10.915643 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711897 8.835276 0.000000 24 C 7.860914 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229770 8.000712 0.000000 26 C 8.956964 3.029838 11.059243 1.403628 9.169884 27 C 7.984228 3.768230 9.670129 1.403630 7.769396 28 C 10.004158 4.411477 12.148411 2.425153 10.005276 29 C 9.140193 4.951302 10.892672 2.426029 8.734012 30 C 10.089592 5.212501 12.076068 2.799649 9.809693 31 C 11.325014 6.617337 13.335414 4.228188 10.895658 32 H 4.797985 4.233725 4.857402 5.688929 5.924691 33 H 3.247192 3.775443 6.101288 4.632147 3.889985 34 H 2.645731 4.498243 5.139478 5.982701 4.132621 35 H 6.304937 4.871676 5.719036 4.864289 6.452186 36 H 5.961838 5.803170 4.322750 6.375337 6.415583 37 H 6.876248 4.697686 5.948855 5.370260 7.496909 38 H 3.670967 5.579703 5.075817 5.536907 3.128996 39 H 4.553983 7.206642 3.374994 7.310129 4.102674 40 H 4.638238 8.531013 2.164101 9.965671 5.933371 41 H 5.519545 9.390194 2.146743 9.746185 5.203544 42 H 1.080768 6.923090 4.803480 8.248588 3.149764 43 H 7.584811 1.081203 9.808190 2.945842 8.443522 44 H 3.135220 8.478623 5.778380 8.579175 1.081218 45 H 9.135709 2.738509 11.322701 2.164574 9.573106 46 H 7.326351 4.029116 8.748945 2.148171 7.002331 47 H 10.886907 5.076504 13.148641 3.409850 10.947489 48 H 9.442678 5.892872 11.027643 3.411086 8.807720 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512866 8.386326 33 H 5.732455 4.912472 6.826562 6.151781 7.009402 34 H 7.025620 6.429321 8.245553 7.742237 8.564294 35 H 6.188032 4.660925 7.125908 5.841575 6.979952 36 H 7.661231 6.340442 8.715633 7.574497 8.680474 37 H 6.510340 5.573571 7.606836 6.817832 7.743609 38 H 6.875139 5.164587 7.722430 6.240691 7.449126 39 H 8.704195 6.881848 9.575603 7.946616 9.241725 40 H 11.150184 10.190968 12.375731 11.515065 12.545955 41 H 11.133134 9.364071 12.047985 10.426528 11.729434 42 H 9.279989 8.532243 10.409095 9.746138 10.623572 43 H 2.927462 4.311192 4.259348 5.312271 5.292578 44 H 9.751023 8.197508 10.478133 9.043651 10.156597 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324324 3.300742 0.000000 34 H 9.927272 2.577937 1.778457 0.000000 35 H 8.219189 3.061659 4.289982 4.727909 0.000000 36 H 9.955378 2.501115 4.743217 4.519874 1.775655 37 H 9.049441 2.483798 4.906070 4.855774 1.774296 38 H 8.614371 4.033245 2.566968 3.473979 3.487209 39 H 10.381476 4.310804 4.507702 4.621126 3.491360 40 H 13.895611 4.521078 6.125969 4.662368 6.452095 41 H 12.859537 5.808994 6.569866 6.159166 5.525975 42 H 11.906804 4.727137 3.640898 2.544183 6.712127 43 H 6.626586 5.172264 4.590862 5.263723 5.934398 44 H 11.148251 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842583 5.943779 7.048329 6.647923 46 H 4.597579 5.563234 4.414543 5.917191 3.817525 47 H 2.673750 8.957178 7.721311 9.091386 8.142049 48 H 2.673390 8.041718 6.638612 8.268476 6.066456 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134732 4.672887 2.394300 0.000000 40 H 4.960388 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303222 42 H 6.195806 7.016224 4.496617 5.224571 4.234967 43 H 6.849165 5.674819 6.556671 8.261325 9.376365 44 H 7.091787 8.242651 3.647721 4.459274 6.724881 45 H 7.970254 6.712408 7.409661 9.223318 11.207300 46 H 5.513788 4.974152 4.243863 5.854386 9.416670 47 H 9.700536 8.515491 8.757881 10.637966 13.290572 48 H 7.821984 7.237338 6.325786 7.910758 11.840343 41 42 43 44 45 41 H 0.000000 42 H 5.989447 0.000000 43 H 10.433085 7.587727 0.000000 44 H 5.408651 4.166922 9.274821 0.000000 45 H 11.589752 9.338258 2.281053 10.236611 0.000000 46 H 8.334829 7.936974 4.777704 7.401922 4.298911 47 H 13.105121 11.247259 4.716003 11.429508 2.459395 48 H 10.352024 10.137682 6.332126 8.997062 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354786646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812217299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2394 720. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001254 -0.000001747 -0.000001412 2 9 0.000000829 -0.000001221 0.000001040 3 9 -0.000000730 0.000000870 0.000002709 4 8 -0.000000584 0.000000771 0.000000524 5 7 0.000000207 -0.000000503 0.000002396 6 7 0.000000240 -0.000000134 -0.000001439 7 7 -0.000000182 0.000000130 0.000002774 8 7 0.000000187 -0.000000461 0.000004148 9 7 -0.000000850 0.000001235 -0.000003432 10 6 -0.000000059 -0.000000002 0.000000652 11 6 0.000000110 -0.000000180 -0.000000650 12 6 0.000000508 -0.000000670 0.000001217 13 6 -0.000000270 0.000000246 0.000001083 14 6 -0.000000378 0.000000539 -0.000001286 15 6 0.000000502 -0.000000628 -0.000001060 16 6 0.000000272 -0.000000350 0.000001288 17 6 -0.000000761 0.000001103 0.000001616 18 6 0.000000435 -0.000000726 -0.000001927 19 6 0.000000131 -0.000000193 0.000001919 20 6 -0.000000988 0.000001347 0.000002016 21 6 0.000000807 -0.000001082 0.000003192 22 6 0.000001171 -0.000001573 -0.000001887 23 6 -0.000000510 0.000000686 0.000002235 24 6 0.000000298 -0.000000273 -0.000002207 25 6 -0.000000177 0.000000243 0.000003679 26 6 0.000000593 -0.000000758 -0.000002833 27 6 -0.000000412 0.000000587 -0.000001939 28 6 0.000000288 -0.000000385 -0.000003092 29 6 -0.000000675 0.000000974 -0.000002242 30 6 -0.000000318 0.000000520 -0.000002878 31 6 -0.000000544 0.000000941 -0.000003196 32 1 0.000000560 -0.000000745 -0.000000569 33 1 0.000000553 -0.000000807 0.000000900 34 1 0.000000962 -0.000001373 0.000001086 35 1 -0.000000744 0.000001083 -0.000001311 36 1 -0.000000573 0.000000846 -0.000000889 37 1 -0.000000219 0.000000353 -0.000002093 38 1 -0.000000588 0.000000822 0.000001307 39 1 -0.000001189 0.000001615 0.000001366 40 1 0.000000457 -0.000000701 0.000002023 41 1 -0.000001494 0.000002013 0.000002283 42 1 0.000001028 -0.000001495 0.000003084 43 1 0.000001564 -0.000002114 -0.000002254 44 1 -0.000000604 0.000000752 0.000004239 45 1 0.000001078 -0.000001433 -0.000003078 46 1 -0.000000642 0.000000944 -0.000001458 47 1 0.000000607 -0.000000728 -0.000003613 48 1 -0.000001155 0.000001664 -0.000002032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000023 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -9.09D-13 DEPred=-2.85D-11 R= 3.19D-02 Trust test= 3.19D-02 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.27207572D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 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2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 -0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 0.00000 0.00000 -0.00000 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3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.106922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632350 2.627220 2 9 0 -3.562721 -1.019408 1.751019 3 9 0 -6.953498 -0.906469 -1.481411 4 8 0 -0.769917 0.276150 -1.203106 5 7 0 -2.139471 1.986225 0.764336 6 7 0 1.556501 -1.068160 0.257566 7 7 0 -1.855735 2.696824 -0.348912 8 7 0 -3.727050 3.486195 0.631628 9 7 0 8.614140 0.926804 -1.746323 10 6 0 -1.497961 -0.215950 -0.101458 11 6 0 -0.872967 -1.582240 0.305328 12 6 0 -1.382484 0.793796 1.068561 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.536001 -0.888556 15 6 0 0.489484 -1.405520 0.914393 16 6 0 -3.934364 -0.804121 0.467454 17 6 0 -3.417747 -0.207606 -1.772132 18 6 0 2.656137 -0.963907 1.077844 19 6 0 -5.274462 -0.974729 0.158338 20 6 0 -4.752251 -0.367594 -2.134351 21 6 0 -3.261668 2.458881 1.325471 22 6 0 2.412126 -1.233165 2.402278 23 6 0 -5.660243 -0.748768 -1.156421 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836607 3.584770 -0.383109 26 6 0 5.139769 -0.644721 1.221765 27 6 0 3.983340 -0.109757 -0.833275 28 6 0 6.342747 -0.258760 0.652456 29 6 0 5.180921 0.277363 -1.414458 30 6 0 6.368272 0.205805 -0.671553 31 6 0 7.606049 0.603003 -1.263893 32 1 0 -1.530796 -2.008691 1.069479 33 1 0 -0.332073 1.063938 1.199513 34 1 0 -1.766376 0.383436 2.001136 35 1 0 -0.133944 -2.135034 -1.652027 36 1 0 -1.794037 -2.674784 -1.326894 37 1 0 -0.424277 -3.510957 -0.570053 38 1 0 -0.985781 1.225734 -1.277543 39 1 0 -2.686388 0.084293 -2.517591 40 1 0 -5.988678 -1.270807 0.917932 41 1 0 -5.088627 -0.201805 -3.152064 42 1 0 -3.687870 2.036010 2.224133 43 1 0 3.095440 -1.208784 3.239827 44 1 0 -2.900947 4.328227 -1.165519 45 1 0 5.137312 -1.016669 2.241311 46 1 0 3.057972 -0.056604 -1.396718 47 1 0 7.264295 -0.319297 1.222370 48 1 0 5.204660 0.636757 -2.438290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545408 4.266740 6.301803 0.000000 5 N 4.998331 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332842 8.687363 3.058260 4.821441 7 N 5.869581 4.597161 6.344562 2.787169 1.350844 8 N 7.094647 4.645481 5.845545 4.734476 2.188133 9 N 9.345174 12.817765 15.677450 9.422260 11.093509 10 C 3.815701 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593700 2.916657 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826795 14 C 3.952759 4.109463 6.391000 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982936 4.293932 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255432 9.944756 4.298642 5.639097 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884142 3.517132 5.730076 4.167354 1.340747 22 C 1.712500 6.014035 10.144195 5.040062 5.810711 23 C 7.506175 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624123 11.079010 5.079911 6.604519 25 C 7.016469 5.126422 6.190823 3.986297 2.087577 26 C 4.702662 8.726616 12.394466 6.453867 7.753609 27 C 4.966885 8.028018 10.984957 4.783216 6.665907 28 C 6.077046 9.995185 13.481953 7.370158 8.774993 29 C 6.285577 9.388990 12.192214 5.954591 7.826589 30 C 6.759460 10.295369 13.392632 7.158299 8.809845 31 C 8.183991 11.681752 14.639202 8.382561 10.049984 32 H 2.797390 2.360487 6.093245 3.311205 4.052524 33 H 3.241211 3.883500 7.410339 2.566105 2.075254 34 H 3.293687 2.292898 6.379516 3.357321 2.058593 35 H 4.400850 4.958009 6.931436 2.533733 5.181286 36 H 4.822378 3.916894 5.456267 3.126045 5.120309 37 H 3.893472 4.630877 7.088347 3.855179 5.911134 38 H 5.144976 4.566560 6.340465 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832429 40 H 6.973154 2.577306 2.611602 5.841861 5.044625 41 H 8.347284 5.199720 2.601035 4.762156 5.368723 42 H 5.781111 3.094363 5.749223 4.832962 2.128620 43 H 2.449356 6.825212 11.106874 6.073357 6.613655 44 H 7.958077 6.127099 6.627594 4.578431 3.128764 45 H 4.435178 8.713838 12.651423 6.959221 8.009395 46 H 4.893491 7.393835 10.047834 3.847199 5.988048 47 H 6.780615 10.862499 14.484504 8.413445 9.693092 48 H 7.109494 9.856985 12.293005 6.111570 8.124908 6 7 8 9 10 6 N 0.000000 7 N 5.117253 0.000000 8 N 6.985555 2.255301 0.000000 9 N 7.603008 10.709997 12.826149 0.000000 10 C 3.191378 2.945079 4.383164 10.308543 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572426 2.419651 3.596791 10.386230 1.549796 13 C 4.631540 3.311428 4.125999 11.733796 1.531782 14 C 3.005294 5.365029 6.865300 10.069505 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298458 12.859310 2.570148 17 C 5.440898 3.591817 4.417906 12.085275 2.544956 18 C 1.375836 5.982774 7.794074 6.859193 4.382547 19 C 6.832323 5.042351 4.745348 14.146973 3.860726 20 C 6.783245 4.579111 4.853181 13.434525 3.840059 21 C 6.065904 2.199278 1.324150 12.361958 3.507351 22 C 2.314976 6.420943 7.943365 7.767970 4.753125 23 C 7.360894 5.196003 4.986909 14.384490 4.326827 24 C 2.449016 6.709759 8.678924 5.391732 5.485055 25 C 6.431144 1.323528 1.353623 11.833966 4.039403 26 C 3.734808 7.910123 9.799653 4.832235 6.781904 27 C 2.828077 6.496638 8.632897 4.832435 5.530958 28 C 4.870238 8.772305 10.743646 3.509834 7.876987 29 C 4.212187 7.516896 9.686848 3.509829 6.824573 30 C 5.063535 8.599045 10.694613 2.592083 7.898133 31 C 6.457914 9.733789 11.846726 1.163544 9.214387 32 H 3.327943 4.925373 5.933719 10.930032 2.141516 33 H 2.999970 2.717625 4.209001 9.419740 2.165626 34 H 4.023516 3.298860 3.917513 11.049608 2.202773 35 H 2.764484 5.292403 7.051504 9.268912 2.819165 36 H 4.039537 5.460259 6.747592 11.021684 2.763189 37 H 3.252029 6.374522 7.830229 10.137570 3.497063 38 H 3.752560 1.945066 4.033506 9.616008 1.929756 39 H 5.199207 3.495494 4.751157 11.358108 2.709281 40 H 7.576733 5.867555 5.275035 15.005668 4.724237 41 H 7.518901 5.168298 5.456332 13.820843 4.711611 42 H 6.403646 3.227065 2.154215 12.974371 3.908376 43 H 3.358867 7.255823 8.682851 7.738120 5.766215 44 H 7.142479 2.102567 2.149698 12.020992 4.873412 45 H 4.093911 8.330787 10.071930 5.636191 7.082130 46 H 2.452410 5.729204 7.918467 5.653347 4.739157 47 H 5.836999 9.733492 11.646476 3.491130 8.862298 48 H 4.845972 7.645820 9.865046 3.491060 7.149337 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486854 17 C 3.561091 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404551 5.861330 4.277681 2.217233 19 C 4.445654 4.370776 2.449864 4.851223 5.829260 20 C 4.740912 4.791952 2.440275 4.675106 6.152066 21 C 4.803878 2.523854 3.402189 5.991625 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183260 6.522172 24 C 4.924596 5.528366 6.982787 5.318047 3.578056 25 C 5.570262 3.465740 4.006573 6.469775 6.135909 26 C 6.154007 6.680763 8.288422 6.583147 4.722123 27 C 5.200802 5.764153 6.971631 5.365767 4.115869 28 C 7.344292 7.807703 9.382833 7.655804 5.970290 29 C 6.562420 7.036362 8.237097 6.632478 5.501384 30 C 7.522429 7.965423 9.363145 7.679894 6.298551 31 C 8.895586 9.288190 10.656930 8.982955 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745510 1.088790 2.860912 4.219360 3.077382 35 H 2.164019 4.187899 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615207 4.907567 40 H 5.161664 5.049980 3.426969 5.635894 6.479564 41 H 5.624140 5.704418 3.426537 5.380064 7.007162 42 H 4.969630 2.862384 3.711723 6.238510 5.568647 43 H 4.949647 5.364376 7.153399 5.830689 3.498193 44 H 6.419479 4.448488 4.798621 7.183239 6.978317 45 H 6.339666 6.867378 8.570082 6.883508 4.849147 46 H 4.547175 5.149605 6.111831 4.615933 3.709169 47 H 8.285591 8.719486 10.374908 8.627787 6.868245 48 H 7.027726 7.464123 8.476820 6.967845 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440333 4.090190 6.840849 4.147676 4.709688 22 C 6.648726 7.243266 1.373378 8.011598 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709850 1.467735 9.232579 9.085671 25 C 4.603356 4.080346 7.279772 5.198590 4.728395 26 C 9.106826 9.076650 2.508191 10.473586 10.449516 27 C 8.053823 7.461040 2.478592 9.350849 8.835714 28 C 10.293233 10.057261 3.777471 11.649735 11.440154 29 C 9.370145 8.619758 3.758572 10.646900 9.980087 30 C 10.414489 9.856387 4.267150 11.731822 11.230966 31 C 11.754092 11.065237 5.695663 13.054484 12.426879 32 H 2.755098 3.857363 4.315327 3.989273 4.830683 33 H 4.123354 4.468656 3.613358 5.446781 5.718558 34 H 2.909062 4.160998 4.714491 4.188936 5.155749 35 H 4.550464 3.809563 4.075327 5.572133 4.968425 36 H 3.361556 2.986911 5.339842 4.148429 3.837466 37 H 4.552373 4.617141 4.323422 5.521532 5.573072 38 H 3.982394 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348585 4.590960 7.110549 3.981122 5.089853 43 H 7.567558 8.279112 2.219712 8.922198 9.548594 44 H 5.484117 4.605306 7.995033 5.958818 5.139717 45 H 9.245921 9.484269 2.740925 10.618173 10.833798 46 H 7.275072 6.488349 2.666107 8.525879 7.851140 47 H 11.234541 11.094393 4.655269 12.600881 12.476670 48 H 9.697486 8.689225 4.628206 10.915648 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711895 8.835277 0.000000 24 C 7.860923 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229769 8.000720 0.000000 26 C 8.956967 3.029838 11.059243 1.403628 9.169885 27 C 7.984249 3.768231 9.670132 1.403630 7.769418 28 C 10.004165 4.411477 12.148412 2.425153 10.005281 29 C 9.140216 4.951303 10.892675 2.426029 8.734036 30 C 10.089609 5.212501 12.076070 2.799649 9.809709 31 C 11.325033 6.617338 13.335416 4.228188 10.895677 32 H 4.797984 4.233725 4.857403 5.688928 5.924691 33 H 3.247192 3.775441 6.101288 4.632156 3.889984 34 H 2.645731 4.498244 5.139479 5.982709 4.132621 35 H 6.304935 4.871677 5.719033 4.864287 6.452186 36 H 5.961836 5.803171 4.322747 6.375335 6.415582 37 H 6.876247 4.697688 5.948853 5.370255 7.496908 38 H 3.670966 5.579700 5.075817 5.536910 3.128996 39 H 4.553981 7.206640 3.374994 7.310129 4.102673 40 H 4.638237 8.531015 2.164101 9.965673 5.933371 41 H 5.519542 9.390192 2.146743 9.746185 5.203543 42 H 1.080768 6.923091 4.803477 8.248598 3.149764 43 H 7.584810 1.081203 9.808190 2.945843 8.443519 44 H 3.135220 8.478621 5.778380 8.579183 1.081219 45 H 9.135704 2.738507 11.322701 2.164575 9.573098 46 H 7.326379 4.029117 8.748948 2.148171 7.002362 47 H 10.886910 5.076503 13.148641 3.409850 10.947489 48 H 9.442708 5.892873 11.027646 3.411086 8.807754 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732458 4.912492 6.826568 6.151801 7.009416 34 H 7.025623 6.429336 8.245558 7.742253 8.564305 35 H 6.188034 4.660915 7.125909 5.841566 6.979948 36 H 7.661233 6.340435 8.715633 7.574489 8.680470 37 H 6.510340 5.573557 7.606834 6.817817 7.743600 38 H 6.875137 5.164598 7.722431 6.240703 7.449133 39 H 8.704194 6.881849 9.575603 7.946618 9.241725 40 H 11.150186 10.190972 12.375733 11.515070 12.545958 41 H 11.133133 9.364072 12.047984 10.426528 11.729433 42 H 9.279993 8.532263 10.409102 9.746160 10.623588 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751024 8.197530 10.478138 9.043676 10.156613 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324339 3.300742 0.000000 34 H 9.927284 2.577936 1.778457 0.000000 35 H 8.219184 3.061659 4.289984 4.727909 0.000000 36 H 9.955374 2.501115 4.743217 4.519873 1.775655 37 H 9.049431 2.483798 4.906071 4.855774 1.774296 38 H 8.614379 4.033245 2.566967 3.473979 3.487209 39 H 10.381477 4.310806 4.507701 4.621126 3.491358 40 H 13.895615 4.521079 6.125970 4.662369 6.452092 41 H 12.859537 5.808995 6.569866 6.159166 5.525972 42 H 11.906823 4.727135 3.640898 2.544183 6.712125 43 H 6.626588 5.172264 4.590860 5.263723 5.934400 44 H 11.148271 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842585 5.943774 7.048326 6.647930 46 H 4.597579 5.563232 4.414571 5.917210 3.817509 47 H 2.673750 8.957179 7.721313 9.091388 8.142051 48 H 2.673390 8.041716 6.638637 8.268495 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672887 2.394300 0.000000 40 H 4.960384 6.180205 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303223 42 H 6.195803 7.016222 4.496617 5.224568 4.234964 43 H 6.849166 5.674821 6.556667 8.261322 9.376366 44 H 7.091788 8.242651 3.647722 4.459273 6.724881 45 H 7.970260 6.712415 7.409655 9.223316 11.207301 46 H 5.513776 4.974131 4.243882 5.854389 9.416675 47 H 9.700538 8.515492 8.757879 10.637964 13.290574 48 H 7.821973 7.237318 6.325803 7.910761 11.840348 41 42 43 44 45 41 H 0.000000 42 H 5.989443 0.000000 43 H 10.433083 7.587728 0.000000 44 H 5.408650 4.166922 9.274817 0.000000 45 H 11.589751 9.338254 2.281049 10.236602 0.000000 46 H 8.334830 7.937000 4.777706 7.401953 4.298911 47 H 13.105119 11.247262 4.716002 11.429508 2.459395 48 H 10.352024 10.137711 6.332128 8.997098 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352972971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810403596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3019 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001261 -0.000001755 -0.000001510 2 9 0.000000845 -0.000001229 0.000001111 3 9 -0.000000703 0.000000877 0.000002718 4 8 -0.000000565 0.000000766 0.000000502 5 7 0.000000097 -0.000000541 0.000002512 6 7 0.000000136 -0.000000125 -0.000001463 7 7 -0.000000098 0.000000128 0.000002640 8 7 0.000000241 -0.000000541 0.000004260 9 7 -0.000000833 0.000001260 -0.000003440 10 6 -0.000000039 -0.000000049 0.000000666 11 6 0.000000110 -0.000000138 -0.000000645 12 6 0.000000554 -0.000000713 0.000001203 13 6 -0.000000264 0.000000270 0.000001073 14 6 -0.000000367 0.000000529 -0.000001292 15 6 0.000000497 -0.000000640 -0.000001008 16 6 0.000000189 -0.000000342 0.000001212 17 6 -0.000000752 0.000001096 0.000001622 18 6 0.000000381 -0.000000752 -0.000001956 19 6 0.000000155 -0.000000180 0.000001927 20 6 -0.000001014 0.000001334 0.000002021 21 6 0.000000787 -0.000000999 0.000003147 22 6 0.000001147 -0.000001603 -0.000001742 23 6 -0.000000512 0.000000687 0.000002240 24 6 0.000000383 -0.000000261 -0.000002220 25 6 -0.000000262 0.000000294 0.000003673 26 6 0.000000724 -0.000000766 -0.000002810 27 6 -0.000000376 0.000000656 -0.000002069 28 6 0.000000289 -0.000000342 -0.000003270 29 6 -0.000000480 0.000000987 -0.000002120 30 6 -0.000000243 0.000000563 -0.000002949 31 6 -0.000000841 0.000000832 -0.000003049 32 1 0.000000570 -0.000000741 -0.000000568 33 1 0.000000561 -0.000000801 0.000000900 34 1 0.000000952 -0.000001375 0.000001082 35 1 -0.000000749 0.000001078 -0.000001305 36 1 -0.000000568 0.000000845 -0.000000887 37 1 -0.000000224 0.000000363 -0.000002092 38 1 -0.000000601 0.000000817 0.000001322 39 1 -0.000001181 0.000001609 0.000001363 40 1 0.000000460 -0.000000691 0.000002015 41 1 -0.000001496 0.000002008 0.000002277 42 1 0.000001051 -0.000001459 0.000003040 43 1 0.000001594 -0.000002107 -0.000002244 44 1 -0.000000596 0.000000740 0.000004238 45 1 0.000001065 -0.000001468 -0.000003069 46 1 -0.000000675 0.000000958 -0.000001448 47 1 0.000000575 -0.000000754 -0.000003619 48 1 -0.000001186 0.000001677 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004260 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000045 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -3.41D-11 DEPred=-1.11D-12 R= 3.08D+01 Trust test= 3.08D+01 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.70746954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.481977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632402 2.627215 2 9 0 -3.562712 -1.019373 1.751036 3 9 0 -6.953516 -0.906451 -1.481366 4 8 0 -0.769921 0.276106 -1.203138 5 7 0 -2.139435 1.986225 0.764296 6 7 0 1.556491 -1.068169 0.257568 7 7 0 -1.855707 2.696803 -0.348969 8 7 0 -3.726986 3.486225 0.631596 9 7 0 8.614111 0.926902 -1.746284 10 6 0 -1.497958 -0.215970 -0.101474 11 6 0 -0.872975 -1.582259 0.305328 12 6 0 -1.382460 0.793792 1.068529 13 6 0 -2.971775 -0.418668 -0.466350 14 6 0 -0.802250 -2.536036 -0.888544 15 6 0 0.489477 -1.405543 0.914393 16 6 0 -3.934363 -0.804103 0.467470 17 6 0 -3.417759 -0.207636 -1.772131 18 6 0 2.656128 -0.963928 1.077845 19 6 0 -5.274467 -0.974701 0.158369 20 6 0 -4.752268 -0.367615 -2.134337 21 6 0 -3.261611 2.458912 1.325446 22 6 0 2.412123 -1.233210 2.402275 23 6 0 -5.660255 -0.748759 -1.156391 24 6 0 3.943304 -0.572075 0.491434 25 6 0 -2.836562 3.584768 -0.383159 26 6 0 5.139767 -0.644785 1.221749 27 6 0 3.983314 -0.109671 -0.833239 28 6 0 6.342741 -0.258799 0.652449 29 6 0 5.180892 0.277473 -1.414414 30 6 0 6.368252 0.205854 -0.671529 31 6 0 7.606024 0.603078 -1.263861 32 1 0 -1.530807 -2.008696 1.069484 33 1 0 -0.332044 1.063923 1.199469 34 1 0 -1.766348 0.383447 2.001112 35 1 0 -0.133949 -2.135086 -1.652016 36 1 0 -1.794051 -2.674811 -1.326885 37 1 0 -0.424305 -3.510994 -0.570027 38 1 0 -0.985776 1.225691 -1.277586 39 1 0 -2.686402 0.084240 -2.517602 40 1 0 -5.988679 -1.270756 0.917974 41 1 0 -5.088651 -0.201841 -3.152050 42 1 0 -3.687804 2.036066 2.224122 43 1 0 3.095440 -1.208835 3.239822 44 1 0 -2.900903 4.328214 -1.165580 45 1 0 5.137319 -1.016805 2.241270 46 1 0 3.057938 -0.056471 -1.396666 47 1 0 7.264296 -0.319386 1.222345 48 1 0 5.204620 0.636936 -2.438221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545434 4.266742 6.301802 0.000000 5 N 4.998360 3.468860 6.048632 2.944635 0.000000 6 N 2.562168 5.332829 8.687362 3.058255 4.821407 7 N 5.869616 4.597156 6.344558 2.787169 1.350844 8 N 7.094672 4.645486 5.845572 4.734485 2.188133 9 N 9.345171 12.817732 15.677449 9.422240 11.093419 10 C 3.815718 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105092 6.373537 2.395748 3.814270 12 C 3.593728 2.916656 6.358417 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826798 14 C 3.952744 4.109477 6.391014 2.829869 4.997078 15 C 1.749150 4.155639 7.834979 2.982945 4.293926 16 C 5.235167 1.353516 3.594958 3.737844 3.331036 17 C 6.233386 3.618374 3.615863 2.751147 3.588955 18 C 2.536709 6.255417 9.944754 4.298648 5.639073 19 C 6.554955 2.338522 2.347892 4.869204 4.354613 20 C 7.394584 4.115331 2.358433 4.140120 4.557360 21 C 5.884164 3.517137 5.730099 4.167361 1.340746 22 C 1.712500 6.014025 10.144192 5.040083 5.810716 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624103 11.079009 5.079909 6.604474 25 C 7.016502 5.126421 6.190833 3.986303 2.087577 26 C 4.702662 8.726603 12.394467 6.453877 7.753597 27 C 4.966883 8.027985 10.984953 4.783189 6.665805 28 C 6.077045 9.995167 13.481953 7.370161 8.774962 29 C 6.285575 9.388956 12.192211 5.954562 7.826480 30 C 6.759458 10.295341 13.392631 7.158285 8.809770 31 C 8.183988 11.681721 14.639200 8.382544 10.049900 32 H 2.797385 2.360490 6.093238 3.311205 4.052526 33 H 3.241249 3.883499 7.410341 2.566108 2.075254 34 H 3.293707 2.292895 6.379514 3.357321 2.058593 35 H 4.400834 4.958023 6.931462 2.533732 5.181288 36 H 4.822367 3.916916 5.456285 3.126031 5.120311 37 H 3.893446 4.630886 7.088355 3.855178 5.911134 38 H 5.145007 4.566559 6.340464 0.976652 2.465487 39 H 6.427121 4.495236 4.501501 2.331851 3.832437 40 H 6.973147 2.577305 2.611601 5.841861 5.044623 41 H 8.347288 5.199720 2.601035 4.762155 5.368731 42 H 5.781127 3.094376 5.749255 4.832971 2.128620 43 H 2.449358 6.825201 11.106870 6.073381 6.613664 44 H 7.958111 6.127097 6.627602 4.578436 3.128764 45 H 4.435178 8.713833 12.651423 6.959242 8.009419 46 H 4.893488 7.393796 10.047829 3.847150 5.987909 47 H 6.780615 10.862486 14.484505 8.413455 9.693081 48 H 7.109491 9.856944 12.293002 6.111527 8.124767 6 7 8 9 10 6 N 0.000000 7 N 5.117225 0.000000 8 N 6.985523 2.255300 0.000000 9 N 7.603008 10.709908 12.826033 0.000000 10 C 3.191365 2.945078 4.383174 10.308516 0.000000 11 C 2.483722 4.438946 5.825922 10.025458 1.556547 12 C 3.572392 2.419652 3.596792 10.386160 1.549796 13 C 4.631534 3.311426 4.126017 11.733778 1.531782 14 C 3.005307 5.365027 6.865314 10.069535 2.546801 15 C 1.297598 4.891341 6.464359 8.861669 2.529223 16 C 5.501206 4.152556 4.298472 12.859288 2.570149 17 C 5.440897 3.591819 4.417934 12.085270 2.544956 18 C 1.375835 5.982759 7.794046 6.859191 4.382541 19 C 6.832317 5.042345 4.745366 14.146957 3.860726 20 C 6.783246 4.579111 4.853212 13.434525 3.840060 21 C 6.065869 2.199277 1.324150 12.361851 3.507359 22 C 2.314976 6.420959 7.943364 7.767966 4.753133 23 C 7.360892 5.196000 4.986936 14.384483 4.326827 24 C 2.449016 6.709722 8.678871 5.391730 5.485042 25 C 6.431117 1.323528 1.353623 11.833861 4.039408 26 C 3.734805 7.910122 9.799634 4.832234 6.781902 27 C 2.828082 6.496537 8.632783 4.832434 5.530925 28 C 4.870236 8.772284 10.743604 3.509833 7.876979 29 C 4.212191 7.516785 9.686719 3.509828 6.824539 30 C 5.063536 8.598975 10.694522 2.592083 7.898111 31 C 6.457914 9.733708 11.846620 1.163544 9.214362 32 H 3.327944 4.925372 5.933726 10.930035 2.141515 33 H 2.999926 2.717628 4.208997 9.419656 2.165626 34 H 4.023481 3.298860 3.917512 11.049537 2.202772 35 H 2.764491 5.292404 7.051521 9.268939 2.819168 36 H 4.039545 5.460253 6.747611 11.021709 2.763187 37 H 3.252055 6.374521 7.830241 10.137627 3.497063 38 H 3.752547 1.945066 4.033513 9.615965 1.929756 39 H 5.199207 3.495498 4.751186 11.358108 2.709280 40 H 7.576726 5.867548 5.275049 15.005648 4.724238 41 H 7.518904 5.168300 5.456367 13.820851 4.711612 42 H 6.403611 3.227065 2.154214 12.974262 3.908387 43 H 3.358868 7.255845 8.682852 7.738111 5.766224 44 H 7.142454 2.102567 2.149698 12.020886 4.873416 45 H 4.093903 8.330825 10.071953 5.636192 7.082139 46 H 2.452420 5.729058 7.918317 5.653345 4.739109 47 H 5.836995 9.733493 11.646456 3.491131 8.862296 48 H 4.845978 7.645669 9.864878 3.491059 7.149293 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520285 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892227 3.854950 2.489409 0.000000 16 C 3.162897 3.070302 1.395405 3.827336 4.486851 17 C 3.561089 3.635196 1.395887 3.611518 4.890694 18 C 3.665199 4.404527 5.861326 4.277685 2.217232 19 C 4.445656 4.370775 2.449864 4.851238 5.829258 20 C 4.740912 4.791954 2.440275 4.675114 6.152068 21 C 4.803883 2.523855 3.402206 5.991637 5.401263 22 C 3.912913 4.504050 6.154579 4.781113 2.437224 23 C 5.074387 5.062536 2.795182 5.183273 6.522171 24 C 4.924596 5.528326 6.982779 5.318061 3.578056 25 C 5.570265 3.465741 4.006582 6.469782 6.135909 26 C 6.154003 6.680750 8.288421 6.583141 4.722120 27 C 5.200807 5.764069 6.971611 5.365812 4.115872 28 C 7.344290 7.807675 9.382829 7.655806 5.970288 29 C 6.562425 7.036275 8.237076 6.632523 5.501387 30 C 7.522430 7.965362 9.363131 7.679919 6.298551 31 C 8.895587 9.288124 10.656914 8.982982 7.708734 32 H 1.094772 2.806412 2.638819 2.154706 2.114094 33 H 2.845062 1.092469 3.455605 4.188150 2.618097 34 H 2.745505 1.088790 2.860911 4.219358 3.077368 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728879 39 H 3.746288 3.881245 2.131194 3.615205 4.907571 40 H 5.161667 5.049979 3.426969 5.635911 6.479560 41 H 5.624139 5.704421 3.426538 5.380070 7.007165 42 H 4.969638 2.862386 3.711745 6.238528 5.568639 43 H 4.949648 5.364383 7.153403 5.830682 3.498193 44 H 6.419482 4.448489 4.798628 7.183246 6.978319 45 H 6.339656 6.867394 8.570087 6.883479 4.849140 46 H 4.547185 5.149492 6.111802 4.616003 3.709175 47 H 8.285587 8.719473 10.374908 8.627779 6.868242 48 H 7.027734 7.464015 8.476793 6.967908 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620625 6.751774 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440347 4.090213 6.840817 4.147693 4.709714 22 C 6.648721 7.243273 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613962 1.388695 1.387837 24 C 7.881120 7.709851 1.467736 9.232569 9.085673 25 C 4.603360 4.080362 7.279754 5.198594 4.728412 26 C 9.106819 9.076656 2.508191 10.473580 10.449521 27 C 8.053800 7.461032 2.478593 9.350833 8.835711 28 C 10.293223 10.057264 3.777470 11.649727 11.440159 29 C 9.370121 8.619750 3.758572 10.646882 9.980085 30 C 10.414471 9.856384 4.267149 11.731808 11.230967 31 C 11.754071 11.065233 5.695661 13.054469 12.426880 32 H 2.755095 3.857355 4.315326 3.989269 4.830675 33 H 4.123354 4.468659 3.613329 5.446781 5.718561 34 H 2.909058 4.160998 4.714461 4.188933 5.155749 35 H 4.550482 3.809580 4.075326 5.572155 4.968446 36 H 3.361577 2.986910 5.339845 4.148451 3.837471 37 H 4.552380 4.617141 4.323435 5.521540 5.573074 38 H 3.982393 2.865928 4.858596 5.029569 4.178410 39 H 3.355177 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167046 8.857448 3.404513 1.084608 42 H 3.348608 4.590987 7.110513 3.981149 5.089885 43 H 7.567554 8.279121 2.219712 8.922192 9.548599 44 H 5.484120 4.605320 7.995018 5.958821 5.139732 45 H 9.245920 9.484277 2.740924 10.618170 10.833804 46 H 7.275042 6.488334 2.666108 8.525858 7.851133 47 H 11.234535 11.094399 4.655269 12.600875 12.476677 48 H 9.697456 8.689211 4.628207 10.915627 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711917 8.835275 0.000000 24 C 7.860869 2.536322 9.745507 0.000000 25 C 2.089868 7.649853 5.229779 8.000678 0.000000 26 C 8.956944 3.029840 11.059243 1.403628 9.169879 27 C 7.984140 3.768227 9.670124 1.403631 7.769309 28 C 10.004122 4.411477 12.148411 2.425152 10.005253 29 C 9.140096 4.951299 10.892667 2.426028 8.733914 30 C 10.089521 5.212498 12.076066 2.799648 9.809628 31 C 11.324933 6.617334 13.335411 4.228186 10.895582 32 H 4.797992 4.233723 4.857397 5.688929 5.924695 33 H 3.247188 3.775449 6.101289 4.632106 3.889984 34 H 2.645731 4.498237 5.139477 5.982665 4.132621 35 H 6.304948 4.871668 5.719057 4.864296 6.452197 36 H 5.961854 5.803167 4.322763 6.375345 6.415589 37 H 6.876256 4.697681 5.948860 5.370284 7.496915 38 H 3.670972 5.579721 5.075816 5.536897 3.129002 39 H 4.554004 7.206651 3.374994 7.310133 4.102693 40 H 4.638250 8.531005 2.164101 9.965660 5.933372 41 H 5.519570 9.390200 2.146743 9.746192 5.203563 42 H 1.080768 6.923078 4.803508 8.248540 3.149763 43 H 7.584808 1.081203 9.808188 2.945840 8.443534 44 H 3.135220 8.478636 5.778388 8.579143 1.081219 45 H 9.135720 2.738512 11.322701 2.164574 9.573133 46 H 7.326237 4.029112 8.748937 2.148172 7.002211 47 H 10.886887 5.076504 13.148642 3.409849 10.947484 48 H 9.442555 5.892868 11.027636 3.411086 8.807588 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717235 3.717186 2.451725 2.451520 1.428539 32 H 6.810286 6.134508 8.076436 7.512870 8.386328 33 H 5.732442 4.912387 6.826535 6.151695 7.009342 34 H 7.025603 6.429256 8.245526 7.742170 8.564244 35 H 6.188021 4.660961 7.125905 5.841612 6.979969 36 H 7.661225 6.340472 8.715633 7.574528 8.680490 37 H 6.510339 5.573633 7.606847 6.817896 7.743648 38 H 6.875146 5.164542 7.722428 6.240643 7.449100 39 H 8.704203 6.881845 9.575611 7.946614 9.241727 40 H 11.150177 10.190953 12.375722 11.515050 12.545941 41 H 11.133142 9.364076 12.047994 10.426535 11.729442 42 H 9.279963 8.532157 10.409053 9.746043 10.623499 43 H 2.927464 4.311185 4.259347 5.312263 5.292572 44 H 9.751022 8.197422 10.478114 9.043552 10.156533 45 H 1.085277 3.406938 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324259 3.300745 0.000000 34 H 9.927217 2.577937 1.778457 0.000000 35 H 8.219208 3.061658 4.289973 4.727905 0.000000 36 H 9.955397 2.501118 4.743212 4.519876 1.775655 37 H 9.049485 2.483795 4.906067 4.855770 1.774296 38 H 8.614340 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310796 4.507704 4.621125 3.491370 40 H 13.895597 4.521077 6.125969 4.662366 6.452115 41 H 12.859545 5.808986 6.569869 6.159166 5.525993 42 H 11.906722 4.727147 3.640893 2.544184 6.712141 43 H 6.626580 5.172263 4.590873 5.263720 5.934389 44 H 11.148175 6.857777 4.779967 5.184239 7.047475 45 H 4.583062 6.842576 5.943796 7.048334 6.647894 46 H 4.597578 5.563242 4.414429 5.917108 3.817590 47 H 2.673750 8.957175 7.721299 9.091369 8.142037 48 H 2.673389 8.041725 6.638505 8.268394 6.066510 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983674 4.822040 0.000000 39 H 3.134719 4.672883 2.394302 0.000000 40 H 4.960410 6.180216 6.006811 4.954213 0.000000 41 H 4.505685 6.274827 4.731283 2.501033 4.303223 42 H 6.195830 7.016235 4.496624 5.224594 4.234988 43 H 6.849162 5.674811 6.556693 8.261336 9.376355 44 H 7.091791 8.242657 3.647726 4.459293 6.724881 45 H 7.970232 6.712379 7.409685 9.223328 11.207295 46 H 5.513835 4.974241 4.243789 5.854378 9.416652 47 H 9.700529 8.515489 8.757889 10.637975 13.290565 48 H 7.822028 7.237421 6.325718 7.910752 11.840324 41 42 43 44 45 41 H 0.000000 42 H 5.989476 0.000000 43 H 10.433091 7.587715 0.000000 44 H 5.408669 4.166922 9.274837 0.000000 45 H 11.589759 9.338261 2.281065 10.236643 0.000000 46 H 8.334831 7.936867 4.777695 7.401801 4.298912 47 H 13.105131 11.247231 4.716005 11.429508 2.459397 48 H 10.352029 10.137564 6.332116 8.996925 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358283384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815714603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3035 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001369 -0.000001715 -0.000001152 2 9 0.000000930 -0.000001188 0.000000957 3 9 -0.000000598 0.000000901 0.000002725 4 8 -0.000000610 0.000000863 0.000000793 5 7 0.000000805 -0.000000556 0.000002037 6 7 0.000000203 -0.000000275 -0.000001350 7 7 -0.000000413 0.000000280 0.000002883 8 7 0.000000149 -0.000000317 0.000003910 9 7 -0.000000698 0.000001272 -0.000003471 10 6 -0.000000078 0.000000287 0.000000392 11 6 0.000000256 -0.000000489 -0.000000527 12 6 0.000000288 -0.000000768 0.000001195 13 6 -0.000000121 0.000000190 0.000001500 14 6 -0.000000383 0.000000715 -0.000001244 15 6 0.000000333 -0.000000554 -0.000001498 16 6 0.000000432 -0.000000363 0.000001416 17 6 -0.000000934 0.000001152 0.000001367 18 6 0.000000884 -0.000000516 -0.000001644 19 6 0.000000014 -0.000000201 0.000001856 20 6 -0.000000862 0.000001373 0.000001978 21 6 0.000000354 -0.000000808 0.000003254 22 6 0.000001192 -0.000001525 -0.000002358 23 6 -0.000000728 0.000000620 0.000002182 24 6 -0.000000036 -0.000000377 -0.000002207 25 6 0.000000058 -0.000000014 0.000003709 26 6 0.000000264 -0.000000779 -0.000002869 27 6 -0.000000402 0.000000432 -0.000001557 28 6 0.000000474 -0.000000356 -0.000003059 29 6 -0.000000929 0.000001020 -0.000002478 30 6 -0.000000346 0.000000425 -0.000002647 31 6 -0.000000362 0.000001002 -0.000003325 32 1 0.000000460 -0.000000754 -0.000000589 33 1 0.000000595 -0.000000880 0.000000846 34 1 0.000001000 -0.000001305 0.000001203 35 1 -0.000000761 0.000001050 -0.000001345 36 1 -0.000000623 0.000000833 -0.000000915 37 1 -0.000000188 0.000000323 -0.000002090 38 1 -0.000000609 0.000000752 0.000001279 39 1 -0.000001214 0.000001643 0.000001297 40 1 0.000000445 -0.000000701 0.000002013 41 1 -0.000001453 0.000002003 0.000002368 42 1 0.000001012 -0.000001712 0.000003298 43 1 0.000001458 -0.000002164 -0.000002242 44 1 -0.000000615 0.000000679 0.000004350 45 1 0.000001119 -0.000001381 -0.000003115 46 1 -0.000000641 0.000000938 -0.000001458 47 1 0.000000597 -0.000000703 -0.000003659 48 1 -0.000001087 0.000001648 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004350 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000086 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 5.28D-11 DEPred=-2.48D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-8.75792874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43209 0.56791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 -0.00000 0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 -0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 -0.00000 0.00000 -0.00000 2.62425 R35 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 -0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 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1.89368 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 -0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 -0.00000 0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 -0.00000 0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 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0.00000 2.10862 A73 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 -0.00000 0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 -0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D3 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D5 -2.85326 -0.00000 -0.00000 0.00000 -0.00000 -2.85326 D6 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-0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D25 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D26 0.01765 -0.00000 0.00000 0.00000 0.00000 0.01765 D27 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93695 -0.00000 -0.00001 -0.00000 -0.00001 -0.93695 D31 1.22093 -0.00000 -0.00001 -0.00000 -0.00001 1.22092 D32 -3.01216 -0.00000 -0.00001 -0.00000 -0.00001 -3.01216 D33 -3.00763 -0.00000 -0.00001 -0.00000 -0.00001 -3.00763 D34 -0.84975 -0.00000 -0.00001 -0.00000 -0.00001 -0.84975 D35 1.20035 -0.00000 -0.00001 -0.00000 -0.00001 1.20034 D36 1.16851 -0.00000 -0.00001 -0.00000 -0.00001 1.16851 D37 -2.95679 0.00000 -0.00001 -0.00000 -0.00001 -2.95680 D38 -0.90670 0.00000 -0.00001 -0.00000 -0.00001 -0.90670 D39 1.23610 -0.00000 0.00000 0.00000 0.00000 1.23610 D40 -0.84501 -0.00000 0.00000 0.00000 0.00000 -0.84501 D41 -2.95530 -0.00000 0.00000 0.00000 0.00000 -2.95530 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-0.00000 3.13664 D78 -0.00260 0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 0.00000 -0.00000 0.00292 D80 -3.13632 -0.00000 -0.00000 0.00000 -0.00000 -3.13632 D81 0.00083 -0.00000 -0.00000 0.00000 0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 -0.00000 0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 -0.00000 -0.00000 -0.00000 0.00294 D86 -3.12646 -0.00000 -0.00000 0.00000 -0.00000 -3.12646 D87 3.13054 0.00000 0.00000 -0.00000 0.00000 3.13054 D88 0.00115 0.00000 -0.00000 0.00000 0.00000 0.00115 D89 -2.96798 -0.00000 -0.00003 0.00000 -0.00002 -2.96801 D90 0.17563 -0.00000 -0.00003 0.00000 -0.00003 0.17561 D91 0.18812 -0.00000 -0.00003 0.00000 -0.00003 0.18809 D92 -2.95145 -0.00000 -0.00003 0.00000 -0.00003 -2.95148 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.017991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632370 2.627218 2 9 0 -3.562717 -1.019392 1.751026 3 9 0 -6.953506 -0.906463 -1.481392 4 8 0 -0.769919 0.276132 -1.203119 5 7 0 -2.139456 1.986225 0.764319 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855723 2.696816 -0.348935 8 7 0 -3.727025 3.486206 0.631613 9 7 0 8.614129 0.926844 -1.746307 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582248 0.305329 12 6 0 -1.382474 0.793795 1.068548 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536016 -0.888551 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804113 0.467461 17 6 0 -3.417752 -0.207619 -1.772131 18 6 0 2.656133 -0.963916 1.077845 19 6 0 -5.274464 -0.974717 0.158351 20 6 0 -4.752258 -0.367603 -2.134345 21 6 0 -3.261646 2.458893 1.325459 22 6 0 2.412125 -1.233182 2.402277 23 6 0 -5.660248 -0.748765 -1.156408 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836589 3.584769 -0.383131 26 6 0 5.139769 -0.644751 1.221757 27 6 0 3.983329 -0.109718 -0.833259 28 6 0 6.342745 -0.258780 0.652452 29 6 0 5.180909 0.277412 -1.414439 30 6 0 6.368264 0.205825 -0.671543 31 6 0 7.606039 0.603033 -1.263880 32 1 0 -1.530800 -2.008693 1.069481 33 1 0 -0.332061 1.063933 1.199495 34 1 0 -1.766364 0.383441 2.001126 35 1 0 -0.133946 -2.135056 -1.652022 36 1 0 -1.794043 -2.674795 -1.326889 37 1 0 -0.424288 -3.510972 -0.570042 38 1 0 -0.985779 1.225717 -1.277561 39 1 0 -2.686394 0.084270 -2.517596 40 1 0 -5.988679 -1.270785 0.917950 41 1 0 -5.088636 -0.201821 -3.152058 42 1 0 -3.687845 2.036032 2.224126 43 1 0 3.095440 -1.208803 3.239825 44 1 0 -2.900929 4.328221 -1.165545 45 1 0 5.137316 -1.016732 2.241292 46 1 0 3.057957 -0.056543 -1.396694 47 1 0 7.264297 -0.319340 1.222357 48 1 0 5.204643 0.636837 -2.438259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545418 4.266741 6.301802 0.000000 5 N 4.998343 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058258 4.821427 7 N 5.869594 4.597159 6.344561 2.787169 1.350844 8 N 7.094657 4.645482 5.845554 4.734479 2.188133 9 N 9.345173 12.817751 15.677450 9.422252 11.093472 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593711 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109469 6.391005 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331036 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554957 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884151 3.517132 5.730083 4.167356 1.340747 22 C 1.712500 6.014031 10.144194 5.040070 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854414 24 C 3.975696 7.624115 11.079010 5.079910 6.604501 25 C 7.016482 5.126420 6.190827 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453871 7.753606 27 C 4.966884 8.028004 10.984955 4.783204 6.665863 28 C 6.077045 9.995178 13.481953 7.370160 8.774982 29 C 6.285576 9.388976 12.192213 5.954579 7.826543 30 C 6.759459 10.295357 13.392631 7.158293 8.809814 31 C 8.183990 11.681739 14.639201 8.382554 10.049949 32 H 2.797388 2.360488 6.093242 3.311205 4.052525 33 H 3.241226 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292897 6.379516 3.357321 2.058593 35 H 4.400844 4.958015 6.931446 2.533733 5.181287 36 H 4.822374 3.916903 5.456274 3.126039 5.120310 37 H 3.893462 4.630881 7.088350 3.855179 5.911133 38 H 5.144988 4.566559 6.340465 0.976652 2.465486 39 H 6.427115 4.495236 4.501501 2.331853 3.832433 40 H 6.973151 2.577306 2.611602 5.841861 5.044624 41 H 8.347285 5.199720 2.601035 4.762156 5.368726 42 H 5.781117 3.094365 5.749233 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073366 6.613658 44 H 7.958090 6.127097 6.627597 4.578432 3.128764 45 H 4.435178 8.713837 12.651423 6.959230 8.009408 46 H 4.893489 7.393818 10.047832 3.847178 5.987987 47 H 6.780615 10.862495 14.484505 8.413450 9.693090 48 H 7.109493 9.856967 12.293003 6.111552 8.124848 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985542 2.255300 0.000000 9 N 7.603008 10.709960 12.826103 0.000000 10 C 3.191373 2.945079 4.383167 10.308532 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572412 2.419651 3.596792 10.386202 1.549796 13 C 4.631538 3.311427 4.126005 11.733789 1.531782 14 C 3.005299 5.365029 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152559 4.298461 12.859302 2.570149 17 C 5.440898 3.591818 4.417915 12.085273 2.544956 18 C 1.375836 5.982768 7.794063 6.859192 4.382545 19 C 6.832321 5.042349 4.745353 14.146967 3.860726 20 C 6.783245 4.579112 4.853192 13.434525 3.840059 21 C 6.065890 2.199277 1.324150 12.361915 3.507353 22 C 2.314976 6.420949 7.943365 7.767968 4.753128 23 C 7.360893 5.196003 4.986918 14.384487 4.326827 24 C 2.449016 6.709744 8.678903 5.391731 5.485050 25 C 6.431133 1.323528 1.353623 11.833923 4.039405 26 C 3.734807 7.910124 9.799649 4.832235 6.781904 27 C 2.828079 6.496594 8.632849 4.832435 5.530944 28 C 4.870237 8.772298 10.743632 3.509833 7.876984 29 C 4.212189 7.516848 9.686794 3.509829 6.824559 30 C 5.063536 8.599016 10.694577 2.592083 7.898124 31 C 6.457914 9.733755 11.846683 1.163544 9.214377 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999952 2.717626 4.209000 9.419706 2.165626 34 H 4.023502 3.298860 3.917513 11.049578 2.202773 35 H 2.764487 5.292403 7.051509 9.268923 2.819166 36 H 4.039540 5.460257 6.747598 11.021695 2.763188 37 H 3.252039 6.374522 7.830233 10.137593 3.497063 38 H 3.752555 1.945066 4.033508 9.615990 1.929756 39 H 5.199207 3.495497 4.751167 11.358108 2.709281 40 H 7.576730 5.867553 5.275039 15.005660 4.724238 41 H 7.518902 5.168300 5.456344 13.820846 4.711611 42 H 6.403632 3.227065 2.154215 12.974328 3.908379 43 H 3.358867 7.255831 8.682852 7.738116 5.766219 44 H 7.142469 2.102567 2.149698 12.020949 4.873413 45 H 4.093907 8.330805 10.071944 5.636192 7.082135 46 H 2.452415 5.729140 7.918402 5.653346 4.739136 47 H 5.836997 9.733495 11.646472 3.491130 8.862298 48 H 4.845975 7.645754 9.864974 3.491060 7.149318 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827328 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404541 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803879 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522172 24 C 4.924596 5.528350 6.982784 5.318053 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154005 6.680759 8.288422 6.583143 4.722122 27 C 5.200805 5.764117 6.971622 5.365787 4.115870 28 C 7.344291 7.807693 9.382832 7.655804 5.970289 29 C 6.562422 7.036325 8.237088 6.632498 5.501385 30 C 7.522430 7.965398 9.363139 7.679905 6.298551 31 C 8.895587 9.288163 10.656924 8.982966 7.708734 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188154 2.618101 34 H 2.745508 1.088790 2.860912 4.219359 3.077376 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479562 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568644 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978318 45 H 6.339661 6.867387 8.570084 6.883494 4.849144 46 H 4.547180 5.149556 6.111818 4.615964 3.709172 47 H 8.285589 8.719482 10.374908 8.627782 6.868244 48 H 7.027730 7.464077 8.476808 6.967873 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090198 6.840836 4.147681 4.709697 22 C 6.648724 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709850 1.467735 9.232575 9.085671 25 C 4.603357 4.080352 7.279765 5.198591 4.728402 26 C 9.106824 9.076653 2.508191 10.473584 10.449518 27 C 8.053813 7.461037 2.478592 9.350842 8.835712 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370135 8.619754 3.758572 10.646892 9.980086 30 C 10.414482 9.856385 4.267149 11.731816 11.230967 31 C 11.754084 11.065236 5.695662 13.054478 12.426880 32 H 2.755096 3.857359 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613346 5.446781 5.718559 34 H 2.909061 4.160998 4.714478 4.188935 5.155749 35 H 4.550471 3.809570 4.075327 5.572141 4.968433 36 H 3.361565 2.986910 5.339843 4.148438 3.837467 37 H 4.552376 4.617141 4.323428 5.521535 5.573072 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355177 1.084343 6.524453 3.870433 2.149155 40 H 2.154283 3.869951 8.651734 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590968 7.110535 3.981130 5.089863 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484118 4.605311 7.995027 5.958819 5.139723 45 H 9.245921 9.484273 2.740925 10.618172 10.833801 46 H 7.275059 6.488342 2.666108 8.525869 7.851136 47 H 11.234539 11.094396 4.655269 12.600879 12.476673 48 H 9.697473 8.689219 4.628206 10.915639 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860902 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229773 8.000703 0.000000 26 C 8.956960 3.029839 11.059243 1.403628 9.169885 27 C 7.984202 3.768229 9.670128 1.403630 7.769371 28 C 10.004150 4.411477 12.148411 2.425153 10.005272 29 C 9.140166 4.951301 10.892672 2.426028 8.733984 30 C 10.089574 5.212500 12.076068 2.799649 9.809676 31 C 11.324993 6.617336 13.335414 4.228187 10.895638 32 H 4.797986 4.233724 4.857400 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632136 3.889984 34 H 2.645731 4.498240 5.139479 5.982691 4.132621 35 H 6.304940 4.871673 5.719042 4.864291 6.452190 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697685 5.948856 5.370267 7.496910 38 H 3.670968 5.579708 5.075817 5.536905 3.128998 39 H 4.553989 7.206644 3.374994 7.310131 4.102681 40 H 4.638240 8.531010 2.164101 9.965668 5.933371 41 H 5.519552 9.390195 2.146743 9.746188 5.203551 42 H 1.080768 6.923086 4.803486 8.248575 3.149764 43 H 7.584810 1.081203 9.808189 2.945841 8.443525 44 H 3.135220 8.478627 5.778383 8.579166 1.081219 45 H 9.135715 2.738510 11.322701 2.164574 9.573117 46 H 7.326317 4.029114 8.748943 2.148171 7.002295 47 H 10.886904 5.076504 13.148642 3.409850 10.947490 48 H 9.442643 5.892870 11.027642 3.411086 8.807682 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732453 4.912447 6.826556 6.151756 7.009385 34 H 7.025616 6.429302 8.245546 7.742218 8.564280 35 H 6.188028 4.660936 7.125907 5.841586 6.979957 36 H 7.661229 6.340451 8.715632 7.574506 8.680478 37 H 6.510338 5.573590 7.606838 6.817851 7.743620 38 H 6.875142 5.164574 7.722431 6.240677 7.449119 39 H 8.704198 6.881847 9.575606 7.946616 9.241726 40 H 11.150182 10.190964 12.375729 11.515061 12.545951 41 H 11.133136 9.364073 12.047988 10.426531 11.729437 42 H 9.279984 8.532218 10.409085 9.746111 10.623553 43 H 2.927463 4.311189 4.259347 5.312268 5.292576 44 H 9.751025 8.197483 10.478130 9.043623 10.156580 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324306 3.300743 0.000000 34 H 9.927257 2.577937 1.778457 0.000000 35 H 8.219194 3.061658 4.289980 4.727908 0.000000 36 H 9.955384 2.501116 4.743215 4.519874 1.775655 37 H 9.049453 2.483797 4.906069 4.855773 1.774296 38 H 8.614363 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310802 4.507703 4.621126 3.491362 40 H 13.895608 4.521078 6.125969 4.662368 6.452101 41 H 12.859540 5.808991 6.569867 6.159167 5.525980 42 H 11.906783 4.727139 3.640897 2.544184 6.712130 43 H 6.626584 5.172264 4.590865 5.263721 5.934396 44 H 11.148232 6.857775 4.779966 5.184239 7.047468 45 H 4.583062 6.842581 5.943786 7.048331 6.647913 46 H 4.597579 5.563237 4.414509 5.917166 3.817545 47 H 2.673750 8.957177 7.721309 9.091382 8.142044 48 H 2.673390 8.041720 6.638581 8.268452 6.066472 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822041 0.000000 39 H 3.134727 4.672885 2.394301 0.000000 40 H 4.960395 6.180210 6.006812 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496619 5.224577 4.234970 43 H 6.849165 5.674818 6.556677 8.261328 9.376361 44 H 7.091788 8.242653 3.647723 4.459281 6.724881 45 H 7.970247 6.712397 7.409669 9.223321 11.207299 46 H 5.513802 4.974180 4.243841 5.854384 9.416665 47 H 9.700533 8.515489 8.757884 10.637969 13.290571 48 H 7.821998 7.237363 6.325766 7.910757 11.840338 41 42 43 44 45 41 H 0.000000 42 H 5.989454 0.000000 43 H 10.433086 7.587723 0.000000 44 H 5.408658 4.166922 9.274825 0.000000 45 H 11.589754 9.338261 2.281057 10.236623 0.000000 46 H 8.334830 7.936942 4.777701 7.401886 4.298911 47 H 13.105124 11.247254 4.716004 11.429511 2.459396 48 H 10.352026 10.137648 6.332122 8.997023 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356001273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813432036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3240 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1275 578. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001237 -0.000001756 -0.000001462 2 9 0.000000858 -0.000001208 0.000001021 3 9 -0.000000700 0.000000881 0.000002715 4 8 -0.000000582 0.000000801 0.000000606 5 7 0.000000309 -0.000000492 0.000002350 6 7 -0.000000069 -0.000000213 -0.000001340 7 7 -0.000000216 0.000000159 0.000002698 8 7 0.000000271 -0.000000464 0.000004130 9 7 -0.000000958 0.000001221 -0.000003371 10 6 -0.000000028 0.000000027 0.000000557 11 6 0.000000259 -0.000000233 -0.000000490 12 6 0.000000488 -0.000000739 0.000001204 13 6 -0.000000223 0.000000250 0.000001193 14 6 -0.000000377 0.000000588 -0.000001260 15 6 0.000000546 -0.000000579 -0.000001248 16 6 0.000000245 -0.000000371 0.000001334 17 6 -0.000000824 0.000001109 0.000001522 18 6 0.000000525 -0.000000685 -0.000001937 19 6 0.000000107 -0.000000177 0.000001874 20 6 -0.000001002 0.000001338 0.000002032 21 6 0.000000636 -0.000000978 0.000003225 22 6 0.000001170 -0.000001593 -0.000001866 23 6 -0.000000495 0.000000682 0.000002232 24 6 0.000000232 -0.000000284 -0.000002255 25 6 -0.000000182 0.000000200 0.000003703 26 6 0.000000656 -0.000000771 -0.000002800 27 6 -0.000000381 0.000000605 -0.000001967 28 6 0.000000326 -0.000000417 -0.000003037 29 6 -0.000000817 0.000000999 -0.000002294 30 6 -0.000000528 0.000000439 -0.000002728 31 6 -0.000000130 0.000001057 -0.000003399 32 1 0.000000544 -0.000000740 -0.000000607 33 1 0.000000550 -0.000000815 0.000000885 34 1 0.000000960 -0.000001346 0.000001120 35 1 -0.000000750 0.000001069 -0.000001328 36 1 -0.000000593 0.000000837 -0.000000903 37 1 -0.000000216 0.000000354 -0.000002103 38 1 -0.000000603 0.000000792 0.000001293 39 1 -0.000001182 0.000001615 0.000001347 40 1 0.000000457 -0.000000690 0.000002017 41 1 -0.000001477 0.000002005 0.000002307 42 1 0.000001047 -0.000001525 0.000003121 43 1 0.000001593 -0.000002123 -0.000002192 44 1 -0.000000599 0.000000719 0.000004272 45 1 0.000001083 -0.000001452 -0.000003079 46 1 -0.000000649 0.000000957 -0.000001439 47 1 0.000000616 -0.000000739 -0.000003638 48 1 -0.000001130 0.000001690 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004272 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000041 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.37D-11 DEPred=-3.02D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.26689985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.237552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632407 2.627215 2 9 0 -3.562712 -1.019367 1.751038 3 9 0 -6.953517 -0.906450 -1.481364 4 8 0 -0.769920 0.276101 -1.203139 5 7 0 -2.139431 1.986226 0.764292 6 7 0 1.556490 -1.068171 0.257569 7 7 0 -1.855703 2.696801 -0.348974 8 7 0 -3.726980 3.486228 0.631590 9 7 0 8.614107 0.926915 -1.746281 10 6 0 -1.497958 -0.215973 -0.101474 11 6 0 -0.872976 -1.582261 0.305330 12 6 0 -1.382457 0.793792 1.068527 13 6 0 -2.971775 -0.418669 -0.466349 14 6 0 -0.802253 -2.536040 -0.888541 15 6 0 0.489476 -1.405546 0.914394 16 6 0 -3.934363 -0.804100 0.467472 17 6 0 -3.417759 -0.207640 -1.772131 18 6 0 2.656127 -0.963931 1.077845 19 6 0 -5.274467 -0.974697 0.158371 20 6 0 -4.752268 -0.367618 -2.134336 21 6 0 -3.261606 2.458916 1.325441 22 6 0 2.412123 -1.233214 2.402276 23 6 0 -5.660256 -0.748759 -1.156389 24 6 0 3.943302 -0.572076 0.491435 25 6 0 -2.836556 3.584767 -0.383166 26 6 0 5.139767 -0.644796 1.221746 27 6 0 3.983310 -0.109658 -0.833234 28 6 0 6.342740 -0.258807 0.652446 29 6 0 5.180887 0.277489 -1.414408 30 6 0 6.368249 0.205860 -0.671528 31 6 0 7.606020 0.603088 -1.263859 32 1 0 -1.530809 -2.008696 1.069487 33 1 0 -0.332041 1.063922 1.199465 34 1 0 -1.766346 0.383450 2.001111 35 1 0 -0.133951 -2.135093 -1.652014 36 1 0 -1.794054 -2.674815 -1.326881 37 1 0 -0.424309 -3.510998 -0.570022 38 1 0 -0.985774 1.225686 -1.277590 39 1 0 -2.686402 0.084233 -2.517603 40 1 0 -5.988680 -1.270750 0.917978 41 1 0 -5.088651 -0.201847 -3.152049 42 1 0 -3.687799 2.036071 2.224119 43 1 0 3.095440 -1.208840 3.239822 44 1 0 -2.900896 4.328212 -1.165588 45 1 0 5.137321 -1.016827 2.241262 46 1 0 3.057932 -0.056451 -1.396658 47 1 0 7.264298 -0.319402 1.222339 48 1 0 5.204613 0.636962 -2.438212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545435 4.266742 6.301802 0.000000 5 N 4.998363 3.468859 6.048633 2.944634 0.000000 6 N 2.562168 5.332828 8.687361 3.058254 4.821404 7 N 5.869619 4.597155 6.344559 2.787169 1.350844 8 N 7.094676 4.645485 5.845574 4.734485 2.188133 9 N 9.345172 12.817729 15.677447 9.422236 11.093408 10 C 3.815719 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105093 6.373537 2.395749 3.814270 12 C 3.593731 2.916655 6.358417 2.409081 1.444807 13 C 4.998483 2.372098 4.137929 2.423578 2.826798 14 C 3.952742 4.109478 6.391013 2.829869 4.997078 15 C 1.749150 4.155639 7.834979 2.982945 4.293926 16 C 5.235168 1.353516 3.594958 3.737844 3.331036 17 C 6.233386 3.618374 3.615863 2.751146 3.588956 18 C 2.536709 6.255416 9.944753 4.298648 5.639071 19 C 6.554955 2.338522 2.347892 4.869204 4.354613 20 C 7.394585 4.115331 2.358433 4.140120 4.557361 21 C 5.884168 3.517136 5.730100 4.167361 1.340747 22 C 1.712500 6.014025 10.144192 5.040084 5.810716 23 C 7.506174 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624101 11.079008 5.079907 6.604468 25 C 7.016505 5.126420 6.190835 3.986303 2.087577 26 C 4.702662 8.726603 12.394466 6.453877 7.753597 27 C 4.966882 8.027981 10.984950 4.783183 6.665791 28 C 6.077045 9.995166 13.481952 7.370160 8.774959 29 C 6.285574 9.388951 12.192208 5.954556 7.826465 30 C 6.759458 10.295338 13.392629 7.158282 8.809761 31 C 8.183989 11.681718 14.639199 8.382541 10.049890 32 H 2.797385 2.360490 6.093238 3.311205 4.052526 33 H 3.241252 3.883499 7.410341 2.566108 2.075254 34 H 3.293710 2.292894 6.379515 3.357321 2.058593 35 H 4.400833 4.958024 6.931461 2.533732 5.181288 36 H 4.822366 3.916918 5.456284 3.126030 5.120311 37 H 3.893444 4.630887 7.088354 3.855178 5.911133 38 H 5.145009 4.566559 6.340464 0.976652 2.465486 39 H 6.427122 4.495236 4.501501 2.331851 3.832438 40 H 6.973148 2.577305 2.611601 5.841861 5.044623 41 H 8.347288 5.199720 2.601035 4.762155 5.368732 42 H 5.781130 3.094374 5.749255 4.832971 2.128620 43 H 2.449358 6.825201 11.106870 6.073382 6.613665 44 H 7.958114 6.127096 6.627604 4.578435 3.128764 45 H 4.435178 8.713834 12.651423 6.959243 8.009425 46 H 4.893487 7.393790 10.047825 3.847141 5.987889 47 H 6.780615 10.862487 14.484505 8.413455 9.693082 48 H 7.109491 9.856938 12.292998 6.111519 8.124747 6 7 8 9 10 6 N 0.000000 7 N 5.117222 0.000000 8 N 6.985520 2.255300 0.000000 9 N 7.603009 10.709897 12.826020 0.000000 10 C 3.191363 2.945078 4.383174 10.308513 0.000000 11 C 2.483722 4.438946 5.825922 10.025459 1.556547 12 C 3.572389 2.419652 3.596792 10.386153 1.549796 13 C 4.631532 3.311426 4.126017 11.733776 1.531782 14 C 3.005308 5.365027 6.865314 10.069539 2.546801 15 C 1.297597 4.891340 6.464359 8.861670 2.529223 16 C 5.501205 4.152556 4.298472 12.859286 2.570149 17 C 5.440896 3.591820 4.417935 12.085268 2.544956 18 C 1.375835 5.982757 7.794043 6.859192 4.382540 19 C 6.832316 5.042345 4.745367 14.146955 3.860726 20 C 6.783244 4.579112 4.853214 13.434523 3.840060 21 C 6.065866 2.199277 1.324150 12.361840 3.507359 22 C 2.314976 6.420960 7.943365 7.767966 4.753133 23 C 7.360891 5.196001 4.986937 14.384481 4.326827 24 C 2.449016 6.709717 8.678865 5.391731 5.485040 25 C 6.431113 1.323528 1.353623 11.833848 4.039408 26 C 3.734804 7.910122 9.799635 4.832235 6.781902 27 C 2.828083 6.496521 8.632767 4.832435 5.530919 28 C 4.870236 8.772282 10.743602 3.509834 7.876978 29 C 4.212192 7.516768 9.686702 3.509829 6.824534 30 C 5.063536 8.598965 10.694511 2.592084 7.898107 31 C 6.457915 9.733697 11.846608 1.163544 9.214359 32 H 3.327944 4.925372 5.933727 10.930036 2.141515 33 H 2.999923 2.717628 4.208997 9.419648 2.165626 34 H 4.023478 3.298860 3.917513 11.049530 2.202772 35 H 2.764492 5.292403 7.051520 9.268943 2.819168 36 H 4.039546 5.460252 6.747611 11.021714 2.763187 37 H 3.252057 6.374520 7.830241 10.137634 3.497063 38 H 3.752545 1.945065 4.033512 9.615959 1.929756 39 H 5.199205 3.495500 4.751188 11.358105 2.709280 40 H 7.576725 5.867548 5.275049 15.005646 4.724238 41 H 7.518903 5.168301 5.456370 13.820849 4.711612 42 H 6.403608 3.227065 2.154214 12.974252 3.908387 43 H 3.358868 7.255846 8.682854 7.738111 5.766225 44 H 7.142451 2.102567 2.149697 12.020871 4.873416 45 H 4.093902 8.330831 10.071960 5.636193 7.082140 46 H 2.452422 5.729035 7.918295 5.653346 4.739101 47 H 5.836995 9.733494 11.646458 3.491131 8.862296 48 H 4.845979 7.645646 9.864854 3.491059 7.149286 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520792 2.520285 0.000000 14 C 1.529714 3.905705 3.060774 0.000000 15 C 1.502818 2.892227 3.854950 2.489408 0.000000 16 C 3.162897 3.070301 1.395405 3.827336 4.486851 17 C 3.561089 3.635197 1.395888 3.611517 4.890694 18 C 3.665199 4.404525 5.861325 4.277686 2.217232 19 C 4.445656 4.370775 2.449864 4.851239 5.829257 20 C 4.740911 4.791954 2.440275 4.675113 6.152067 21 C 4.803883 2.523855 3.402206 5.991637 5.401263 22 C 3.912913 4.504051 6.154579 4.781113 2.437224 23 C 5.074386 5.062536 2.795182 5.183272 6.522171 24 C 4.924596 5.528322 6.982777 5.318062 3.578056 25 C 5.570265 3.465741 4.006582 6.469782 6.135909 26 C 6.154002 6.680750 8.288421 6.583139 4.722120 27 C 5.200808 5.764059 6.971607 5.365818 4.115872 28 C 7.344289 7.807673 9.382828 7.655806 5.970287 29 C 6.562425 7.036264 8.237071 6.632529 5.501387 30 C 7.522431 7.965356 9.363128 7.679922 6.298551 31 C 8.895588 9.288117 10.656912 8.982987 7.708735 32 H 1.094772 2.806412 2.638818 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188150 2.618097 34 H 2.745506 1.088790 2.860911 4.219358 3.077368 35 H 2.164018 4.187896 3.522095 1.090998 2.739954 36 H 2.169371 4.235401 2.686585 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728879 39 H 3.746287 3.881246 2.131194 3.615203 4.907570 40 H 5.161667 5.049979 3.426969 5.635911 6.479559 41 H 5.624138 5.704422 3.426538 5.380068 7.007164 42 H 4.969639 2.862386 3.711745 6.238528 5.568639 43 H 4.949648 5.364384 7.153403 5.830682 3.498194 44 H 6.419482 4.448489 4.798628 7.183245 6.978318 45 H 6.339655 6.867398 8.570087 6.883474 4.849139 46 H 4.547186 5.149476 6.111796 4.616013 3.709176 47 H 8.285586 8.719474 10.374908 8.627777 6.868242 48 H 7.027735 7.464000 8.476787 6.967917 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620624 6.751773 0.000000 19 C 1.385830 2.786141 7.983726 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440347 4.090214 6.840815 4.147693 4.709715 22 C 6.648721 7.243273 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613961 1.388695 1.387837 24 C 7.881118 7.709849 1.467736 9.232568 9.085671 25 C 4.603360 4.080364 7.279751 5.198595 4.728413 26 C 9.106819 9.076655 2.508191 10.473580 10.449520 27 C 8.053796 7.461029 2.478592 9.350829 8.835708 28 C 10.293222 10.057263 3.777470 11.649726 11.440158 29 C 9.370117 8.619746 3.758572 10.646879 9.980081 30 C 10.414468 9.856381 4.267149 11.731806 11.230965 31 C 11.754069 11.065231 5.695662 13.054467 12.426878 32 H 2.755095 3.857354 4.315326 3.989268 4.830674 33 H 4.123354 4.468659 3.613326 5.446781 5.718561 34 H 2.909059 4.160998 4.714459 4.188934 5.155750 35 H 4.550483 3.809580 4.075327 5.572155 4.968446 36 H 3.361577 2.986908 5.339845 4.148452 3.837469 37 H 4.552380 4.617140 4.323437 5.521540 5.573073 38 H 3.982393 2.865928 4.858595 5.029568 4.178410 39 H 3.355177 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651728 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348607 4.590988 7.110510 3.981149 5.089886 43 H 7.567554 8.279121 2.219712 8.922192 9.548599 44 H 5.484119 4.605322 7.995015 5.958821 5.139734 45 H 9.245921 9.484277 2.740923 10.618171 10.833804 46 H 7.275037 6.488329 2.666108 8.525853 7.851129 47 H 11.234534 11.094398 4.655269 12.600875 12.476676 48 H 9.697450 8.689207 4.628207 10.915622 10.012043 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711918 8.835275 0.000000 24 C 7.860864 2.536322 9.745505 0.000000 25 C 2.089868 7.649853 5.229780 8.000672 0.000000 26 C 8.956944 3.029840 11.059242 1.403628 9.169879 27 C 7.984125 3.768226 9.670121 1.403630 7.769293 28 C 10.004120 4.411477 12.148410 2.425153 10.005250 29 C 9.140081 4.951298 10.892664 2.426028 8.733895 30 C 10.089512 5.212498 12.076063 2.799648 9.809617 31 C 11.324923 6.617334 13.335409 4.228187 10.895569 32 H 4.797992 4.233723 4.857396 5.688929 5.924695 33 H 3.247188 3.775450 6.101290 4.632101 3.889984 34 H 2.645731 4.498237 5.139478 5.982661 4.132621 35 H 6.304948 4.871667 5.719056 4.864297 6.452196 36 H 5.961854 5.803167 4.322762 6.375346 6.415588 37 H 6.876256 4.697680 5.948859 5.370287 7.496914 38 H 3.670972 5.579722 5.075816 5.536894 3.129001 39 H 4.554005 7.206651 3.374994 7.310132 4.102694 40 H 4.638250 8.531005 2.164101 9.965659 5.933372 41 H 5.519571 9.390199 2.146743 9.746190 5.203565 42 H 1.080768 6.923078 4.803508 8.248535 3.149763 43 H 7.584809 1.081203 9.808188 2.945840 8.443535 44 H 3.135220 8.478636 5.778389 8.579137 1.081219 45 H 9.135727 2.738513 11.322701 2.164574 9.573140 46 H 7.326217 4.029111 8.748933 2.148172 7.002187 47 H 10.886888 5.076505 13.148642 3.409850 10.947485 48 H 9.442535 5.892867 11.027632 3.411086 8.807562 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810286 6.134509 8.076436 7.512871 8.386328 33 H 5.732443 4.912373 6.826533 6.151681 7.009334 34 H 7.025603 6.429246 8.245524 7.742160 8.564237 35 H 6.188019 4.660968 7.125905 5.841619 6.979972 36 H 7.661224 6.340477 8.715633 7.574533 8.680493 37 H 6.510337 5.573643 7.606848 6.817906 7.743654 38 H 6.875146 5.164532 7.722427 6.240633 7.449094 39 H 8.704202 6.881842 9.575609 7.946610 9.241725 40 H 11.150176 10.190950 12.375721 11.515046 12.545939 41 H 11.133140 9.364073 12.047993 10.426531 11.729439 42 H 9.279964 8.532144 10.409051 9.746029 10.623490 43 H 2.927465 4.311183 4.259347 5.312261 5.292571 44 H 9.751022 8.197404 10.478111 9.043532 10.156521 45 H 1.085277 3.406938 2.133534 3.878283 3.390352 46 H 3.396502 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785069 0.000000 33 H 8.324251 3.300746 0.000000 34 H 9.927211 2.577938 1.778457 0.000000 35 H 8.219213 3.061658 4.289973 4.727905 0.000000 36 H 9.955401 2.501118 4.743212 4.519876 1.775655 37 H 9.049492 2.483795 4.906067 4.855771 1.774296 38 H 8.614334 4.033244 2.566970 3.473979 3.487210 39 H 10.381476 4.310795 4.507704 4.621126 3.491369 40 H 13.895595 4.521077 6.125969 4.662366 6.452115 41 H 12.859543 5.808985 6.569869 6.159167 5.525992 42 H 11.906712 4.727147 3.640893 2.544184 6.712141 43 H 6.626579 5.172263 4.590875 5.263720 5.934389 44 H 11.148161 6.857776 4.779967 5.184239 7.047474 45 H 4.583063 6.842574 5.943802 7.048338 6.647889 46 H 4.597579 5.563244 4.414409 5.917094 3.817601 47 H 2.673750 8.957175 7.721300 9.091370 8.142034 48 H 2.673390 8.041727 6.638488 8.268381 6.066520 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983674 4.822040 0.000000 39 H 3.134716 4.672881 2.394302 0.000000 40 H 4.960411 6.180217 6.006811 4.954213 0.000000 41 H 4.505683 6.274824 4.731284 2.501032 4.303223 42 H 6.195830 7.016235 4.496624 5.224595 4.234987 43 H 6.849161 5.674811 6.556694 8.261336 9.376355 44 H 7.091790 8.242656 3.647725 4.459294 6.724881 45 H 7.970228 6.712372 7.409688 9.223328 11.207295 46 H 5.513844 4.974257 4.243774 5.854373 9.416648 47 H 9.700527 8.515487 8.757889 10.637975 13.290565 48 H 7.822037 7.237435 6.325704 7.910747 11.840320 41 42 43 44 45 41 H 0.000000 42 H 5.989478 0.000000 43 H 10.433091 7.587716 0.000000 44 H 5.408672 4.166922 9.274838 0.000000 45 H 11.589758 9.338267 2.281068 10.236650 0.000000 46 H 8.334828 7.936849 4.777693 7.401776 4.298912 47 H 13.105130 11.247233 4.716006 11.429509 2.459397 48 H 10.352026 10.137545 6.332114 8.996897 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1359963952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0817395097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2296 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001428 -0.000001723 -0.000001074 2 9 0.000000923 -0.000001212 0.000001045 3 9 -0.000000580 0.000000901 0.000002733 4 8 -0.000000572 0.000000827 0.000000768 5 7 0.000000619 -0.000000490 0.000002140 6 7 0.000000447 -0.000000174 -0.000001490 7 7 -0.000000276 0.000000258 0.000002779 8 7 0.000000143 -0.000000487 0.000004117 9 7 -0.000000638 0.000001293 -0.000003508 10 6 -0.000000137 0.000000260 0.000000406 11 6 0.000000110 -0.000000471 -0.000000715 12 6 0.000000352 -0.000000802 0.000001198 13 6 -0.000000145 0.000000207 0.000001406 14 6 -0.000000398 0.000000678 -0.000001262 15 6 0.000000279 -0.000000598 -0.000001316 16 6 0.000000369 -0.000000340 0.000001273 17 6 -0.000000846 0.000001144 0.000001457 18 6 0.000000832 -0.000000562 -0.000001634 19 6 0.000000032 -0.000000199 0.000001859 20 6 -0.000000864 0.000001374 0.000001989 21 6 0.000000332 -0.000000784 0.000003247 22 6 0.000001147 -0.000001527 -0.000002319 23 6 -0.000000757 0.000000606 0.000002241 24 6 0.000000102 -0.000000363 -0.000002164 25 6 0.000000045 0.000000036 0.000003671 26 6 0.000000181 -0.000000772 -0.000002929 27 6 -0.000000384 0.000000422 -0.000001525 28 6 0.000000439 -0.000000331 -0.000003152 29 6 -0.000000741 0.000001029 -0.000002416 30 6 -0.000000213 0.000000492 -0.000002787 31 6 -0.000000765 0.000000873 -0.000003121 32 1 0.000000481 -0.000000758 -0.000000556 33 1 0.000000624 -0.000000864 0.000000863 34 1 0.000000994 -0.000001318 0.000001192 35 1 -0.000000758 0.000001059 -0.000001332 36 1 -0.000000590 0.000000841 -0.000000889 37 1 -0.000000189 0.000000333 -0.000002084 38 1 -0.000000624 0.000000778 0.000001296 39 1 -0.000001228 0.000001635 0.000001316 40 1 0.000000452 -0.000000700 0.000002010 41 1 -0.000001468 0.000002009 0.000002332 42 1 0.000001059 -0.000001647 0.000003194 43 1 0.000001418 -0.000002163 -0.000002295 44 1 -0.000000616 0.000000724 0.000004296 45 1 0.000001131 -0.000001376 -0.000003130 46 1 -0.000000647 0.000000945 -0.000001483 47 1 0.000000601 -0.000000710 -0.000003645 48 1 -0.000001105 0.000001643 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004296 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000075 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 1.09D-11 DEPred=-1.24D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.49361353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 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0.00000 -2.96732 D47 1.20556 -0.00000 0.00000 0.00000 0.00000 1.20557 D48 -3.05740 -0.00000 0.00000 -0.00000 -0.00000 -3.05740 D49 0.07275 0.00000 0.00000 -0.00000 -0.00000 0.07274 D50 1.15534 -0.00000 0.00000 -0.00000 -0.00000 1.15534 D51 -1.99770 -0.00000 0.00000 -0.00000 -0.00000 -1.99770 D52 -0.95619 -0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.17396 -0.00000 0.00000 -0.00000 -0.00000 2.17395 D54 1.11577 -0.00000 0.00000 -0.00001 -0.00001 1.11576 D55 -0.98281 -0.00000 0.00000 -0.00001 -0.00001 -0.98282 D56 -3.07504 -0.00000 0.00000 -0.00001 -0.00001 -3.07505 D57 -1.05367 0.00000 0.00000 -0.00001 -0.00001 -1.05367 D58 3.13094 0.00000 0.00000 -0.00001 -0.00001 3.13093 D59 1.03871 0.00000 0.00000 -0.00001 -0.00001 1.03870 D60 -3.12179 -0.00000 0.00000 -0.00001 -0.00001 -3.12180 D61 1.06281 -0.00000 0.00000 -0.00001 -0.00001 1.06280 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87903 -0.00000 0.00000 -0.00004 -0.00004 1.87899 D64 -1.25156 -0.00000 0.00000 -0.00004 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0.00000 -3.14084 D83 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D85 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 -3.12645 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D87 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -2.96798 -0.00000 0.00000 -0.00006 -0.00006 -2.96803 D90 0.17564 -0.00000 0.00000 -0.00006 -0.00006 0.17558 D91 0.18813 -0.00000 0.00000 -0.00006 -0.00006 0.18807 D92 -2.95144 -0.00000 0.00000 -0.00007 -0.00007 -2.95150 D93 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00001 -0.00001 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.047598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632334 2.627222 2 9 0 -3.562720 -1.019409 1.751018 3 9 0 -6.953495 -0.906476 -1.481416 4 8 0 -0.769917 0.276160 -1.203100 5 7 0 -2.139478 1.986226 0.764343 6 7 0 1.556504 -1.068158 0.257565 7 7 0 -1.855742 2.696830 -0.348902 8 7 0 -3.727068 3.486184 0.631628 9 7 0 8.614149 0.926783 -1.746329 10 6 0 -1.497961 -0.215945 -0.101455 11 6 0 -0.872965 -1.582235 0.305328 12 6 0 -1.382488 0.793799 1.068566 13 6 0 -2.971771 -0.418654 -0.466349 14 6 0 -0.802233 -2.535993 -0.888559 15 6 0 0.489486 -1.405513 0.914392 16 6 0 -3.934363 -0.804122 0.467453 17 6 0 -3.417746 -0.207602 -1.772131 18 6 0 2.656139 -0.963902 1.077844 19 6 0 -5.274461 -0.974734 0.158335 20 6 0 -4.752248 -0.367594 -2.134353 21 6 0 -3.261683 2.458872 1.325472 22 6 0 2.412126 -1.233153 2.402279 23 6 0 -5.660240 -0.748772 -1.156424 24 6 0 3.943319 -0.572075 0.491427 25 6 0 -2.836619 3.584768 -0.383103 26 6 0 5.139772 -0.644720 1.221765 27 6 0 3.983345 -0.109763 -0.833277 28 6 0 6.342751 -0.258764 0.652455 29 6 0 5.180927 0.277351 -1.414462 30 6 0 6.368278 0.205794 -0.671556 31 6 0 7.606056 0.602986 -1.263898 32 1 0 -1.530793 -2.008689 1.069477 33 1 0 -0.332078 1.063944 1.199518 34 1 0 -1.766378 0.383437 2.001141 35 1 0 -0.133943 -2.135023 -1.652030 36 1 0 -1.794034 -2.674777 -1.326896 37 1 0 -0.424271 -3.510949 -0.570059 38 1 0 -0.985783 1.225744 -1.277536 39 1 0 -2.686387 0.084299 -2.517590 40 1 0 -5.988677 -1.270814 0.917927 41 1 0 -5.088623 -0.201805 -3.152066 42 1 0 -3.687886 2.035995 2.224130 43 1 0 3.095439 -1.208769 3.239829 44 1 0 -2.900961 4.328227 -1.165511 45 1 0 5.137314 -1.016664 2.241313 46 1 0 3.057977 -0.056611 -1.396721 47 1 0 7.264299 -0.319301 1.222369 48 1 0 5.204667 0.636741 -2.438295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686015 0.000000 4 O 4.545402 4.266739 6.301803 0.000000 5 N 4.998323 3.468860 6.048629 2.944632 0.000000 6 N 2.562168 5.332845 8.687363 3.058262 4.821449 7 N 5.869572 4.597160 6.344564 2.787169 1.350844 8 N 7.094640 4.645473 5.845533 4.734472 2.188134 9 N 9.345175 12.817771 15.677454 9.422267 11.093529 10 C 3.815697 2.887982 5.669565 1.409198 2.451674 11 C 2.840250 3.105089 6.373535 2.395747 3.814271 12 C 3.593693 2.916655 6.358416 2.409079 1.444807 13 C 4.998472 2.372097 4.137929 2.423578 2.826794 14 C 3.952763 4.109463 6.390996 2.829874 4.997077 15 C 1.749152 4.155646 7.834979 2.982934 4.293933 16 C 5.235165 1.353516 3.594958 3.737843 3.331035 17 C 6.233375 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255434 9.944756 4.298642 5.639103 19 C 6.554957 2.338523 2.347892 4.869205 4.354612 20 C 7.394578 4.115330 2.358433 4.140122 4.557354 21 C 5.884135 3.517123 5.730067 4.167350 1.340747 22 C 1.712500 6.014035 10.144194 5.040058 5.810709 23 C 7.506173 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624126 11.079011 5.079914 6.604529 25 C 7.016461 5.126417 6.190819 3.986294 2.087577 26 C 4.702662 8.726619 12.394467 6.453868 7.753618 27 C 4.966884 8.028022 10.984958 4.783222 6.665923 28 C 6.077046 9.995188 13.481954 7.370161 8.775005 29 C 6.285577 9.388995 12.192216 5.954597 7.826607 30 C 6.759460 10.295373 13.392634 7.158304 8.809861 31 C 8.183992 11.681757 14.639205 8.382568 10.050003 32 H 2.797391 2.360487 6.093244 3.311205 4.052524 33 H 3.241203 3.883499 7.410340 2.566103 2.075254 34 H 3.293679 2.292899 6.379519 3.357321 2.058593 35 H 4.400854 4.958008 6.931430 2.533733 5.181286 36 H 4.822381 3.916892 5.456263 3.126047 5.120309 37 H 3.893479 4.630878 7.088344 3.855179 5.911133 38 H 5.144969 4.566558 6.340466 0.976651 2.465485 39 H 6.427108 4.495236 4.501501 2.331855 3.832430 40 H 6.973153 2.577306 2.611602 5.841861 5.044624 41 H 8.347281 5.199720 2.601035 4.762157 5.368724 42 H 5.781104 3.094349 5.749209 4.832956 2.128620 43 H 2.449355 6.825211 11.106872 6.073352 6.613651 44 H 7.958069 6.127094 6.627590 4.578428 3.128764 45 H 4.435178 8.713839 12.651423 6.959221 8.009400 46 H 4.893490 7.393840 10.047836 3.847206 5.988065 47 H 6.780615 10.862503 14.484505 8.413448 9.693104 48 H 7.109494 9.856991 12.293008 6.111578 8.124929 6 7 8 9 10 6 N 0.000000 7 N 5.117261 0.000000 8 N 6.985563 2.255301 0.000000 9 N 7.603008 10.710018 12.826178 0.000000 10 C 3.191382 2.945080 4.383159 10.308551 0.000000 11 C 2.483722 4.438948 5.825912 10.025458 1.556548 12 C 3.572434 2.419651 3.596791 10.386245 1.549796 13 C 4.631542 3.311429 4.125990 11.733802 1.531781 14 C 3.005292 5.365030 6.865293 10.069500 2.546801 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501217 4.152561 4.298447 12.859316 2.570148 17 C 5.440899 3.591819 4.417895 12.085280 2.544956 18 C 1.375836 5.982778 7.794081 6.859193 4.382549 19 C 6.832324 5.042352 4.745336 14.146978 3.860725 20 C 6.783245 4.579113 4.853169 13.434529 3.840059 21 C 6.065912 2.199278 1.324149 12.361984 3.507346 22 C 2.314975 6.420939 7.943365 7.767970 4.753123 23 C 7.360895 5.196006 4.986897 14.384494 4.326827 24 C 2.449015 6.709769 8.678937 5.391733 5.485059 25 C 6.431152 1.323528 1.353623 11.833992 4.039400 26 C 3.734808 7.910130 9.799667 4.832235 6.781907 27 C 2.828076 6.496654 8.632917 4.832436 5.530964 28 C 4.870238 8.772316 10.743664 3.509834 7.876991 29 C 4.212187 7.516915 9.686871 3.509830 6.824579 30 C 5.063535 8.599061 10.694636 2.592084 7.898139 31 C 6.457914 9.733808 11.846753 1.163544 9.214394 32 H 3.327943 4.925373 5.933714 10.930033 2.141516 33 H 2.999979 2.717623 4.209003 9.419756 2.165625 34 H 4.023522 3.298860 3.917513 11.049620 2.202775 35 H 2.764483 5.292403 7.051497 9.268908 2.819164 36 H 4.039535 5.460260 6.747583 11.021680 2.763190 37 H 3.252024 6.374523 7.830223 10.137559 3.497063 38 H 3.752565 1.945066 4.033502 9.616020 1.929756 39 H 5.199208 3.495496 4.751149 11.358113 2.709282 40 H 7.576734 5.867556 5.275024 15.005673 4.724237 41 H 7.518900 5.168301 5.456321 13.820846 4.711611 42 H 6.403653 3.227065 2.154215 12.974397 3.908369 43 H 3.358867 7.255817 8.682850 7.738120 5.766212 44 H 7.142486 2.102567 2.149697 12.021020 4.873410 45 H 4.093911 8.330791 10.071940 5.636191 7.082132 46 H 2.452409 5.729222 7.918486 5.653348 4.739164 47 H 5.836999 9.733503 11.646494 3.491130 8.862302 48 H 4.845972 7.645843 9.865072 3.491061 7.149345 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060765 0.000000 15 C 1.502818 2.892236 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395405 3.827321 4.486854 17 C 3.561090 3.635195 1.395888 3.611511 4.890691 18 C 3.665200 4.404555 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851221 5.829260 20 C 4.740910 4.791952 2.440275 4.675102 6.152065 21 C 4.803875 2.523854 3.402180 5.991619 5.401271 22 C 3.912913 4.504045 6.154575 4.781121 2.437224 23 C 5.074385 5.062536 2.795183 5.183256 6.522171 24 C 4.924596 5.528374 6.982789 5.318045 3.578056 25 C 5.570260 3.465739 4.006568 6.469771 6.135909 26 C 6.154006 6.680770 8.288424 6.583145 4.722123 27 C 5.200802 5.764165 6.971635 5.365762 4.115868 28 C 7.344292 7.807712 9.382836 7.655801 5.970290 29 C 6.562420 7.036375 8.237101 6.632472 5.501384 30 C 7.522430 7.965435 9.363149 7.679890 6.298551 31 C 8.895587 9.288204 10.656935 8.982950 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188157 2.618106 34 H 2.745512 1.088790 2.860914 4.219361 3.077383 35 H 2.164019 4.187900 3.522077 1.090998 2.739958 36 H 2.169371 4.235402 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728871 39 H 3.746291 3.881244 2.131196 3.615205 4.907567 40 H 5.161663 5.049980 3.426969 5.635891 6.479564 41 H 5.624138 5.704419 3.426537 5.380059 7.007160 42 H 4.969625 2.862383 3.711711 6.238502 5.568647 43 H 4.949647 5.364372 7.153396 5.830691 3.498193 44 H 6.419478 4.448488 4.798617 7.183236 6.978317 45 H 6.339666 6.867382 8.570082 6.883508 4.849147 46 H 4.547175 5.149618 6.111835 4.615927 3.709168 47 H 8.285591 8.719494 10.374911 8.627785 6.868245 48 H 7.027726 7.464139 8.476826 6.967839 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751772 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440323 4.090181 6.840856 4.147666 4.709679 22 C 6.648725 7.243263 1.373377 8.011597 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709851 1.467735 9.232581 9.085671 25 C 4.603351 4.080341 7.279778 5.198585 4.728391 26 C 9.106828 9.076651 2.508191 10.473587 10.449516 27 C 8.053827 7.461043 2.478591 9.350852 8.835715 28 C 10.293236 10.057262 3.777471 11.649737 11.440155 29 C 9.370150 8.619761 3.758571 10.646903 9.980089 30 C 10.414493 9.856389 4.267150 11.731825 11.230968 31 C 11.754097 11.065241 5.695663 13.054488 12.426882 32 H 2.755098 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468655 3.613364 5.446781 5.718558 34 H 2.909064 4.161001 4.714494 4.188938 5.155752 35 H 4.550461 3.809558 4.075328 5.572129 4.968419 36 H 3.361554 2.986909 5.339842 4.148425 3.837462 37 H 4.552372 4.617139 4.323419 5.521530 5.573068 38 H 3.982394 2.865928 4.858597 5.029571 4.178411 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869952 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348571 4.590948 7.110556 3.981107 5.089840 43 H 7.567557 8.279109 2.219712 8.922197 9.548591 44 H 5.484113 4.605302 7.995038 5.958814 5.139713 45 H 9.245922 9.484269 2.740925 10.618174 10.833798 46 H 7.275076 6.488352 2.666106 8.525882 7.851142 47 H 11.234543 11.094394 4.655269 12.600883 12.476671 48 H 9.697491 8.689229 4.628206 10.915653 10.012055 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711885 8.835275 0.000000 24 C 7.860936 2.536322 9.745511 0.000000 25 C 2.089868 7.649840 5.229764 8.000732 0.000000 26 C 8.956979 3.029838 11.059244 1.403627 9.169896 27 C 7.984266 3.768230 9.670134 1.403630 7.769436 28 C 10.004181 4.411477 12.148413 2.425153 10.005297 29 C 9.140237 4.951303 10.892678 2.426029 8.734058 30 C 10.089629 5.212501 12.076073 2.799649 9.809730 31 C 11.325056 6.617338 13.335420 4.228189 10.895701 32 H 4.797980 4.233725 4.857402 5.688928 5.924689 33 H 3.247195 3.775439 6.101288 4.632166 3.889984 34 H 2.645732 4.498241 5.139482 5.982715 4.132621 35 H 6.304930 4.871679 5.719028 4.864286 6.452181 36 H 5.961828 5.803172 4.322743 6.375333 6.415578 37 H 6.876242 4.697690 5.948851 5.370249 7.496905 38 H 3.670963 5.579695 5.075818 5.536915 3.128994 39 H 4.553974 7.206638 3.374994 7.310131 4.102669 40 H 4.638227 8.531015 2.164101 9.965675 5.933366 41 H 5.519534 9.390190 2.146743 9.746185 5.203539 42 H 1.080768 6.923093 4.803462 8.248611 3.149764 43 H 7.584810 1.081203 9.808188 2.945843 8.443515 44 H 3.135220 8.478618 5.778376 8.579194 1.081218 45 H 9.135713 2.738508 11.322701 2.164574 9.573105 46 H 7.326396 4.029116 8.748951 2.148171 7.002380 47 H 10.886926 5.076504 13.148643 3.409850 10.947504 48 H 9.442732 5.892873 11.027650 3.411087 8.807779 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810289 6.134502 8.076437 7.512864 8.386326 33 H 5.732466 4.912506 6.826578 6.151816 7.009429 34 H 7.025627 6.429346 8.245565 7.742264 8.564315 35 H 6.188034 4.660911 7.125908 5.841561 6.979944 36 H 7.661231 6.340431 8.715631 7.574485 8.680466 37 H 6.510335 5.573547 7.606827 6.817806 7.743590 38 H 6.875141 5.164608 7.722438 6.240715 7.449142 39 H 8.704194 6.881852 9.575604 7.946621 9.241728 40 H 11.150187 10.190975 12.375736 11.515073 12.545962 41 H 11.133132 9.364073 12.047985 10.426530 11.729435 42 H 9.280006 8.532280 10.409119 9.746181 10.623609 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751034 8.197549 10.478153 9.043699 10.156634 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324354 3.300743 0.000000 34 H 9.927296 2.577938 1.778456 0.000000 35 H 8.219180 3.061659 4.289985 4.727911 0.000000 36 H 9.955370 2.501114 4.743218 4.519874 1.775655 37 H 9.049421 2.483799 4.906072 4.855776 1.774296 38 H 8.614390 4.033245 2.566965 3.473979 3.487209 39 H 10.381481 4.310806 4.507701 4.621128 3.491354 40 H 13.895620 4.521079 6.125970 4.662371 6.452089 41 H 12.859539 5.808994 6.569865 6.159169 5.525965 42 H 11.906846 4.727128 3.640902 2.544183 6.712117 43 H 6.626589 5.172265 4.590856 5.263718 5.934403 44 H 11.148296 6.857772 4.779965 5.184239 7.047459 45 H 4.583062 6.842585 5.943779 7.048328 6.647932 46 H 4.597579 5.563232 4.414586 5.917221 3.817503 47 H 2.673750 8.957179 7.721322 9.091394 8.142051 48 H 2.673390 8.041716 6.638655 8.268508 6.066436 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822041 0.000000 39 H 3.134733 4.672885 2.394302 0.000000 40 H 4.960380 6.180204 6.006813 4.954214 0.000000 41 H 4.505680 6.274821 4.731284 2.501031 4.303222 42 H 6.195791 7.016214 4.496613 5.224560 4.234949 43 H 6.849168 5.674824 6.556661 8.261320 9.376366 44 H 7.091784 8.242648 3.647719 4.459269 6.724877 45 H 7.970260 6.712413 7.409656 9.223316 11.207302 46 H 5.513772 4.974120 4.243894 5.854393 9.416678 47 H 9.700537 8.515486 8.757885 10.637966 13.290576 48 H 7.821968 7.237305 6.325818 7.910766 11.840353 41 42 43 44 45 41 H 0.000000 42 H 5.989431 0.000000 43 H 10.433080 7.587729 0.000000 44 H 5.408646 4.166922 9.274813 0.000000 45 H 11.589750 9.338264 2.281050 10.236609 0.000000 46 H 8.334831 7.937016 4.777705 7.401973 4.298911 47 H 13.105120 11.247280 4.716003 11.429523 2.459395 48 H 10.352027 10.137733 6.332128 8.997125 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354238630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811668817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001098 -0.000001796 -0.000001730 2 9 0.000000734 -0.000001225 0.000000950 3 9 -0.000000793 0.000000852 0.000002715 4 8 -0.000000503 0.000000673 0.000000320 5 7 0.000000288 -0.000000679 0.000002423 6 7 0.000000076 -0.000000082 -0.000001299 7 7 -0.000000169 0.000000147 0.000002628 8 7 0.000000506 -0.000000343 0.000003872 9 7 -0.000000982 0.000001233 -0.000003392 10 6 0.000000088 -0.000000221 0.000000855 11 6 0.000000178 0.000000093 -0.000000556 12 6 0.000000674 -0.000000622 0.000001215 13 6 -0.000000207 0.000000333 0.000000782 14 6 -0.000000370 0.000000366 -0.000001289 15 6 0.000000588 -0.000000667 -0.000000856 16 6 0.000000081 -0.000000481 0.000001747 17 6 -0.000000873 0.000001098 0.000001457 18 6 0.000000131 -0.000000885 -0.000002067 19 6 0.000000134 -0.000000167 0.000001872 20 6 -0.000001197 0.000001284 0.000002140 21 6 0.000000819 -0.000001099 0.000003211 22 6 0.000001246 -0.000001581 -0.000001683 23 6 -0.000000191 0.000000802 0.000002081 24 6 0.000000372 -0.000000226 -0.000002245 25 6 -0.000000624 0.000000336 0.000003996 26 6 0.000001001 -0.000000724 -0.000002818 27 6 -0.000000371 0.000000751 -0.000002321 28 6 0.000000174 -0.000000444 -0.000003064 29 6 -0.000000627 0.000000939 -0.000002061 30 6 -0.000000325 0.000000552 -0.000002962 31 6 -0.000000573 0.000000908 -0.000003146 32 1 0.000000602 -0.000000727 -0.000000573 33 1 0.000000512 -0.000000758 0.000000929 34 1 0.000000870 -0.000001451 0.000001066 35 1 -0.000000703 0.000001132 -0.000001334 36 1 -0.000000586 0.000000851 -0.000000889 37 1 -0.000000246 0.000000402 -0.000002104 38 1 -0.000000618 0.000000910 0.000001315 39 1 -0.000001115 0.000001605 0.000001422 40 1 0.000000470 -0.000000700 0.000002052 41 1 -0.000001486 0.000002011 0.000002289 42 1 0.000000972 -0.000001428 0.000003120 43 1 0.000001672 -0.000002075 -0.000002203 44 1 -0.000000562 0.000000692 0.000004260 45 1 0.000001056 -0.000001488 -0.000003021 46 1 -0.000000612 0.000000958 -0.000001448 47 1 0.000000588 -0.000000751 -0.000003606 48 1 -0.000001196 0.000001692 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004260 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000081 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 3.77D-11 DEPred=-4.05D-11 R=-9.33D-01 Trust test=-9.33D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.62915198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48587 0.51413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 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2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 -0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 -0.00000 0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 -0.00000 0.00000 2.10884 A59 2.25277 -0.00000 -0.00000 0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 -0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 -0.00000 0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 0.00000 0.00000 -0.00000 0.00000 2.07579 A66 2.00346 -0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 -0.00000 0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 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1.06280 D62 -1.02943 0.00000 0.00000 -0.00000 0.00000 -1.02943 D63 1.87899 0.00000 0.00002 0.00000 0.00002 1.87901 D64 -1.25160 0.00000 0.00002 0.00000 0.00002 -1.25158 D65 -2.23775 0.00000 0.00002 0.00000 0.00002 -2.23773 D66 0.91484 0.00000 0.00002 0.00000 0.00002 0.91486 D67 -0.15548 0.00000 0.00002 0.00000 0.00002 -0.15546 D68 2.99711 0.00000 0.00002 0.00000 0.00002 2.99713 D69 -0.00744 -0.00000 -0.00000 -0.00000 -0.00000 -0.00744 D70 3.12613 -0.00000 -0.00000 -0.00000 -0.00000 3.12613 D71 -3.13802 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D73 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D74 0.01982 0.00000 0.00000 0.00000 0.00000 0.01982 D75 0.00249 0.00000 0.00000 -0.00000 0.00000 0.00249 D76 -3.13254 0.00000 0.00000 -0.00000 0.00000 -3.13254 D77 3.13664 -0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 -0.00000 0.00000 0.00292 D80 -3.13632 0.00000 0.00000 -0.00000 0.00000 -3.13632 D81 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D82 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D85 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 -0.00000 0.00000 -3.12646 D87 3.13055 -0.00000 -0.00000 0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D89 -2.96803 0.00000 0.00003 -0.00000 0.00003 -2.96800 D90 0.17558 0.00000 0.00003 -0.00000 0.00003 0.17561 D91 0.18807 0.00000 0.00003 -0.00000 0.00003 0.18810 D92 -2.95150 0.00000 0.00003 -0.00000 0.00003 -2.95147 D93 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 -0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.362618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632374 2.627218 2 9 0 -3.562715 -1.019390 1.751028 3 9 0 -6.953507 -0.906462 -1.481387 4 8 0 -0.769919 0.276128 -1.203121 5 7 0 -2.139453 1.986226 0.764316 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855720 2.696814 -0.348941 8 7 0 -3.727019 3.486209 0.631609 9 7 0 8.614127 0.926854 -1.746303 10 6 0 -1.497960 -0.215960 -0.101466 11 6 0 -0.872971 -1.582249 0.305328 12 6 0 -1.382472 0.793794 1.068545 13 6 0 -2.971774 -0.418662 -0.466349 14 6 0 -0.802243 -2.536018 -0.888551 15 6 0 0.489480 -1.405531 0.914393 16 6 0 -3.934363 -0.804112 0.467463 17 6 0 -3.417754 -0.207621 -1.772131 18 6 0 2.656133 -0.963918 1.077845 19 6 0 -5.274464 -0.974715 0.158355 20 6 0 -4.752260 -0.367605 -2.134343 21 6 0 -3.261641 2.458896 1.325456 22 6 0 2.412124 -1.233186 2.402277 23 6 0 -5.660249 -0.748765 -1.156404 24 6 0 3.943310 -0.572075 0.491431 25 6 0 -2.836584 3.584768 -0.383136 26 6 0 5.139769 -0.644757 1.221756 27 6 0 3.983327 -0.109711 -0.833256 28 6 0 6.342745 -0.258783 0.652452 29 6 0 5.180906 0.277421 -1.414435 30 6 0 6.368262 0.205829 -0.671541 31 6 0 7.606037 0.603040 -1.263877 32 1 0 -1.530802 -2.008694 1.069481 33 1 0 -0.332058 1.063931 1.199491 34 1 0 -1.766362 0.383443 2.001125 35 1 0 -0.133947 -2.135059 -1.652023 36 1 0 -1.794045 -2.674797 -1.326889 37 1 0 -0.424291 -3.510975 -0.570041 38 1 0 -0.985779 1.225713 -1.277564 39 1 0 -2.686396 0.084266 -2.517596 40 1 0 -5.988678 -1.270782 0.917954 41 1 0 -5.088639 -0.201824 -3.152056 42 1 0 -3.687839 2.036037 2.224125 43 1 0 3.095439 -1.208808 3.239825 44 1 0 -2.900924 4.328219 -1.165552 45 1 0 5.137317 -1.016744 2.241288 46 1 0 3.057954 -0.056532 -1.396690 47 1 0 7.264297 -0.319348 1.222356 48 1 0 5.204639 0.636852 -2.438253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545420 4.266741 6.301802 0.000000 5 N 4.998345 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332835 8.687363 3.058258 4.821424 7 N 5.869597 4.597159 6.344562 2.787168 1.350844 8 N 7.094659 4.645483 5.845557 4.734479 2.188133 9 N 9.345173 12.817748 15.677451 9.422251 11.093464 10 C 3.815709 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593713 2.916656 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391006 2.829871 4.997077 15 C 1.749151 4.155641 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255423 9.944755 4.298645 5.639085 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517134 5.730085 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040072 5.810712 23 C 7.506173 3.595282 1.342758 4.996791 4.854415 24 C 3.975696 7.624112 11.079009 5.079910 6.604496 25 C 7.016484 5.126421 6.190828 3.986298 2.087577 26 C 4.702662 8.726609 12.394466 6.453872 7.753604 27 C 4.966883 8.028000 10.984955 4.783202 6.665854 28 C 6.077045 9.995175 13.481953 7.370161 8.774978 29 C 6.285576 9.388972 12.192213 5.954576 7.826533 30 C 6.759459 10.295354 13.392632 7.158292 8.809807 31 C 8.183990 11.681736 14.639202 8.382554 10.049942 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241229 3.883499 7.410340 2.566106 2.075254 34 H 3.293696 2.292896 6.379516 3.357321 2.058593 35 H 4.400843 4.958016 6.931448 2.533732 5.181286 36 H 4.822373 3.916905 5.456275 3.126038 5.120310 37 H 3.893460 4.630882 7.088350 3.855178 5.911133 38 H 5.144991 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781119 3.094367 5.749235 4.832965 2.128620 43 H 2.449357 6.825204 11.106871 6.073368 6.613658 44 H 7.958093 6.127098 6.627599 4.578431 3.128764 45 H 4.435178 8.713835 12.651423 6.959232 8.009410 46 H 4.893489 7.393814 10.047831 3.847174 5.987974 47 H 6.780615 10.862493 14.484505 8.413451 9.693089 48 H 7.109492 9.856963 12.293004 6.111548 8.124835 6 7 8 9 10 6 N 0.000000 7 N 5.117239 0.000000 8 N 6.985539 2.255300 0.000000 9 N 7.603009 10.709952 12.826092 0.000000 10 C 3.191372 2.945079 4.383167 10.308531 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572410 2.419651 3.596792 10.386196 1.549796 13 C 4.631537 3.311427 4.126006 11.733788 1.531782 14 C 3.005301 5.365028 6.865305 10.069521 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501210 4.152559 4.298463 12.859300 2.570149 17 C 5.440898 3.591818 4.417916 12.085274 2.544956 18 C 1.375836 5.982766 7.794060 6.859192 4.382544 19 C 6.832320 5.042349 4.745356 14.146966 3.860726 20 C 6.783245 4.579112 4.853194 13.434526 3.840059 21 C 6.065887 2.199277 1.324150 12.361906 3.507354 22 C 2.314976 6.420949 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986920 14.384488 4.326827 24 C 2.449015 6.709740 8.678898 5.391732 5.485049 25 C 6.431130 1.323528 1.353623 11.833914 4.039404 26 C 3.734806 7.910123 9.799647 4.832235 6.781904 27 C 2.828080 6.496585 8.632838 4.832435 5.530941 28 C 4.870237 8.772295 10.743628 3.509834 7.876983 29 C 4.212189 7.516838 9.686782 3.509829 6.824556 30 C 5.063536 8.599009 10.694568 2.592084 7.898122 31 C 6.457914 9.733748 11.846674 1.163544 9.214375 32 H 3.327944 4.925372 5.933722 10.930034 2.141516 33 H 2.999948 2.717626 4.209000 9.419698 2.165626 34 H 4.023499 3.298860 3.917513 11.049572 2.202773 35 H 2.764488 5.292402 7.051510 9.268927 2.819166 36 H 4.039541 5.460256 6.747599 11.021698 2.763188 37 H 3.252041 6.374521 7.830233 10.137599 3.497063 38 H 3.752555 1.945065 4.033507 9.615988 1.929756 39 H 5.199208 3.495496 4.751168 11.358110 2.709281 40 H 7.576729 5.867553 5.275041 15.005658 4.724238 41 H 7.518903 5.168300 5.456346 13.820848 4.711611 42 H 6.403629 3.227065 2.154215 12.974318 3.908380 43 H 3.358867 7.255832 8.682851 7.738116 5.766219 44 H 7.142466 2.102567 2.149697 12.020939 4.873413 45 H 4.093907 8.330808 10.071946 5.636192 7.082135 46 H 2.452415 5.729126 7.918388 5.653347 4.739132 47 H 5.836997 9.733495 11.646470 3.491131 8.862298 48 H 4.845975 7.645740 9.864958 3.491060 7.149314 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404539 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528346 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154004 6.680758 8.288422 6.583143 4.722121 27 C 5.200805 5.764110 6.971621 5.365791 4.115870 28 C 7.344291 7.807690 9.382831 7.655804 5.970288 29 C 6.562422 7.036317 8.237086 6.632501 5.501385 30 C 7.522430 7.965393 9.363138 7.679907 6.298551 31 C 8.895587 9.288157 10.656923 8.982969 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187897 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728876 39 H 3.746290 3.881244 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238517 5.568643 43 H 4.949647 5.364378 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339661 6.867388 8.570084 6.883492 4.849143 46 H 4.547181 5.149546 6.111816 4.615970 3.709172 47 H 8.285589 8.719481 10.374908 8.627782 6.868244 48 H 7.027731 7.464067 8.476806 6.967878 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090199 6.840834 4.147683 4.709699 22 C 6.648722 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603358 4.080353 7.279762 5.198592 4.728403 26 C 9.106822 9.076653 2.508191 10.473583 10.449519 27 C 8.053811 7.461036 2.478592 9.350840 8.835712 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370133 8.619754 3.758571 10.646891 9.980086 30 C 10.414480 9.856386 4.267149 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054477 12.426881 32 H 2.755095 3.857358 4.315327 3.989270 4.830678 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909060 4.160998 4.714476 4.188935 5.155749 35 H 4.550472 3.809571 4.075327 5.572143 4.968434 36 H 3.361566 2.986910 5.339844 4.148439 3.837467 37 H 4.552376 4.617141 4.323429 5.521535 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084344 6.524454 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590970 7.110531 3.981132 5.089865 43 H 7.567555 8.279116 2.219712 8.922193 9.548596 44 H 5.484118 4.605312 7.995025 5.958820 5.139724 45 H 9.245920 9.484273 2.740924 10.618171 10.833801 46 H 7.275056 6.488342 2.666107 8.525868 7.851136 47 H 11.234538 11.094397 4.655269 12.600878 12.476674 48 H 9.697470 8.689218 4.628206 10.915637 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860897 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229774 8.000699 0.000000 26 C 8.956958 3.029839 11.059243 1.403627 9.169883 27 C 7.984193 3.768228 9.670128 1.403630 7.769361 28 C 10.004146 4.411477 12.148411 2.425153 10.005269 29 C 9.140155 4.951300 10.892671 2.426028 8.733972 30 C 10.089566 5.212499 12.076068 2.799649 9.809668 31 C 11.324984 6.617336 13.335414 4.228188 10.895629 32 H 4.797988 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775444 6.101289 4.632131 3.889984 34 H 2.645731 4.498239 5.139479 5.982687 4.132621 35 H 6.304940 4.871673 5.719044 4.864292 6.452189 36 H 5.961844 5.803169 4.322754 6.375340 6.415584 37 H 6.876251 4.697685 5.948856 5.370269 7.496910 38 H 3.670968 5.579710 5.075817 5.536904 3.128997 39 H 4.553990 7.206645 3.374994 7.310132 4.102681 40 H 4.638242 8.531009 2.164101 9.965666 5.933372 41 H 5.519553 9.390195 2.146743 9.746188 5.203552 42 H 1.080768 6.923085 4.803488 8.248570 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443525 44 H 3.135220 8.478627 5.778384 8.579162 1.081218 45 H 9.135716 2.738510 11.322701 2.164574 9.573119 46 H 7.326304 4.029114 8.748942 2.148171 7.002281 47 H 10.886902 5.076504 13.148642 3.409850 10.947489 48 H 9.442629 5.892870 11.027641 3.411086 8.807666 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732451 4.912437 6.826552 6.151746 7.009379 34 H 7.025614 6.429295 8.245543 7.742210 8.564274 35 H 6.188028 4.660940 7.125907 5.841590 6.979959 36 H 7.661228 6.340454 8.715632 7.574510 8.680480 37 H 6.510338 5.573596 7.606839 6.817857 7.743624 38 H 6.875143 5.164570 7.722431 6.240673 7.449117 39 H 8.704199 6.881848 9.575608 7.946617 9.241728 40 H 11.150181 10.190962 12.375727 11.515059 12.545950 41 H 11.133137 9.364074 12.047990 10.426532 11.729438 42 H 9.279981 8.532209 10.409080 9.746101 10.623545 43 H 2.927463 4.311188 4.259347 5.312267 5.292575 44 H 9.751024 8.197473 10.478127 9.043611 10.156572 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324299 3.300744 0.000000 34 H 9.927251 2.577938 1.778457 0.000000 35 H 8.219197 3.061658 4.289978 4.727908 0.000000 36 H 9.955387 2.501116 4.743215 4.519875 1.775655 37 H 9.049458 2.483797 4.906069 4.855773 1.774296 38 H 8.614360 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310801 4.507703 4.621126 3.491363 40 H 13.895606 4.521077 6.125969 4.662368 6.452103 41 H 12.859542 5.808990 6.569867 6.159167 5.525981 42 H 11.906774 4.727140 3.640897 2.544184 6.712131 43 H 6.626584 5.172264 4.590865 5.263720 5.934396 44 H 11.148222 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842580 5.943788 7.048331 6.647911 46 H 4.597579 5.563238 4.414496 5.917157 3.817552 47 H 2.673750 8.957177 7.721308 9.091380 8.142044 48 H 2.673390 8.041721 6.638569 8.268443 6.066479 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672885 2.394301 0.000000 40 H 4.960396 6.180211 6.006812 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195814 7.016227 4.496619 5.224578 4.234973 43 H 6.849164 5.674817 6.556679 8.261329 9.376359 44 H 7.091788 8.242652 3.647722 4.459281 6.724882 45 H 7.970245 6.712394 7.409672 9.223323 11.207297 46 H 5.513808 4.974189 4.243833 5.854384 9.416663 47 H 9.700533 8.515489 8.757886 10.637971 13.290569 48 H 7.822003 7.237371 6.325759 7.910758 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433086 7.587722 0.000000 44 H 5.408659 4.166922 9.274825 0.000000 45 H 11.589755 9.338262 2.281059 10.236626 0.000000 46 H 8.334831 7.936930 4.777699 7.401872 4.298911 47 H 13.105126 11.247251 4.716004 11.429510 2.459396 48 H 10.352028 10.137635 6.332121 8.997006 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356890536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814321317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3163 2863. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3342 2802. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000001730 -0.000001422 2 9 0.000000842 -0.000001223 0.000001040 3 9 -0.000000690 0.000000877 0.000002713 4 8 -0.000000555 0.000000745 0.000000573 5 7 0.000000243 -0.000000512 0.000002433 6 7 0.000000112 -0.000000180 -0.000001456 7 7 -0.000000121 0.000000201 0.000002664 8 7 0.000000250 -0.000000583 0.000004180 9 7 -0.000000833 0.000001234 -0.000003438 10 6 -0.000000064 0.000000016 0.000000607 11 6 0.000000163 -0.000000236 -0.000000646 12 6 0.000000539 -0.000000762 0.000001223 13 6 -0.000000243 0.000000251 0.000001144 14 6 -0.000000380 0.000000571 -0.000001273 15 6 0.000000433 -0.000000616 -0.000001114 16 6 0.000000253 -0.000000355 0.000001295 17 6 -0.000000772 0.000001116 0.000001572 18 6 0.000000562 -0.000000685 -0.000001873 19 6 0.000000124 -0.000000190 0.000001892 20 6 -0.000000991 0.000001348 0.000002014 21 6 0.000000603 -0.000000933 0.000003200 22 6 0.000001131 -0.000001593 -0.000001871 23 6 -0.000000552 0.000000667 0.000002258 24 6 0.000000294 -0.000000281 -0.000002209 25 6 -0.000000205 0.000000247 0.000003712 26 6 0.000000575 -0.000000750 -0.000002829 27 6 -0.000000378 0.000000580 -0.000001941 28 6 0.000000310 -0.000000354 -0.000003157 29 6 -0.000000622 0.000000979 -0.000002237 30 6 -0.000000287 0.000000523 -0.000002888 31 6 -0.000000637 0.000000915 -0.000003148 32 1 0.000000560 -0.000000740 -0.000000575 33 1 0.000000560 -0.000000805 0.000000894 34 1 0.000000958 -0.000001350 0.000001094 35 1 -0.000000753 0.000001074 -0.000001313 36 1 -0.000000571 0.000000844 -0.000000888 37 1 -0.000000219 0.000000362 -0.000002100 38 1 -0.000000609 0.000000838 0.000001305 39 1 -0.000001188 0.000001622 0.000001356 40 1 0.000000462 -0.000000701 0.000002017 41 1 -0.000001490 0.000002015 0.000002285 42 1 0.000001059 -0.000001508 0.000003068 43 1 0.000001566 -0.000002121 -0.000002235 44 1 -0.000000598 0.000000739 0.000004249 45 1 0.000001087 -0.000001425 -0.000003074 46 1 -0.000000660 0.000000943 -0.000001472 47 1 0.000000598 -0.000000728 -0.000003611 48 1 -0.000001158 0.000001651 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000023 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -6.18D-11 DEPred=-3.36D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.11968333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 -0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.774158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632343 2.627221 2 9 0 -3.562720 -1.019408 1.751019 3 9 0 -6.953497 -0.906473 -1.481412 4 8 0 -0.769918 0.276154 -1.203104 5 7 0 -2.139474 1.986226 0.764339 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855739 2.696827 -0.348908 8 7 0 -3.727058 3.486190 0.631628 9 7 0 8.614145 0.926794 -1.746325 10 6 0 -1.497961 -0.215948 -0.101457 11 6 0 -0.872966 -1.582238 0.305328 12 6 0 -1.382486 0.793798 1.068563 13 6 0 -2.971772 -0.418656 -0.466350 14 6 0 -0.802234 -2.535997 -0.888558 15 6 0 0.489485 -1.405517 0.914392 16 6 0 -3.934363 -0.804121 0.467454 17 6 0 -3.417747 -0.207605 -1.772132 18 6 0 2.656138 -0.963905 1.077844 19 6 0 -5.274462 -0.974731 0.158337 20 6 0 -4.752250 -0.367594 -2.134352 21 6 0 -3.261675 2.458877 1.325471 22 6 0 2.412126 -1.233160 2.402279 23 6 0 -5.660242 -0.748770 -1.156422 24 6 0 3.943317 -0.572075 0.491428 25 6 0 -2.836613 3.584769 -0.383106 26 6 0 5.139771 -0.644722 1.221765 27 6 0 3.983342 -0.109758 -0.833275 28 6 0 6.342749 -0.258763 0.652455 29 6 0 5.180924 0.277359 -1.414460 30 6 0 6.368275 0.205800 -0.671554 31 6 0 7.606053 0.602995 -1.263895 32 1 0 -1.530795 -2.008690 1.069478 33 1 0 -0.332075 1.063941 1.199515 34 1 0 -1.766377 0.383436 2.001138 35 1 0 -0.133943 -2.135029 -1.652029 36 1 0 -1.794036 -2.674781 -1.326895 37 1 0 -0.424274 -3.510953 -0.570056 38 1 0 -0.985782 1.225738 -1.277541 39 1 0 -2.686388 0.084295 -2.517591 40 1 0 -5.988677 -1.270810 0.917930 41 1 0 -5.088626 -0.201806 -3.152065 42 1 0 -3.687877 2.036004 2.224132 43 1 0 3.095439 -1.208778 3.239828 44 1 0 -2.900954 4.328227 -1.165516 45 1 0 5.137313 -1.016668 2.241312 46 1 0 3.057974 -0.056605 -1.396719 47 1 0 7.264297 -0.319301 1.222369 48 1 0 5.204664 0.636752 -2.438291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545406 4.266740 6.301803 0.000000 5 N 4.998328 3.468862 6.048630 2.944632 0.000000 6 N 2.562168 5.332843 8.687363 3.058261 4.821444 7 N 5.869577 4.597160 6.344563 2.787169 1.350844 8 N 7.094644 4.645477 5.845540 4.734475 2.188133 9 N 9.345175 12.817768 15.677453 9.422263 11.093519 10 C 3.815700 2.887983 5.669565 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593697 2.916656 6.358416 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826795 14 C 3.952760 4.109463 6.390998 2.829873 4.997077 15 C 1.749151 4.155645 7.834979 2.982935 4.293932 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233377 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255433 9.944756 4.298642 5.639100 19 C 6.554957 2.338523 2.347892 4.869205 4.354612 20 C 7.394580 4.115330 2.358433 4.140122 4.557354 21 C 5.884139 3.517128 5.730072 4.167352 1.340747 22 C 1.712500 6.014035 10.144194 5.040061 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624125 11.079011 5.079913 6.604524 25 C 7.016466 5.126419 6.190821 3.986296 2.087577 26 C 4.702662 8.726617 12.394467 6.453868 7.753614 27 C 4.966885 8.028020 10.984958 4.783219 6.665914 28 C 6.077046 9.995186 13.481954 7.370160 8.774999 29 C 6.285577 9.388992 12.192216 5.954594 7.826597 30 C 6.759460 10.295371 13.392633 7.158302 8.809852 31 C 8.183992 11.681754 14.639204 8.382565 10.049993 32 H 2.797390 2.360487 6.093244 3.311205 4.052524 33 H 3.241208 3.883500 7.410340 2.566104 2.075254 34 H 3.293684 2.292899 6.379517 3.357321 2.058593 35 H 4.400852 4.958009 6.931434 2.533733 5.181286 36 H 4.822379 3.916893 5.456265 3.126045 5.120309 37 H 3.893475 4.630878 7.088346 3.855179 5.911133 38 H 5.144974 4.566559 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832430 40 H 6.973153 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368724 42 H 5.781108 3.094357 5.749218 4.832960 2.128620 43 H 2.449356 6.825211 11.106873 6.073356 6.613653 44 H 7.958074 6.127096 6.627592 4.578430 3.128764 45 H 4.435178 8.713838 12.651423 6.959222 8.009398 46 H 4.893490 7.393837 10.047836 3.847203 5.988054 47 H 6.780615 10.862501 14.484505 8.413447 9.693098 48 H 7.109494 9.856988 12.293007 6.111574 8.124917 6 7 8 9 10 6 N 0.000000 7 N 5.117257 0.000000 8 N 6.985558 2.255301 0.000000 9 N 7.603008 10.710007 12.826163 0.000000 10 C 3.191380 2.945080 4.383162 10.308547 0.000000 11 C 2.483722 4.438948 5.825914 10.025457 1.556547 12 C 3.572429 2.419651 3.596791 10.386237 1.549796 13 C 4.631541 3.311428 4.125995 11.733799 1.531782 14 C 3.005293 5.365030 6.865297 10.069503 2.546800 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298453 12.859313 2.570148 17 C 5.440899 3.591818 4.417901 12.085278 2.544956 18 C 1.375836 5.982776 7.794077 6.859193 4.382548 19 C 6.832323 5.042351 4.745343 14.146976 3.860725 20 C 6.783245 4.579112 4.853176 13.434527 3.840059 21 C 6.065907 2.199278 1.324149 12.361970 3.507349 22 C 2.314976 6.420942 7.943365 7.767970 4.753125 23 C 7.360894 5.196004 4.986904 14.384492 4.326827 24 C 2.449015 6.709764 8.678930 5.391732 5.485057 25 C 6.431148 1.323528 1.353623 11.833979 4.039402 26 C 3.734808 7.910127 9.799660 4.832235 6.781906 27 C 2.828077 6.496645 8.632906 4.832435 5.530961 28 C 4.870238 8.772311 10.743655 3.509834 7.876989 29 C 4.212187 7.516905 9.686858 3.509830 6.824576 30 C 5.063535 8.599053 10.694624 2.592084 7.898136 31 C 6.457914 9.733798 11.846739 1.163544 9.214391 32 H 3.327943 4.925373 5.933717 10.930033 2.141516 33 H 2.999973 2.717624 4.209002 9.419747 2.165625 34 H 4.023518 3.298860 3.917513 11.049613 2.202774 35 H 2.764483 5.292403 7.051501 9.268910 2.819165 36 H 4.039536 5.460259 6.747588 11.021682 2.763189 37 H 3.252027 6.374522 7.830226 10.137565 3.497063 38 H 3.752563 1.945067 4.033505 9.616014 1.929756 39 H 5.199207 3.495495 4.751154 11.358111 2.709282 40 H 7.576733 5.867555 5.275030 15.005670 4.724237 41 H 7.518901 5.168299 5.456327 13.820845 4.711611 42 H 6.403649 3.227065 2.154215 12.974383 3.908373 43 H 3.358867 7.255821 8.682851 7.738120 5.766214 44 H 7.142483 2.102567 2.149698 12.021006 4.873411 45 H 4.093911 8.330790 10.071936 5.636191 7.082132 46 H 2.452410 5.729212 7.918475 5.653347 4.739160 47 H 5.836999 9.733498 11.646485 3.491130 8.862300 48 H 4.845972 7.645830 9.865057 3.491061 7.149341 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486854 17 C 3.561090 3.635194 1.395888 3.611512 4.890691 18 C 3.665200 4.404553 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851222 5.829260 20 C 4.740911 4.791952 2.440275 4.675104 6.152065 21 C 4.803876 2.523854 3.402185 5.991622 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074385 5.062536 2.795182 5.183258 6.522172 24 C 4.924596 5.528370 6.982788 5.318046 3.578056 25 C 5.570261 3.465740 4.006571 6.469773 6.135909 26 C 6.154007 6.680767 8.288423 6.583146 4.722123 27 C 5.200802 5.764158 6.971633 5.365765 4.115869 28 C 7.344292 7.807707 9.382835 7.655802 5.970290 29 C 6.562420 7.036367 8.237099 6.632476 5.501384 30 C 7.522430 7.965428 9.363147 7.679892 6.298551 31 C 8.895586 9.288196 10.656933 8.982953 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745511 1.088790 2.860913 4.219361 3.077382 35 H 2.164019 4.187899 3.522079 1.090998 2.739958 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746291 3.881244 2.131195 3.615206 4.907567 40 H 5.161664 5.049980 3.426969 5.635893 6.479564 41 H 5.624139 5.704419 3.426537 5.380062 7.007161 42 H 4.969628 2.862384 3.711718 6.238506 5.568647 43 H 4.949647 5.364375 7.153398 5.830690 3.498193 44 H 6.419479 4.448488 4.798619 7.183238 6.978317 45 H 6.339666 6.867380 8.570082 6.883507 4.849147 46 H 4.547175 5.149610 6.111833 4.615931 3.709169 47 H 8.285591 8.719490 10.374910 8.627786 6.868246 48 H 7.027727 7.464130 8.476823 6.967843 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440329 4.090187 6.840852 4.147671 4.709685 22 C 6.648725 7.243265 1.373378 8.011597 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709851 1.467735 9.232580 9.085671 25 C 4.603354 4.080344 7.279775 5.198587 4.728393 26 C 9.106827 9.076651 2.508191 10.473587 10.449516 27 C 8.053825 7.461042 2.478592 9.350851 8.835715 28 C 10.293235 10.057262 3.777471 11.649736 11.440155 29 C 9.370147 8.619760 3.758572 10.646902 9.980088 30 C 10.414491 9.856388 4.267150 11.731824 11.230968 31 C 11.754095 11.065240 5.695663 13.054486 12.426881 32 H 2.755098 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468655 3.613361 5.446781 5.718558 34 H 2.909063 4.160999 4.714492 4.188937 5.155750 35 H 4.550463 3.809561 4.075327 5.572131 4.968422 36 H 3.361555 2.986910 5.339842 4.148427 3.837464 37 H 4.552372 4.617140 4.323421 5.521531 5.573070 38 H 3.982394 2.865928 4.858596 5.029571 4.178410 39 H 3.355178 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348579 4.590955 7.110552 3.981116 5.089848 43 H 7.567558 8.279111 2.219712 8.922197 9.548593 44 H 5.484115 4.605304 7.995036 5.958816 5.139716 45 H 9.245921 9.484269 2.740926 10.618173 10.833799 46 H 7.275074 6.488351 2.666107 8.525880 7.851141 47 H 11.234542 11.094394 4.655270 12.600882 12.476671 48 H 9.697488 8.689227 4.628206 10.915650 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711891 8.835276 0.000000 24 C 7.860929 2.536322 9.745511 0.000000 25 C 2.089868 7.649841 5.229767 8.000726 0.000000 26 C 8.956973 3.029838 11.059243 1.403627 9.169891 27 C 7.984256 3.768231 9.670133 1.403630 7.769426 28 C 10.004173 4.411477 12.148413 2.425153 10.005289 29 C 9.140225 4.951303 10.892677 2.426029 8.734046 30 C 10.089618 5.212501 12.076072 2.799649 9.809719 31 C 11.325043 6.617338 13.335418 4.228188 10.895689 32 H 4.797982 4.233725 4.857403 5.688928 5.924690 33 H 3.247193 3.775441 6.101288 4.632161 3.889984 34 H 2.645731 4.498242 5.139480 5.982711 4.132621 35 H 6.304933 4.871678 5.719031 4.864287 6.452184 36 H 5.961833 5.803171 4.322745 6.375334 6.415580 37 H 6.876245 4.697689 5.948852 5.370252 7.496907 38 H 3.670965 5.579698 5.075818 5.536913 3.128996 39 H 4.553979 7.206639 3.374994 7.310130 4.102671 40 H 4.638232 8.531014 2.164101 9.965674 5.933368 41 H 5.519539 9.390191 2.146743 9.746185 5.203541 42 H 1.080768 6.923092 4.803471 8.248603 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478620 5.778378 8.579188 1.081219 45 H 9.135709 2.738508 11.322701 2.164575 9.573103 46 H 7.326386 4.029117 8.748950 2.148171 7.002369 47 H 10.886918 5.076503 13.148642 3.409850 10.947497 48 H 9.442718 5.892873 11.027648 3.411086 8.807765 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134502 8.076438 7.512865 8.386326 33 H 5.732462 4.912498 6.826573 6.151807 7.009422 34 H 7.025625 6.429340 8.245562 7.742257 8.564309 35 H 6.188034 4.660914 7.125908 5.841564 6.979946 36 H 7.661232 6.340433 8.715632 7.574487 8.680468 37 H 6.510338 5.573553 7.606831 6.817813 7.743596 38 H 6.875140 5.164603 7.722435 6.240709 7.449138 39 H 8.704194 6.881851 9.575604 7.946620 9.241728 40 H 11.150187 10.190974 12.375734 11.515072 12.545960 41 H 11.133133 9.364073 12.047985 10.426530 11.729435 42 H 9.279999 8.532270 10.409110 9.746169 10.623597 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751030 8.197539 10.478146 9.043687 10.156624 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324345 3.300742 0.000000 34 H 9.927289 2.577937 1.778456 0.000000 35 H 8.219182 3.061659 4.289984 4.727910 0.000000 36 H 9.955372 2.501115 4.743218 4.519874 1.775655 37 H 9.049427 2.483798 4.906072 4.855775 1.774296 38 H 8.614385 4.033245 2.566966 3.473979 3.487209 39 H 10.381480 4.310806 4.507701 4.621127 3.491356 40 H 13.895618 4.521079 6.125970 4.662370 6.452091 41 H 12.859539 5.808994 6.569865 6.159167 5.525969 42 H 11.906833 4.727132 3.640900 2.544183 6.712121 43 H 6.626588 5.172264 4.590859 5.263721 5.934401 44 H 11.148283 6.857773 4.779966 5.184239 7.047462 45 H 4.583062 6.842585 5.943777 7.048327 6.647930 46 H 4.597579 5.563233 4.414576 5.917214 3.817507 47 H 2.673750 8.957179 7.721318 9.091391 8.142051 48 H 2.673390 8.041717 6.638644 8.268501 6.066440 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672886 2.394301 0.000000 40 H 4.960382 6.180205 6.006813 4.954214 0.000000 41 H 4.505683 6.274823 4.731283 2.501031 4.303223 42 H 6.195798 7.016219 4.496616 5.224565 4.234958 43 H 6.849167 5.674822 6.556665 8.261321 9.376366 44 H 7.091786 8.242649 3.647721 4.459272 6.724879 45 H 7.970259 6.712414 7.409657 9.223317 11.207301 46 H 5.513775 4.974127 4.243887 5.854391 9.416676 47 H 9.700537 8.515489 8.757883 10.637966 13.290575 48 H 7.821972 7.237313 6.325810 7.910764 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989439 0.000000 43 H 10.433082 7.587728 0.000000 44 H 5.408648 4.166922 9.274816 0.000000 45 H 11.589751 9.338259 2.281050 10.236607 0.000000 46 H 8.334831 7.937006 4.777705 7.401962 4.298911 47 H 13.105120 11.247270 4.716003 11.429516 2.459395 48 H 10.352026 10.137720 6.332128 8.997110 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353278477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810708921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2410 909. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001146 -0.000001782 -0.000001640 2 9 0.000000805 -0.000001224 0.000001029 3 9 -0.000000689 0.000000871 0.000002740 4 8 -0.000000548 0.000000725 0.000000410 5 7 0.000000458 -0.000000704 0.000002298 6 7 0.000000068 -0.000000122 -0.000001334 7 7 -0.000000263 0.000000208 0.000002682 8 7 0.000000365 -0.000000270 0.000003888 9 7 -0.000000825 0.000001269 -0.000003453 10 6 0.000000127 -0.000000091 0.000000769 11 6 0.000000237 -0.000000027 -0.000000550 12 6 0.000000592 -0.000000679 0.000001221 13 6 -0.000000118 0.000000333 0.000000941 14 6 -0.000000358 0.000000452 -0.000001294 15 6 0.000000552 -0.000000641 -0.000000964 16 6 0.000000105 -0.000000462 0.000001688 17 6 -0.000000969 0.000001114 0.000001340 18 6 0.000000322 -0.000000810 -0.000001986 19 6 0.000000043 -0.000000175 0.000001833 20 6 -0.000001114 0.000001293 0.000002136 21 6 0.000000716 -0.000000997 0.000003204 22 6 0.000001229 -0.000001568 -0.000001782 23 6 -0.000000343 0.000000768 0.000002066 24 6 0.000000288 -0.000000264 -0.000002240 25 6 -0.000000416 0.000000201 0.000003921 26 6 0.000000899 -0.000000744 -0.000002802 27 6 -0.000000361 0.000000709 -0.000002200 28 6 0.000000269 -0.000000339 -0.000003300 29 6 -0.000000462 0.000000958 -0.000002038 30 6 -0.000000201 0.000000579 -0.000002966 31 6 -0.000000962 0.000000791 -0.000002982 32 1 0.000000545 -0.000000735 -0.000000573 33 1 0.000000524 -0.000000788 0.000000907 34 1 0.000000901 -0.000001426 0.000001093 35 1 -0.000000730 0.000001102 -0.000001319 36 1 -0.000000603 0.000000842 -0.000000903 37 1 -0.000000236 0.000000375 -0.000002098 38 1 -0.000000618 0.000000858 0.000001338 39 1 -0.000001131 0.000001606 0.000001397 40 1 0.000000470 -0.000000696 0.000002048 41 1 -0.000001468 0.000002003 0.000002321 42 1 0.000000968 -0.000001509 0.000003191 43 1 0.000001633 -0.000002092 -0.000002221 44 1 -0.000000583 0.000000690 0.000004278 45 1 0.000001047 -0.000001489 -0.000003034 46 1 -0.000000651 0.000000961 -0.000001439 47 1 0.000000545 -0.000000763 -0.000003613 48 1 -0.000001208 0.000001685 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000068 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 4.27D-11 DEPred=-7.77D-12 R=-5.50D+00 Trust test=-5.50D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.32174595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 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2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00001 -0.00001 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.543375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632420 2.627214 2 9 0 -3.562710 -1.019366 1.751040 3 9 0 -6.953521 -0.906444 -1.481354 4 8 0 -0.769921 0.276091 -1.203145 5 7 0 -2.139423 1.986225 0.764283 6 7 0 1.556487 -1.068173 0.257569 7 7 0 -1.855695 2.696795 -0.348986 8 7 0 -3.726963 3.486237 0.631582 9 7 0 8.614100 0.926936 -1.746274 10 6 0 -1.497957 -0.215977 -0.101477 11 6 0 -0.872978 -1.582266 0.305330 12 6 0 -1.382453 0.793789 1.068521 13 6 0 -2.971776 -0.418671 -0.466349 14 6 0 -0.802256 -2.536048 -0.888539 15 6 0 0.489475 -1.405552 0.914394 16 6 0 -3.934363 -0.804100 0.467475 17 6 0 -3.417762 -0.207643 -1.772130 18 6 0 2.656125 -0.963936 1.077846 19 6 0 -5.274468 -0.974694 0.158377 20 6 0 -4.752272 -0.367619 -2.134332 21 6 0 -3.261593 2.458924 1.325435 22 6 0 2.412122 -1.233224 2.402275 23 6 0 -5.660259 -0.748756 -1.156383 24 6 0 3.943300 -0.572076 0.491436 25 6 0 -2.836543 3.584767 -0.383177 26 6 0 5.139766 -0.644804 1.221744 27 6 0 3.983305 -0.109645 -0.833229 28 6 0 6.342738 -0.258810 0.652446 29 6 0 5.180881 0.277508 -1.414400 30 6 0 6.368244 0.205871 -0.671523 31 6 0 7.606014 0.603104 -1.263852 32 1 0 -1.530811 -2.008698 1.069487 33 1 0 -0.332036 1.063916 1.199459 34 1 0 -1.766344 0.383451 2.001106 35 1 0 -0.133953 -2.135103 -1.652012 36 1 0 -1.794057 -2.674821 -1.326879 37 1 0 -0.424314 -3.511005 -0.570018 38 1 0 -0.985773 1.225677 -1.277597 39 1 0 -2.686406 0.084227 -2.517604 40 1 0 -5.988680 -1.270743 0.917985 41 1 0 -5.088657 -0.201848 -3.152045 42 1 0 -3.687786 2.036085 2.224116 43 1 0 3.095440 -1.208852 3.239821 44 1 0 -2.900882 4.328209 -1.165601 45 1 0 5.137322 -1.016846 2.241256 46 1 0 3.057926 -0.056431 -1.396650 47 1 0 7.264296 -0.319411 1.222336 48 1 0 5.204605 0.636991 -2.438201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771406 4.686014 0.000000 4 O 4.545441 4.266743 6.301802 0.000000 5 N 4.998370 3.468863 6.048633 2.944634 0.000000 6 N 2.562168 5.332825 8.687362 3.058252 4.821396 7 N 5.869626 4.597159 6.344559 2.787167 1.350844 8 N 7.094683 4.645495 5.845581 4.734486 2.188134 9 N 9.345170 12.817722 15.677445 9.422231 11.093387 10 C 3.815723 2.887986 5.669566 1.409199 2.451676 11 C 2.840248 3.105092 6.373538 2.395749 3.814269 12 C 3.593738 2.916657 6.358416 2.409082 1.444807 13 C 4.998485 2.372099 4.137929 2.423578 2.826799 14 C 3.952739 4.109478 6.391017 2.829868 4.997078 15 C 1.749149 4.155637 7.834979 2.982947 4.293925 16 C 5.235168 1.353516 3.594958 3.737844 3.331038 17 C 6.233389 3.618375 3.615863 2.751147 3.588956 18 C 2.536709 6.255412 9.944753 4.298648 5.639065 19 C 6.554955 2.338522 2.347892 4.869204 4.354615 20 C 7.394586 4.115331 2.358433 4.140120 4.557360 21 C 5.884174 3.517145 5.730105 4.167362 1.340747 22 C 1.712501 6.014022 10.144192 5.040088 5.810717 23 C 7.506174 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624097 11.079007 5.079905 6.604458 25 C 7.016512 5.126426 6.190838 3.986303 2.087577 26 C 4.702662 8.726600 12.394466 6.453877 7.753591 27 C 4.966882 8.027975 10.984949 4.783177 6.665771 28 C 6.077045 9.995162 13.481952 7.370159 8.774950 29 C 6.285574 9.388944 12.192208 5.954550 7.826444 30 C 6.759457 10.295332 13.392628 7.158278 8.809744 31 C 8.183988 11.681711 14.639197 8.382536 10.049870 32 H 2.797384 2.360488 6.093237 3.311205 4.052527 33 H 3.241259 3.883499 7.410341 2.566110 2.075254 34 H 3.293717 2.292893 6.379511 3.357322 2.058593 35 H 4.400830 4.958025 6.931467 2.533732 5.181287 36 H 4.822364 3.916919 5.456289 3.126028 5.120312 37 H 3.893438 4.630886 7.088357 3.855178 5.911133 38 H 5.145016 4.566560 6.340464 0.976652 2.465485 39 H 6.427125 4.495236 4.501502 2.331850 3.832436 40 H 6.973147 2.577305 2.611601 5.841861 5.044626 41 H 8.347290 5.199721 2.601035 4.762155 5.368731 42 H 5.781137 3.094386 5.749262 4.832974 2.128621 43 H 2.449358 6.825199 11.106870 6.073386 6.613668 44 H 7.958121 6.127102 6.627608 4.578435 3.128764 45 H 4.435178 8.713832 12.651423 6.959246 8.009426 46 H 4.893487 7.393783 10.047824 3.847132 5.987864 47 H 6.780615 10.862483 14.484505 8.413455 9.693075 48 H 7.109490 9.856930 12.292997 6.111511 8.124720 6 7 8 9 10 6 N 0.000000 7 N 5.117214 0.000000 8 N 6.985512 2.255300 0.000000 9 N 7.603008 10.709875 12.825992 0.000000 10 C 3.191361 2.945077 4.383176 10.308506 0.000000 11 C 2.483722 4.438945 5.825924 10.025458 1.556546 12 C 3.572382 2.419652 3.596793 10.386138 1.549796 13 C 4.631531 3.311426 4.126023 11.733771 1.531783 14 C 3.005311 5.365026 6.865318 10.069544 2.546801 15 C 1.297598 4.891340 6.464358 8.861669 2.529223 16 C 5.501203 4.152558 4.298480 12.859280 2.570150 17 C 5.440896 3.591818 4.417939 12.085265 2.544956 18 C 1.375835 5.982752 7.794037 6.859191 4.382539 19 C 6.832315 5.042346 4.745376 14.146950 3.860726 20 C 6.783245 4.579111 4.853220 13.434521 3.840060 21 C 6.065859 2.199277 1.324150 12.361815 3.507362 22 C 2.314976 6.420962 7.943364 7.767964 4.753134 23 C 7.360891 5.196001 4.986944 14.384479 4.326827 24 C 2.449016 6.709706 8.678852 5.391730 5.485037 25 C 6.431106 1.323528 1.353622 11.833821 4.039409 26 C 3.734804 7.910117 9.799626 4.832234 6.781900 27 C 2.828084 6.496500 8.632744 4.832434 5.530913 28 C 4.870235 8.772272 10.743588 3.509833 7.876975 29 C 4.212192 7.516745 9.686675 3.509828 6.824527 30 C 5.063536 8.598947 10.694489 2.592083 7.898102 31 C 6.457914 9.733676 11.846582 1.163544 9.214353 32 H 3.327944 4.925372 5.933730 10.930036 2.141515 33 H 2.999914 2.717630 4.208997 9.419631 2.165626 34 H 4.023473 3.298860 3.917513 11.049517 2.202771 35 H 2.764494 5.292402 7.051524 9.268948 2.819168 36 H 4.039547 5.460251 6.747617 11.021718 2.763186 37 H 3.252062 6.374519 7.830245 10.137644 3.497063 38 H 3.752542 1.945063 4.033512 9.615948 1.929756 39 H 5.199207 3.495497 4.751190 11.358104 2.709280 40 H 7.576723 5.867550 5.275059 15.005641 4.724239 41 H 7.518905 5.168299 5.456374 13.820849 4.711612 42 H 6.403602 3.227065 2.154214 12.974228 3.908391 43 H 3.358867 7.255850 8.682854 7.738109 5.766227 44 H 7.142443 2.102567 2.149697 12.020842 4.873417 45 H 4.093901 8.330832 10.071959 5.636193 7.082141 46 H 2.452423 5.729007 7.918267 5.653345 4.739093 47 H 5.836994 9.733488 11.646447 3.491131 8.862294 48 H 4.845980 7.645616 9.864820 3.491058 7.149277 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520285 0.000000 14 C 1.529714 3.905705 3.060775 0.000000 15 C 1.502818 2.892226 3.854950 2.489409 0.000000 16 C 3.162897 3.070301 1.395406 3.827338 4.486850 17 C 3.561090 3.635196 1.395888 3.611520 4.890695 18 C 3.665199 4.404520 5.861324 4.277687 2.217232 19 C 4.445656 4.370775 2.449864 4.851241 5.829257 20 C 4.740912 4.791954 2.440275 4.675117 6.152069 21 C 4.803885 2.523855 3.402211 5.991641 5.401263 22 C 3.912913 4.504052 6.154580 4.781112 2.437224 23 C 5.074387 5.062536 2.795182 5.183276 6.522171 24 C 4.924596 5.528314 6.982775 5.318065 3.578056 25 C 5.570266 3.465741 4.006585 6.469783 6.135908 26 C 6.154001 6.680746 8.288420 6.583139 4.722119 27 C 5.200808 5.764044 6.971603 5.365825 4.115873 28 C 7.344289 7.807667 9.382826 7.655807 5.970287 29 C 6.562426 7.036248 8.237067 6.632537 5.501387 30 C 7.522430 7.965344 9.363125 7.679927 6.298551 31 C 8.895587 9.288103 10.656907 8.982991 7.708734 32 H 1.094772 2.806412 2.638818 2.154706 2.114094 33 H 2.845060 1.092469 3.455606 4.188148 2.618094 34 H 2.745505 1.088790 2.860909 4.219358 3.077367 35 H 2.164018 4.187895 3.522098 1.090998 2.739953 36 H 2.169371 4.235401 2.686587 1.093192 3.442218 37 H 2.165079 4.704689 4.007847 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786241 3.728880 39 H 3.746288 3.881245 2.131194 3.615206 4.907572 40 H 5.161667 5.049979 3.426969 5.635914 6.479558 41 H 5.624140 5.704421 3.426538 5.380073 7.007166 42 H 4.969643 2.862387 3.711752 6.238534 5.568639 43 H 4.949648 5.364387 7.153404 5.830681 3.498194 44 H 6.419482 4.448489 4.798631 7.183246 6.978318 45 H 6.339654 6.867399 8.570088 6.883471 4.849138 46 H 4.547188 5.149457 6.111791 4.616025 3.709177 47 H 8.285586 8.719469 10.374906 8.627777 6.868241 48 H 7.027736 7.463981 8.476781 6.967927 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620622 6.751774 0.000000 19 C 1.385830 2.786141 7.983724 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440354 4.090218 6.840808 4.147700 4.709719 22 C 6.648720 7.243275 1.373378 8.011591 8.524003 23 C 2.370378 2.387622 8.613961 1.388696 1.387836 24 C 7.881115 7.709849 1.467736 9.232566 9.085672 25 C 4.603365 4.080365 7.279745 5.198600 4.728416 26 C 9.106817 9.076656 2.508191 10.473578 10.449521 27 C 8.053792 7.461028 2.478593 9.350826 8.835708 28 C 10.293219 10.057264 3.777470 11.649724 11.440158 29 C 9.370112 8.619745 3.758572 10.646875 9.980081 30 C 10.414464 9.856381 4.267149 11.731803 11.230965 31 C 11.754064 11.065229 5.695661 13.054462 12.426877 32 H 2.755093 3.857354 4.315326 3.989267 4.830674 33 H 4.123354 4.468659 3.613320 5.446780 5.718562 34 H 2.909056 4.160996 4.714455 4.188931 5.155746 35 H 4.550485 3.809585 4.075327 5.572159 4.968452 36 H 3.361580 2.986911 5.339846 4.148456 3.837474 37 H 4.552381 4.617143 4.323439 5.521542 5.573076 38 H 3.982394 2.865928 4.858594 5.029569 4.178410 39 H 3.355178 1.084343 6.524457 3.870433 2.149155 40 H 2.154283 3.869951 8.651725 1.083858 3.414817 41 H 3.846560 2.167045 8.857449 3.404513 1.084608 42 H 3.348617 4.590993 7.110504 3.981159 5.089891 43 H 7.567553 8.279123 2.219711 8.922191 9.548601 44 H 5.484124 4.605323 7.995010 5.958826 5.139736 45 H 9.245919 9.484279 2.740923 10.618170 10.833805 46 H 7.275031 6.488327 2.666109 8.525849 7.851128 47 H 11.234532 11.094399 4.655269 12.600873 12.476677 48 H 9.697445 8.689204 4.628207 10.915618 10.012042 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711924 8.835275 0.000000 24 C 7.860852 2.536321 9.745504 0.000000 25 C 2.089868 7.649854 5.229784 8.000660 0.000000 26 C 8.956937 3.029840 11.059242 1.403628 9.169872 27 C 7.984104 3.768226 9.670119 1.403631 7.769270 28 C 10.004107 4.411476 12.148409 2.425152 10.005238 29 C 9.140057 4.951297 10.892662 2.426028 8.733869 30 C 10.089492 5.212497 12.076062 2.799648 9.809596 31 C 11.324900 6.617333 13.335406 4.228186 10.895545 32 H 4.797996 4.233723 4.857395 5.688929 5.924696 33 H 3.247187 3.775450 6.101289 4.632090 3.889985 34 H 2.645731 4.498239 5.139475 5.982655 4.132621 35 H 6.304951 4.871665 5.719062 4.864300 6.452197 36 H 5.961860 5.803166 4.322767 6.375348 6.415590 37 H 6.876260 4.697678 5.948862 5.370293 7.496916 38 H 3.670972 5.579726 5.075815 5.536890 3.129000 39 H 4.554006 7.206654 3.374994 7.310133 4.102694 40 H 4.638258 8.531003 2.164101 9.965656 5.933378 41 H 5.519574 9.390202 2.146743 9.746192 5.203566 42 H 1.080768 6.923077 4.803515 8.248524 3.149763 43 H 7.584809 1.081203 9.808188 2.945839 8.443538 44 H 3.135220 8.478638 5.778393 8.579125 1.081218 45 H 9.135725 2.738514 11.322701 2.164574 9.573140 46 H 7.326192 4.029111 8.748931 2.148172 7.002158 47 H 10.886878 5.076505 13.148641 3.409849 10.947476 48 H 9.442505 5.892866 11.027630 3.411086 8.807529 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717235 3.717186 2.451725 2.451520 1.428539 32 H 6.810286 6.134510 8.076436 7.512872 8.386328 33 H 5.732437 4.912355 6.826524 6.151662 7.009320 34 H 7.025600 6.429234 8.245519 7.742146 8.564227 35 H 6.188018 4.660976 7.125905 5.841627 6.979977 36 H 7.661224 6.340483 8.715634 7.574540 8.680497 37 H 6.510339 5.573656 7.606851 6.817920 7.743663 38 H 6.875145 5.164521 7.722424 6.240621 7.449086 39 H 8.704204 6.881841 9.575611 7.946610 9.241725 40 H 11.150174 10.190946 12.375718 11.515042 12.545935 41 H 11.133143 9.364075 12.047995 10.426533 11.729441 42 H 9.279956 8.532124 10.409039 9.746006 10.623471 43 H 2.927465 4.311182 4.259347 5.312260 5.292570 44 H 9.751015 8.197380 10.478098 9.043504 10.156499 45 H 1.085277 3.406938 2.133534 3.878282 3.390352 46 H 3.396502 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324235 3.300745 0.000000 34 H 9.927199 2.577938 1.778457 0.000000 35 H 8.219217 3.061658 4.289971 4.727904 0.000000 36 H 9.955405 2.501118 4.743211 4.519876 1.775655 37 H 9.049501 2.483795 4.906065 4.855770 1.774297 38 H 8.614324 4.033244 2.566972 3.473979 3.487209 39 H 10.381475 4.310795 4.507705 4.621124 3.491374 40 H 13.895590 4.521076 6.125968 4.662364 6.452119 41 H 12.859544 5.808985 6.569870 6.159164 5.525999 42 H 11.906690 4.727153 3.640891 2.544184 6.712146 43 H 6.626577 5.172263 4.590876 5.263723 5.934387 44 H 11.148135 6.857778 4.779967 5.184239 7.047475 45 H 4.583063 6.842573 5.943802 7.048340 6.647885 46 H 4.597578 5.563245 4.414386 5.917079 3.817614 47 H 2.673750 8.957174 7.721294 9.091367 8.142033 48 H 2.673389 8.041727 6.638466 8.268364 6.066531 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983672 4.822040 0.000000 39 H 3.134718 4.672884 2.394301 0.000000 40 H 4.960415 6.180218 6.006811 4.954214 0.000000 41 H 4.505687 6.274829 4.731283 2.501033 4.303223 42 H 6.195839 7.016241 4.496624 5.224597 4.234998 43 H 6.849160 5.674808 6.556698 8.261339 9.376353 44 H 7.091792 8.242657 3.647724 4.459293 6.724887 45 H 7.970225 6.712368 7.409691 9.223330 11.207294 46 H 5.513853 4.974274 4.243757 5.854372 9.416644 47 H 9.700527 8.515488 8.757888 10.637976 13.290562 48 H 7.822046 7.237452 6.325688 7.910746 11.840315 41 42 43 44 45 41 H 0.000000 42 H 5.989482 0.000000 43 H 10.433094 7.587715 0.000000 44 H 5.408672 4.166922 9.274841 0.000000 45 H 11.589761 9.338266 2.281069 10.236650 0.000000 46 H 8.334829 7.936826 4.777692 7.401746 4.298912 47 H 13.105132 11.247223 4.716006 11.429500 2.459397 48 H 10.352027 10.137518 6.332112 8.996861 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865682 0.0627992 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1360544150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0817975551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001435 -0.000001685 -0.000001064 2 9 0.000000968 -0.000001205 0.000001090 3 9 -0.000000587 0.000000907 0.000002716 4 8 -0.000000651 0.000000879 0.000000891 5 7 0.000000411 -0.000000286 0.000002237 6 7 0.000000042 -0.000000300 -0.000001456 7 7 -0.000000248 0.000000195 0.000002784 8 7 0.000000061 -0.000000658 0.000004319 9 7 -0.000000773 0.000001248 -0.000003429 10 6 -0.000000153 0.000000304 0.000000241 11 6 0.000000227 -0.000000605 -0.000000549 12 6 0.000000303 -0.000000847 0.000001198 13 6 -0.000000231 0.000000153 0.000001578 14 6 -0.000000402 0.000000793 -0.000001224 15 6 0.000000417 -0.000000522 -0.000001587 16 6 0.000000413 -0.000000264 0.000000944 17 6 -0.000000773 0.000001131 0.000001574 18 6 0.000000906 -0.000000485 -0.000001700 19 6 0.000000071 -0.000000191 0.000001859 20 6 -0.000000798 0.000001397 0.000001945 21 6 0.000000336 -0.000000810 0.000003268 22 6 0.000001083 -0.000001592 -0.000002176 23 6 -0.000000831 0.000000552 0.000002378 24 6 0.000000065 -0.000000346 -0.000002231 25 6 0.000000252 0.000000073 0.000003479 26 6 0.000000252 -0.000000802 -0.000002811 27 6 -0.000000395 0.000000428 -0.000001567 28 6 0.000000480 -0.000000335 -0.000003124 29 6 -0.000000885 0.000001042 -0.000002493 30 6 -0.000000414 0.000000405 -0.000002629 31 6 -0.000000224 0.000001043 -0.000003394 32 1 0.000000491 -0.000000757 -0.000000608 33 1 0.000000611 -0.000000868 0.000000848 34 1 0.000001038 -0.000001260 0.000001195 35 1 -0.000000779 0.000001027 -0.000001331 36 1 -0.000000594 0.000000834 -0.000000906 37 1 -0.000000186 0.000000315 -0.000002096 38 1 -0.000000590 0.000000720 0.000001264 39 1 -0.000001250 0.000001634 0.000001292 40 1 0.000000454 -0.000000692 0.000001990 41 1 -0.000001469 0.000002010 0.000002319 42 1 0.000001122 -0.000001642 0.000003116 43 1 0.000001463 -0.000002177 -0.000002224 44 1 -0.000000631 0.000000752 0.000004283 45 1 0.000001116 -0.000001380 -0.000003129 46 1 -0.000000675 0.000000935 -0.000001455 47 1 0.000000609 -0.000000711 -0.000003643 48 1 -0.000001090 0.000001641 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004319 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000089 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.27D-12 DEPred=-4.54D-11 R=-5.00D-02 Trust test=-5.00D-02 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-9.49601752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49519 0.50481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 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-0.00160 D96 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12123 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01040 0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 -0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.631623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632378 2.627219 2 9 0 -3.562716 -1.019386 1.751029 3 9 0 -6.953508 -0.906460 -1.481386 4 8 0 -0.769918 0.276124 -1.203122 5 7 0 -2.139450 1.986226 0.764312 6 7 0 1.556495 -1.068166 0.257568 7 7 0 -1.855717 2.696812 -0.348945 8 7 0 -3.727015 3.486211 0.631603 9 7 0 8.614123 0.926862 -1.746302 10 6 0 -1.497959 -0.215962 -0.101466 11 6 0 -0.872972 -1.582251 0.305330 12 6 0 -1.382470 0.793794 1.068544 13 6 0 -2.971773 -0.418663 -0.466349 14 6 0 -0.802245 -2.536022 -0.888547 15 6 0 0.489480 -1.405533 0.914394 16 6 0 -3.934363 -0.804110 0.467464 17 6 0 -3.417753 -0.207624 -1.772131 18 6 0 2.656132 -0.963919 1.077845 19 6 0 -5.274465 -0.974713 0.158356 20 6 0 -4.752260 -0.367607 -2.134343 21 6 0 -3.261638 2.458898 1.325452 22 6 0 2.412125 -1.233190 2.402277 23 6 0 -5.660249 -0.748764 -1.156404 24 6 0 3.943309 -0.572075 0.491432 25 6 0 -2.836580 3.584768 -0.383142 26 6 0 5.139769 -0.644766 1.221753 27 6 0 3.983323 -0.109700 -0.833252 28 6 0 6.342745 -0.258790 0.652448 29 6 0 5.180902 0.277435 -1.414430 30 6 0 6.368260 0.205834 -0.671540 31 6 0 7.606034 0.603047 -1.263875 32 1 0 -1.530803 -2.008694 1.069484 33 1 0 -0.332057 1.063930 1.199489 34 1 0 -1.766361 0.383444 2.001123 35 1 0 -0.133948 -2.135065 -1.652019 36 1 0 -1.794046 -2.674800 -1.326885 37 1 0 -0.424294 -3.510978 -0.570036 38 1 0 -0.985777 1.225709 -1.277567 39 1 0 -2.686395 0.084261 -2.517597 40 1 0 -5.988679 -1.270777 0.917956 41 1 0 -5.088639 -0.201828 -3.152056 42 1 0 -3.687836 2.036041 2.224121 43 1 0 3.095440 -1.208812 3.239825 44 1 0 -2.900919 4.328218 -1.165558 45 1 0 5.137319 -1.016762 2.241282 46 1 0 3.057949 -0.056514 -1.396683 47 1 0 7.264298 -0.319362 1.222350 48 1 0 5.204633 0.636874 -2.438246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545422 4.266741 6.301802 0.000000 5 N 4.998348 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332835 8.687362 3.058256 4.821422 7 N 5.869600 4.597159 6.344562 2.787168 1.350844 8 N 7.094663 4.645483 5.845557 4.734479 2.188134 9 N 9.345173 12.817746 15.677448 9.422247 11.093456 10 C 3.815711 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105091 6.373536 2.395748 3.814270 12 C 3.593717 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952751 4.109470 6.391006 2.829871 4.997077 15 C 1.749150 4.155642 7.834979 2.982940 4.293929 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233382 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255424 9.944754 4.298644 5.639084 19 C 6.554957 2.338523 2.347892 4.869204 4.354613 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884156 3.517134 5.730085 4.167356 1.340747 22 C 1.712500 6.014030 10.144193 5.040073 5.810714 23 C 7.506174 3.595282 1.342758 4.996790 4.854415 24 C 3.975696 7.624112 11.079009 5.079908 6.604493 25 C 7.016488 5.126421 6.190829 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453872 7.753606 27 C 4.966883 8.027998 10.984952 4.783197 6.665843 28 C 6.077045 9.995176 13.481953 7.370159 8.774978 29 C 6.285575 9.388969 12.192210 5.954571 7.826522 30 C 6.759459 10.295353 13.392630 7.158289 8.809801 31 C 8.183990 11.681734 14.639199 8.382550 10.049934 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241232 3.883499 7.410340 2.566107 2.075254 34 H 3.293700 2.292896 6.379515 3.357321 2.058593 35 H 4.400842 4.958016 6.931448 2.533732 5.181286 36 H 4.822372 3.916905 5.456275 3.126038 5.120310 37 H 3.893458 4.630882 7.088350 3.855179 5.911133 38 H 5.144993 4.566559 6.340465 0.976652 2.465485 39 H 6.427117 4.495236 4.501501 2.331852 3.832433 40 H 6.973151 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781123 3.094367 5.749235 4.832965 2.128620 43 H 2.449357 6.825206 11.106872 6.073369 6.613660 44 H 7.958096 6.127098 6.627599 4.578432 3.128764 45 H 4.435178 8.713838 12.651423 6.959233 8.009416 46 H 4.893488 7.393810 10.047828 3.847166 5.987959 47 H 6.780615 10.862494 14.484504 8.413451 9.693091 48 H 7.109492 9.856959 12.293000 6.111541 8.124819 6 7 8 9 10 6 N 0.000000 7 N 5.117236 0.000000 8 N 6.985537 2.255300 0.000000 9 N 7.603008 10.709943 12.826082 0.000000 10 C 3.191371 2.945079 4.383168 10.308527 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572408 2.419652 3.596792 10.386190 1.549796 13 C 4.631536 3.311428 4.126006 11.733785 1.531782 14 C 3.005301 5.365028 6.865305 10.069523 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501210 4.152560 4.298463 12.859297 2.570149 17 C 5.440897 3.591819 4.417917 12.085271 2.544956 18 C 1.375836 5.982764 7.794059 6.859192 4.382543 19 C 6.832319 5.042349 4.745356 14.146963 3.860726 20 C 6.783244 4.579112 4.853194 13.434523 3.840060 21 C 6.065885 2.199277 1.324150 12.361897 3.507354 22 C 2.314976 6.420951 7.943366 7.767967 4.753129 23 C 7.360892 5.196003 4.986921 14.384485 4.326827 24 C 2.449016 6.709736 8.678894 5.391731 5.485047 25 C 6.431128 1.323528 1.353623 11.833903 4.039405 26 C 3.734806 7.910124 9.799648 4.832235 6.781904 27 C 2.828080 6.496573 8.632826 4.832435 5.530937 28 C 4.870236 8.772294 10.743627 3.509834 7.876982 29 C 4.212190 7.516825 9.686768 3.509829 6.824551 30 C 5.063536 8.599002 10.694560 2.592083 7.898119 31 C 6.457914 9.733739 11.846664 1.163544 9.214372 32 H 3.327944 4.925373 5.933722 10.930034 2.141516 33 H 2.999946 2.717626 4.209000 9.419692 2.165626 34 H 4.023497 3.298860 3.917513 11.049568 2.202773 35 H 2.764489 5.292403 7.051510 9.268929 2.819166 36 H 4.039541 5.460256 6.747600 11.021700 2.763188 37 H 3.252043 6.374521 7.830234 10.137603 3.497063 38 H 3.752552 1.945065 4.033507 9.615981 1.929756 39 H 5.199206 3.495497 4.751169 11.358106 2.709281 40 H 7.576729 5.867553 5.275041 15.005656 4.724238 41 H 7.518902 5.168300 5.456347 13.820845 4.711611 42 H 6.403627 3.227065 2.154215 12.974310 3.908380 43 H 3.358867 7.255834 8.682854 7.738115 5.766220 44 H 7.142464 2.102567 2.149697 12.020926 4.873413 45 H 4.093906 8.330814 10.071953 5.636192 7.082137 46 H 2.452417 5.729108 7.918370 5.653346 4.739126 47 H 5.836996 9.733496 11.646472 3.491130 8.862298 48 H 4.845976 7.645722 9.864939 3.491060 7.149309 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489408 0.000000 16 C 3.162896 3.070302 1.395405 3.827329 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404538 5.861327 4.277684 2.217233 19 C 4.445655 4.370775 2.449864 4.851231 5.829259 20 C 4.740911 4.791953 2.440275 4.675109 6.152066 21 C 4.803880 2.523855 3.402195 5.991630 5.401267 22 C 3.912913 4.504050 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183266 6.522171 24 C 4.924596 5.528344 6.982782 5.318055 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154004 6.680759 8.288422 6.583141 4.722121 27 C 5.200805 5.764102 6.971617 5.365796 4.115871 28 C 7.344290 7.807689 9.382831 7.655804 5.970288 29 C 6.562423 7.036309 8.237082 6.632506 5.501386 30 C 7.522430 7.965388 9.363136 7.679909 6.298551 31 C 8.895587 9.288152 10.656920 8.982971 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618100 34 H 2.745508 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187897 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703001 3.786244 3.728875 39 H 3.746289 3.881244 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479562 41 H 5.624139 5.704420 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711731 6.238517 5.568643 43 H 4.949647 5.364380 7.153401 5.830686 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339659 6.867393 8.570085 6.883488 4.849142 46 H 4.547182 5.149533 6.111811 4.615979 3.709173 47 H 8.285588 8.719483 10.374908 8.627780 6.868243 48 H 7.027731 7.464056 8.476801 6.967885 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751772 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090200 6.840832 4.147683 4.709699 22 C 6.648723 7.243269 1.373378 8.011595 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881125 7.709849 1.467735 9.232573 9.085671 25 C 4.603358 4.080354 7.279761 5.198592 4.728404 26 C 9.106823 9.076653 2.508191 10.473583 10.449518 27 C 8.053808 7.461033 2.478592 9.350838 8.835710 28 C 10.293228 10.057262 3.777470 11.649731 11.440156 29 C 9.370130 8.619751 3.758572 10.646888 9.980083 30 C 10.414478 9.856383 4.267149 11.731813 11.230965 31 C 11.754080 11.065233 5.695662 13.054474 12.426878 32 H 2.755096 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613342 5.446781 5.718560 34 H 2.909060 4.160998 4.714475 4.188935 5.155749 35 H 4.550473 3.809571 4.075327 5.572143 4.968434 36 H 3.361566 2.986910 5.339844 4.148440 3.837467 37 H 4.552376 4.617140 4.323430 5.521536 5.573072 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348594 4.590970 7.110530 3.981132 5.089865 43 H 7.567556 8.279116 2.219712 8.922195 9.548597 44 H 5.484119 4.605313 7.995023 5.958820 5.139725 45 H 9.245922 9.484274 2.740924 10.618172 10.833802 46 H 7.275052 6.488337 2.666108 8.525864 7.851133 47 H 11.234538 11.094396 4.655269 12.600878 12.476673 48 H 9.697466 8.689214 4.628206 10.915633 10.012046 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711904 8.835276 0.000000 24 C 7.860893 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229774 8.000694 0.000000 26 C 8.956959 3.029839 11.059242 1.403628 9.169884 27 C 7.984182 3.768228 9.670125 1.403630 7.769348 28 C 10.004145 4.411477 12.148411 2.425153 10.005267 29 C 9.140143 4.951300 10.892668 2.426028 8.733958 30 C 10.089559 5.212499 12.076066 2.799649 9.809660 31 C 11.324976 6.617336 13.335412 4.228187 10.895619 32 H 4.797988 4.233724 4.857399 5.688929 5.924693 33 H 3.247191 3.775446 6.101289 4.632128 3.889984 34 H 2.645731 4.498241 5.139478 5.982685 4.132621 35 H 6.304940 4.871672 5.719044 4.864293 6.452189 36 H 5.961844 5.803169 4.322754 6.375341 6.415584 37 H 6.876251 4.697684 5.948856 5.370271 7.496910 38 H 3.670968 5.579711 5.075817 5.536901 3.128997 39 H 4.553990 7.206646 3.374994 7.310130 4.102682 40 H 4.638242 8.531010 2.164101 9.965666 5.933372 41 H 5.519554 9.390196 2.146743 9.746187 5.203553 42 H 1.080768 6.923087 4.803489 8.248567 3.149764 43 H 7.584811 1.081203 9.808189 2.945841 8.443527 44 H 3.135220 8.478628 5.778385 8.579158 1.081218 45 H 9.135723 2.738511 11.322701 2.164574 9.573125 46 H 7.326288 4.029113 8.748939 2.148172 7.002262 47 H 10.886904 5.076504 13.148642 3.409850 10.947491 48 H 9.442613 5.892869 11.027637 3.411086 8.807646 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134506 8.076437 7.512868 8.386327 33 H 5.732453 4.912428 6.826552 6.151737 7.009373 34 H 7.025615 6.429288 8.245543 7.742203 8.564270 35 H 6.188025 4.660945 7.125906 5.841596 6.979961 36 H 7.661227 6.340459 8.715632 7.574514 8.680482 37 H 6.510336 5.573604 7.606839 6.817866 7.743628 38 H 6.875143 5.164561 7.722430 6.240664 7.449112 39 H 8.704198 6.881844 9.575606 7.946613 9.241724 40 H 11.150181 10.190960 12.375727 11.515057 12.545948 41 H 11.133136 9.364072 12.047988 10.426529 11.729436 42 H 9.279983 8.532199 10.409080 9.746090 10.623539 43 H 2.927464 4.311187 4.259348 5.312266 5.292574 44 H 9.751025 8.197459 10.478125 9.043595 10.156563 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324293 3.300744 0.000000 34 H 9.927247 2.577938 1.778457 0.000000 35 H 8.219199 3.061658 4.289978 4.727908 0.000000 36 H 9.955388 2.501116 4.743215 4.519875 1.775655 37 H 9.049463 2.483797 4.906069 4.855773 1.774296 38 H 8.614354 4.033245 2.566969 3.473979 3.487209 39 H 10.381476 4.310801 4.507703 4.621126 3.491363 40 H 13.895604 4.521078 6.125969 4.662367 6.452103 41 H 12.859539 5.808990 6.569868 6.159166 5.525981 42 H 11.906766 4.727141 3.640897 2.544184 6.712131 43 H 6.626583 5.172264 4.590867 5.263722 5.934394 44 H 11.148211 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842579 5.943793 7.048337 6.647906 46 H 4.597579 5.563239 4.414481 5.917146 3.817562 47 H 2.673750 8.957176 7.721310 9.091382 8.142041 48 H 2.673390 8.041722 6.638556 8.268433 6.066486 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134725 4.672884 2.394301 0.000000 40 H 4.960397 6.180211 6.006812 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195814 7.016228 4.496619 5.224578 4.234973 43 H 6.849164 5.674816 6.556680 8.261329 9.376361 44 H 7.091788 8.242652 3.647722 4.459282 6.724882 45 H 7.970240 6.712388 7.409674 9.223322 11.207299 46 H 5.513815 4.974202 4.243820 5.854379 9.416659 47 H 9.700531 8.515486 8.757886 10.637970 13.290570 48 H 7.822009 7.237383 6.325747 7.910752 11.840332 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433087 7.587724 0.000000 44 H 5.408660 4.166922 9.274827 0.000000 45 H 11.589755 9.338269 2.281061 10.236632 0.000000 46 H 8.334827 7.936916 4.777698 7.401852 4.298911 47 H 13.105124 11.247253 4.716005 11.429512 2.459396 48 H 10.352024 10.137620 6.332119 8.996985 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357632503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815063283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3311 2988. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3188 617. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001330 -0.000001751 -0.000001360 2 9 0.000000833 -0.000001198 0.000000939 3 9 -0.000000760 0.000000875 0.000002697 4 8 -0.000000562 0.000000802 0.000000612 5 7 0.000000348 -0.000000557 0.000002381 6 7 0.000000277 -0.000000118 -0.000001464 7 7 -0.000000191 0.000000123 0.000002726 8 7 0.000000335 -0.000000475 0.000004075 9 7 -0.000000752 0.000001290 -0.000003468 10 6 -0.000000144 0.000000044 0.000000555 11 6 0.000000114 -0.000000223 -0.000000621 12 6 0.000000455 -0.000000724 0.000001181 13 6 -0.000000301 0.000000225 0.000001192 14 6 -0.000000398 0.000000562 -0.000001273 15 6 0.000000387 -0.000000649 -0.000001110 16 6 0.000000369 -0.000000353 0.000001342 17 6 -0.000000735 0.000001103 0.000001632 18 6 0.000000550 -0.000000712 -0.000001739 19 6 0.000000154 -0.000000185 0.000001947 20 6 -0.000000960 0.000001361 0.000001969 21 6 0.000000636 -0.000000929 0.000003171 22 6 0.000001166 -0.000001557 -0.000002045 23 6 -0.000000535 0.000000671 0.000002239 24 6 0.000000201 -0.000000309 -0.000002205 25 6 -0.000000305 0.000000255 0.000003755 26 6 0.000000609 -0.000000766 -0.000002846 27 6 -0.000000362 0.000000592 -0.000001918 28 6 0.000000334 -0.000000335 -0.000003265 29 6 -0.000000577 0.000001004 -0.000002203 30 6 -0.000000211 0.000000530 -0.000002862 31 6 -0.000000850 0.000000825 -0.000003060 32 1 0.000000549 -0.000000744 -0.000000583 33 1 0.000000590 -0.000000812 0.000000892 34 1 0.000000966 -0.000001356 0.000001125 35 1 -0.000000733 0.000001082 -0.000001337 36 1 -0.000000578 0.000000846 -0.000000889 37 1 -0.000000207 0.000000346 -0.000002091 38 1 -0.000000602 0.000000810 0.000001291 39 1 -0.000001203 0.000001615 0.000001341 40 1 0.000000442 -0.000000695 0.000002019 41 1 -0.000001490 0.000002008 0.000002292 42 1 0.000001054 -0.000001535 0.000003122 43 1 0.000001518 -0.000002130 -0.000002265 44 1 -0.000000587 0.000000708 0.000004278 45 1 0.000001083 -0.000001441 -0.000003089 46 1 -0.000000659 0.000000956 -0.000001457 47 1 0.000000567 -0.000000746 -0.000003626 48 1 -0.000001166 0.000001669 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004278 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000034 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.41D-11 DEPred=-3.63D-11 R= 3.88D-01 Trust test= 3.88D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.39290320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 -0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00000 0.00000 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01152 D11 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0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.048229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762060 -1.632408 2.627214 2 9 0 -3.562709 -1.019367 1.751039 3 9 0 -6.953519 -0.906450 -1.481357 4 8 0 -0.769922 0.276100 -1.203142 5 7 0 -2.139428 1.986226 0.764289 6 7 0 1.556490 -1.068171 0.257568 7 7 0 -1.855700 2.696800 -0.348977 8 7 0 -3.726977 3.486229 0.631587 9 7 0 8.614107 0.926918 -1.746276 10 6 0 -1.497958 -0.215973 -0.101476 11 6 0 -0.872976 -1.582262 0.305328 12 6 0 -1.382455 0.793791 1.068525 13 6 0 -2.971776 -0.418669 -0.466349 14 6 0 -0.802253 -2.536041 -0.888543 15 6 0 0.489476 -1.405547 0.914392 16 6 0 -3.934362 -0.804101 0.467474 17 6 0 -3.417762 -0.207640 -1.772130 18 6 0 2.656127 -0.963931 1.077845 19 6 0 -5.274467 -0.974697 0.158375 20 6 0 -4.752271 -0.367618 -2.134333 21 6 0 -3.261603 2.458917 1.325439 22 6 0 2.412122 -1.233215 2.402275 23 6 0 -5.660258 -0.748759 -1.156384 24 6 0 3.943302 -0.572076 0.491435 25 6 0 -2.836553 3.584767 -0.383170 26 6 0 5.139767 -0.644797 1.221746 27 6 0 3.983310 -0.109656 -0.833233 28 6 0 6.342740 -0.258807 0.652447 29 6 0 5.180887 0.277492 -1.414406 30 6 0 6.368248 0.205861 -0.671525 31 6 0 7.606020 0.603090 -1.263855 32 1 0 -1.530809 -2.008697 1.069484 33 1 0 -0.332039 1.063921 1.199462 34 1 0 -1.766344 0.383450 2.001109 35 1 0 -0.133951 -2.135093 -1.652016 36 1 0 -1.794054 -2.674815 -1.326884 37 1 0 -0.424310 -3.510998 -0.570025 38 1 0 -0.985775 1.225686 -1.277592 39 1 0 -2.686406 0.084233 -2.517603 40 1 0 -5.988679 -1.270750 0.917983 41 1 0 -5.088655 -0.201847 -3.152046 42 1 0 -3.687796 2.036073 2.224117 43 1 0 3.095438 -1.208841 3.239822 44 1 0 -2.900893 4.328211 -1.165592 45 1 0 5.137321 -1.016830 2.241262 46 1 0 3.057933 -0.056448 -1.396656 47 1 0 7.264297 -0.319403 1.222341 48 1 0 5.204613 0.636967 -2.438209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455012 0.000000 3 F 8.771404 4.686014 0.000000 4 O 4.545437 4.266742 6.301802 0.000000 5 N 4.998363 3.468861 6.048634 2.944633 0.000000 6 N 2.562168 5.332826 8.687362 3.058256 4.821402 7 N 5.869619 4.597156 6.344561 2.787167 1.350844 8 N 7.094676 4.645488 5.845574 4.734483 2.188134 9 N 9.345171 12.817726 15.677449 9.422237 11.093404 10 C 3.815720 2.887984 5.669566 1.409198 2.451676 11 C 2.840248 3.105092 6.373537 2.395749 3.814270 12 C 3.593731 2.916655 6.358417 2.409081 1.444807 13 C 4.998482 2.372098 4.137929 2.423578 2.826799 14 C 3.952743 4.109478 6.391015 2.829868 4.997078 15 C 1.749150 4.155637 7.834978 2.982947 4.293925 16 C 5.235165 1.353516 3.594958 3.737844 3.331037 17 C 6.233386 3.618374 3.615863 2.751147 3.588956 18 C 2.536709 6.255413 9.944753 4.298650 5.639069 19 C 6.554952 2.338522 2.347892 4.869204 4.354614 20 C 7.394584 4.115331 2.358433 4.140121 4.557361 21 C 5.884167 3.517138 5.730099 4.167360 1.340747 22 C 1.712500 6.014021 10.144191 5.040086 5.810715 23 C 7.506171 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624098 11.079008 5.079909 6.604466 25 C 7.016505 5.126422 6.190836 3.986301 2.087577 26 C 4.702662 8.726600 12.394466 6.453879 7.753595 27 C 4.966882 8.027979 10.984952 4.783184 6.665788 28 C 6.077045 9.995163 13.481953 7.370162 8.774957 29 C 6.285574 9.388949 12.192211 5.954558 7.826461 30 C 6.759458 10.295335 13.392631 7.158283 8.809758 31 C 8.183988 11.681715 14.639201 8.382542 10.049885 32 H 2.797385 2.360489 6.093236 3.311205 4.052527 33 H 3.241252 3.883498 7.410341 2.566108 2.075254 34 H 3.293709 2.292894 6.379515 3.357321 2.058593 35 H 4.400833 4.958025 6.931464 2.533732 5.181287 36 H 4.822366 3.916919 5.456286 3.126029 5.120311 37 H 3.893444 4.630887 7.088355 3.855178 5.911134 38 H 5.145011 4.566559 6.340465 0.976652 2.465485 39 H 6.427123 4.495236 4.501501 2.331851 3.832437 40 H 6.973144 2.577306 2.611601 5.841861 5.044625 41 H 8.347288 5.199720 2.601035 4.762155 5.368732 42 H 5.781130 3.094376 5.749254 4.832970 2.128620 43 H 2.449358 6.825196 11.106868 6.073383 6.613664 44 H 7.958114 6.127098 6.627605 4.578433 3.128764 45 H 4.435178 8.713831 12.651422 6.959246 8.009424 46 H 4.893487 7.393788 10.047828 3.847142 5.987885 47 H 6.780615 10.862483 14.484506 8.413457 9.693079 48 H 7.109490 9.856936 12.293001 6.111520 8.124743 6 7 8 9 10 6 N 0.000000 7 N 5.117220 0.000000 8 N 6.985518 2.255300 0.000000 9 N 7.603008 10.709892 12.826015 0.000000 10 C 3.191364 2.945078 4.383173 10.308512 0.000000 11 C 2.483722 4.438945 5.825922 10.025459 1.556547 12 C 3.572388 2.419652 3.596792 10.386149 1.549796 13 C 4.631533 3.311427 4.126017 11.733776 1.531782 14 C 3.005309 5.365026 6.865314 10.069540 2.546801 15 C 1.297598 4.891340 6.464358 8.861670 2.529223 16 C 5.501205 4.152557 4.298473 12.859285 2.570149 17 C 5.440898 3.591820 4.417933 12.085270 2.544956 18 C 1.375835 5.982755 7.794042 6.859191 4.382540 19 C 6.832316 5.042347 4.745368 14.146955 3.860726 20 C 6.783246 4.579113 4.853213 13.434526 3.840060 21 C 6.065865 2.199277 1.324150 12.361835 3.507359 22 C 2.314976 6.420959 7.943363 7.767965 4.753133 23 C 7.360892 5.196002 4.986937 14.384483 4.326827 24 C 2.449016 6.709715 8.678863 5.391731 5.485040 25 C 6.431112 1.323528 1.353623 11.833843 4.039407 26 C 3.734804 7.910120 9.799633 4.832234 6.781902 27 C 2.828083 6.496518 8.632764 4.832434 5.530919 28 C 4.870235 8.772280 10.743599 3.509833 7.876978 29 C 4.212192 7.516764 9.686697 3.509828 6.824533 30 C 5.063536 8.598962 10.694507 2.592083 7.898107 31 C 6.457914 9.733693 11.846603 1.163544 9.214358 32 H 3.327944 4.925372 5.933727 10.930036 2.141515 33 H 2.999920 2.717628 4.208998 9.419643 2.165626 34 H 4.023477 3.298860 3.917513 11.049526 2.202772 35 H 2.764493 5.292402 7.051520 9.268944 2.819168 36 H 4.039546 5.460251 6.747611 11.021714 2.763187 37 H 3.252058 6.374520 7.830241 10.137635 3.497063 38 H 3.752546 1.945064 4.033510 9.615959 1.929756 39 H 5.199208 3.495499 4.751185 11.358110 2.709280 40 H 7.576724 5.867550 5.275051 15.005645 4.724238 41 H 7.518905 5.168302 5.456367 13.820854 4.711611 42 H 6.403607 3.227065 2.154214 12.974247 3.908386 43 H 3.358867 7.255845 8.682852 7.738110 5.766225 44 H 7.142449 2.102567 2.149697 12.020866 4.873415 45 H 4.093901 8.330830 10.071959 5.636192 7.082141 46 H 2.452422 5.729031 7.918290 5.653346 4.739101 47 H 5.836994 9.733492 11.646455 3.491131 8.862296 48 H 4.845979 7.645641 9.864849 3.491059 7.149286 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520792 2.520285 0.000000 14 C 1.529714 3.905705 3.060775 0.000000 15 C 1.502818 2.892227 3.854950 2.489409 0.000000 16 C 3.162896 3.070301 1.395405 3.827337 4.486850 17 C 3.561089 3.635197 1.395888 3.611518 4.890694 18 C 3.665199 4.404523 5.861325 4.277687 2.217232 19 C 4.445655 4.370775 2.449864 4.851240 5.829256 20 C 4.740911 4.791954 2.440275 4.675114 6.152067 21 C 4.803883 2.523855 3.402205 5.991638 5.401263 22 C 3.912913 4.504050 6.154579 4.781113 2.437224 23 C 5.074386 5.062536 2.795182 5.183273 6.522170 24 C 4.924596 5.528320 6.982778 5.318063 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135908 26 C 6.154002 6.680748 8.288421 6.583139 4.722120 27 C 5.200808 5.764056 6.971607 5.365819 4.115872 28 C 7.344289 7.807671 9.382828 7.655806 5.970287 29 C 6.562426 7.036261 8.237072 6.632531 5.501387 30 C 7.522431 7.965353 9.363129 7.679923 6.298551 31 C 8.895587 9.288113 10.656912 8.982987 7.708734 32 H 1.094772 2.806413 2.638817 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188149 2.618096 34 H 2.745506 1.088790 2.860911 4.219359 3.077367 35 H 2.164018 4.187895 3.522097 1.090998 2.739954 36 H 2.169371 4.235401 2.686586 1.093192 3.442218 37 H 2.165079 4.704689 4.007847 1.093086 2.733390 38 H 3.225357 2.418295 2.703001 3.786242 3.728880 39 H 3.746288 3.881246 2.131194 3.615204 4.907571 40 H 5.161666 5.049979 3.426969 5.635912 6.479558 41 H 5.624138 5.704422 3.426538 5.380069 7.007165 42 H 4.969639 2.862386 3.711744 6.238528 5.568638 43 H 4.949648 5.364383 7.153402 5.830682 3.498193 44 H 6.419481 4.448488 4.798628 7.183244 6.978318 45 H 6.339655 6.867397 8.570087 6.883474 4.849139 46 H 4.547187 5.149473 6.111797 4.616015 3.709176 47 H 8.285586 8.719472 10.374908 8.627777 6.868242 48 H 7.027735 7.463997 8.476788 6.967918 6.135497 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620623 6.751775 0.000000 19 C 1.385830 2.786141 7.983724 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440347 4.090213 6.840813 4.147693 4.709714 22 C 6.648718 7.243273 1.373378 8.011589 8.524001 23 C 2.370378 2.387622 8.613961 1.388696 1.387837 24 C 7.881117 7.709851 1.467735 9.232567 9.085673 25 C 4.603361 4.080363 7.279750 5.198596 4.728413 26 C 9.106818 9.076657 2.508191 10.473579 10.449522 27 C 8.053796 7.461032 2.478592 9.350829 8.835711 28 C 10.293221 10.057265 3.777470 11.649725 11.440160 29 C 9.370117 8.619749 3.758571 10.646879 9.980085 30 C 10.414468 9.856384 4.267149 11.731806 11.230968 31 C 11.754068 11.065233 5.695661 13.054466 12.426881 32 H 2.755093 3.857353 4.315326 3.989266 4.830673 33 H 4.123354 4.468659 3.613324 5.446780 5.718561 34 H 2.909058 4.160998 4.714457 4.188933 5.155749 35 H 4.550484 3.809582 4.075328 5.572157 4.968448 36 H 3.361579 2.986909 5.339846 4.148454 3.837471 37 H 4.552381 4.617141 4.323438 5.521541 5.573074 38 H 3.982393 2.865929 4.858596 5.029569 4.178411 39 H 3.355177 1.084343 6.524458 3.870433 2.149155 40 H 2.154283 3.869951 8.651726 1.083858 3.414817 41 H 3.846560 2.167045 8.857449 3.404513 1.084608 42 H 3.348607 4.590986 7.110508 3.981149 5.089884 43 H 7.567551 8.279121 2.219711 8.922188 9.548599 44 H 5.484121 4.605321 7.995014 5.958823 5.139734 45 H 9.245919 9.484279 2.740923 10.618169 10.833805 46 H 7.275037 6.488332 2.666108 8.525854 7.851132 47 H 11.234533 11.094401 4.655269 12.600874 12.476678 48 H 9.697450 8.689210 4.628206 10.915623 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854383 0.000000 23 C 4.711918 8.835274 0.000000 24 C 7.860861 2.536321 9.745506 0.000000 25 C 2.089868 7.649852 5.229781 8.000669 0.000000 26 C 8.956942 3.029840 11.059242 1.403627 9.169877 27 C 7.984122 3.768226 9.670123 1.403630 7.769289 28 C 10.004117 4.411477 12.148410 2.425152 10.005248 29 C 9.140077 4.951297 10.892666 2.426028 8.733891 30 C 10.089508 5.212497 12.076065 2.799648 9.809614 31 C 11.324918 6.617333 13.335410 4.228187 10.895565 32 H 4.797993 4.233723 4.857394 5.688929 5.924695 33 H 3.247188 3.775448 6.101290 4.632097 3.889984 34 H 2.645731 4.498235 5.139478 5.982658 4.132621 35 H 6.304948 4.871668 5.719059 4.864299 6.452195 36 H 5.961855 5.803167 4.322764 6.375347 6.415587 37 H 6.876256 4.697681 5.948860 5.370288 7.496914 38 H 3.670970 5.579724 5.075816 5.536895 3.128999 39 H 4.554003 7.206653 3.374994 7.310135 4.102692 40 H 4.638251 8.531001 2.164101 9.965657 5.933374 41 H 5.519569 9.390200 2.146743 9.746193 5.203564 42 H 1.080768 6.923076 4.803507 8.248532 3.149764 43 H 7.584807 1.081203 9.808186 2.945839 8.443534 44 H 3.135220 8.478635 5.778391 8.579135 1.081218 45 H 9.135725 2.738514 11.322701 2.164574 9.573140 46 H 7.326213 4.029111 8.748935 2.148172 7.002183 47 H 10.886885 5.076505 13.148642 3.409849 10.947483 48 H 9.442530 5.892866 11.027635 3.411086 8.807557 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411147 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451725 2.451520 1.428539 32 H 6.810286 6.134509 8.076436 7.512871 8.386328 33 H 5.732440 4.912369 6.826530 6.151677 7.009330 34 H 7.025600 6.429243 8.245521 7.742156 8.564234 35 H 6.188020 4.660970 7.125905 5.841621 6.979974 36 H 7.661224 6.340478 8.715633 7.574535 8.680494 37 H 6.510338 5.573645 7.606848 6.817908 7.743655 38 H 6.875148 5.164533 7.722429 6.240634 7.449095 39 H 8.704205 6.881846 9.575613 7.946615 9.241729 40 H 11.150174 10.190950 12.375719 11.515046 12.545938 41 H 11.133143 9.364077 12.047996 10.426536 11.729444 42 H 9.279961 8.532140 10.409048 9.746024 10.623486 43 H 2.927465 4.311183 4.259347 5.312261 5.292571 44 H 9.751021 8.197401 10.478108 9.043528 10.156518 45 H 1.085277 3.406938 2.133534 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324246 3.300746 0.000000 34 H 9.927207 2.577940 1.778457 0.000000 35 H 8.219213 3.061658 4.289971 4.727905 0.000000 36 H 9.955402 2.501118 4.743212 4.519878 1.775655 37 H 9.049492 2.483795 4.906066 4.855772 1.774297 38 H 8.614334 4.033244 2.566970 3.473979 3.487209 39 H 10.381480 4.310795 4.507705 4.621126 3.491371 40 H 13.895594 4.521075 6.125969 4.662366 6.452117 41 H 12.859548 5.808984 6.569870 6.159167 5.525995 42 H 11.906707 4.727149 3.640893 2.544184 6.712141 43 H 6.626579 5.172263 4.590873 5.263718 5.934389 44 H 11.148157 6.857776 4.779967 5.184239 7.047472 45 H 4.583062 6.842574 5.943801 7.048336 6.647889 46 H 4.597578 5.563244 4.414404 5.917091 3.817604 47 H 2.673749 8.957174 7.721297 9.091367 8.142035 48 H 2.673389 8.041727 6.638483 8.268377 6.066522 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983673 4.822040 0.000000 39 H 3.134717 4.672882 2.394303 0.000000 40 H 4.960413 6.180217 6.006811 4.954214 0.000000 41 H 4.505683 6.274825 4.731284 2.501032 4.303223 42 H 6.195831 7.016236 4.496622 5.224592 4.234988 43 H 6.849162 5.674811 6.556695 8.261338 9.376351 44 H 7.091789 8.242655 3.647723 4.459292 6.724884 45 H 7.970228 6.712372 7.409690 9.223331 11.207293 46 H 5.513845 4.974259 4.243774 5.854377 9.416648 47 H 9.700527 8.515487 8.757891 10.637978 13.290563 48 H 7.822038 7.237437 6.325704 7.910752 11.840320 41 42 43 44 45 41 H 0.000000 42 H 5.989475 0.000000 43 H 10.433091 7.587713 0.000000 44 H 5.408671 4.166922 9.274837 0.000000 45 H 11.589761 9.338265 2.281068 10.236650 0.000000 46 H 8.334832 7.936844 4.777693 7.401772 4.298911 47 H 13.105133 11.247229 4.716006 11.429507 2.459397 48 H 10.352031 10.137540 6.332113 8.996892 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627992 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1361123181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0818554325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001334 -0.000001721 -0.000001245 2 9 0.000000944 -0.000001240 0.000001199 3 9 -0.000000539 0.000000906 0.000002739 4 8 -0.000000573 0.000000799 0.000000738 5 7 0.000000280 -0.000000352 0.000002299 6 7 -0.000000089 -0.000000296 -0.000001418 7 7 -0.000000151 0.000000252 0.000002677 8 7 0.000000088 -0.000000655 0.000004360 9 7 -0.000000874 0.000001214 -0.000003403 10 6 -0.000000042 0.000000184 0.000000426 11 6 0.000000239 -0.000000458 -0.000000588 12 6 0.000000458 -0.000000832 0.000001226 13 6 -0.000000135 0.000000222 0.000001368 14 6 -0.000000374 0.000000708 -0.000001241 15 6 0.000000518 -0.000000506 -0.000001437 16 6 0.000000185 -0.000000317 0.000001063 17 6 -0.000000840 0.000001140 0.000001467 18 6 0.000000715 -0.000000553 -0.000001915 19 6 0.000000040 -0.000000184 0.000001796 20 6 -0.000000936 0.000001351 0.000002037 21 6 0.000000419 -0.000000872 0.000003272 22 6 0.000001079 -0.000001621 -0.000001914 23 6 -0.000000690 0.000000603 0.000002326 24 6 0.000000226 -0.000000301 -0.000002250 25 6 0.000000133 0.000000099 0.000003533 26 6 0.000000402 -0.000000773 -0.000002805 27 6 -0.000000392 0.000000503 -0.000001769 28 6 0.000000399 -0.000000371 -0.000003058 29 6 -0.000000836 0.000001002 -0.000002388 30 6 -0.000000426 0.000000447 -0.000002749 31 6 -0.000000215 0.000001051 -0.000003363 32 1 0.000000514 -0.000000752 -0.000000581 33 1 0.000000570 -0.000000855 0.000000864 34 1 0.000000988 -0.000001297 0.000001154 35 1 -0.000000781 0.000001042 -0.000001313 36 1 -0.000000586 0.000000836 -0.000000898 37 1 -0.000000207 0.000000355 -0.000002105 38 1 -0.000000618 0.000000771 0.000001287 39 1 -0.000001211 0.000001636 0.000001327 40 1 0.000000478 -0.000000693 0.000001996 41 1 -0.000001469 0.000002014 0.000002315 42 1 0.000001089 -0.000001567 0.000003084 43 1 0.000001551 -0.000002148 -0.000002190 44 1 -0.000000624 0.000000766 0.000004254 45 1 0.000001107 -0.000001400 -0.000003092 46 1 -0.000000660 0.000000935 -0.000001455 47 1 0.000000623 -0.000000715 -0.000003627 48 1 -0.000001113 0.000001646 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004360 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000061 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -3.46D-11 DEPred=-7.05D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.79614253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.633882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632337 2.627223 2 9 0 -3.562722 -1.019406 1.751019 3 9 0 -6.953494 -0.906475 -1.481418 4 8 0 -0.769916 0.276157 -1.203100 5 7 0 -2.139477 1.986226 0.764342 6 7 0 1.556503 -1.068158 0.257566 7 7 0 -1.855740 2.696829 -0.348904 8 7 0 -3.727066 3.486185 0.631625 9 7 0 8.614146 0.926788 -1.746329 10 6 0 -1.497961 -0.215946 -0.101454 11 6 0 -0.872966 -1.582236 0.305330 12 6 0 -1.382488 0.793799 1.068566 13 6 0 -2.971771 -0.418655 -0.466349 14 6 0 -0.802234 -2.535995 -0.888555 15 6 0 0.489485 -1.405514 0.914394 16 6 0 -3.934363 -0.804120 0.467453 17 6 0 -3.417744 -0.207604 -1.772132 18 6 0 2.656139 -0.963903 1.077845 19 6 0 -5.274461 -0.974731 0.158334 20 6 0 -4.752246 -0.367595 -2.134354 21 6 0 -3.261682 2.458873 1.325470 22 6 0 2.412127 -1.233155 2.402280 23 6 0 -5.660239 -0.748772 -1.156425 24 6 0 3.943318 -0.572075 0.491427 25 6 0 -2.836617 3.584768 -0.383106 26 6 0 5.139773 -0.644727 1.221762 27 6 0 3.983342 -0.109755 -0.833275 28 6 0 6.342751 -0.258770 0.652451 29 6 0 5.180924 0.277360 -1.414460 30 6 0 6.368276 0.205797 -0.671557 31 6 0 7.606054 0.602990 -1.263899 32 1 0 -1.530794 -2.008689 1.069481 33 1 0 -0.332077 1.063944 1.199518 34 1 0 -1.766378 0.383438 2.001141 35 1 0 -0.133944 -2.135026 -1.652027 36 1 0 -1.794036 -2.674779 -1.326891 37 1 0 -0.424273 -3.510951 -0.570054 38 1 0 -0.985782 1.225741 -1.277537 39 1 0 -2.686384 0.084296 -2.517590 40 1 0 -5.988678 -1.270810 0.917927 41 1 0 -5.088620 -0.201808 -3.152068 42 1 0 -3.687885 2.035997 2.224128 43 1 0 3.095440 -1.208771 3.239829 44 1 0 -2.900958 4.328226 -1.165515 45 1 0 5.137316 -1.016677 2.241308 46 1 0 3.057973 -0.056599 -1.396716 47 1 0 7.264300 -0.319312 1.222364 48 1 0 5.204663 0.636756 -2.438291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771410 4.686015 0.000000 4 O 4.545403 4.266739 6.301803 0.000000 5 N 4.998326 3.468859 6.048629 2.944632 0.000000 6 N 2.562168 5.332845 8.687362 3.058260 4.821447 7 N 5.869575 4.597159 6.344563 2.787170 1.350844 8 N 7.094643 4.645471 5.845533 4.734472 2.188133 9 N 9.345175 12.817770 15.677450 9.422263 11.093525 10 C 3.815698 2.887982 5.669565 1.409198 2.451675 11 C 2.840249 3.105090 6.373535 2.395747 3.814271 12 C 3.593696 2.916655 6.358417 2.409079 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826794 14 C 3.952762 4.109463 6.390995 2.829873 4.997076 15 C 1.749151 4.155647 7.834979 2.982933 4.293933 16 C 5.235167 1.353516 3.594958 3.737843 3.331035 17 C 6.233376 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255435 9.944755 4.298640 5.639103 19 C 6.554959 2.338523 2.347892 4.869205 4.354611 20 C 7.394579 4.115330 2.358433 4.140122 4.557354 21 C 5.884138 3.517121 5.730067 4.167350 1.340747 22 C 1.712500 6.014038 10.144195 5.040058 5.810711 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624127 11.079010 5.079911 6.604528 25 C 7.016464 5.126415 6.190818 3.986295 2.087576 26 C 4.702662 8.726621 12.394466 6.453867 7.753620 27 C 4.966884 8.028021 10.984955 4.783217 6.665916 28 C 6.077046 9.995190 13.481953 7.370159 8.775006 29 C 6.285577 9.388994 12.192213 5.954593 7.826601 30 C 6.759460 10.295373 13.392631 7.158301 8.809858 31 C 8.183992 11.681757 14.639202 8.382564 10.049999 32 H 2.797391 2.360488 6.093245 3.311205 4.052524 33 H 3.241206 3.883499 7.410340 2.566103 2.075254 34 H 3.293682 2.292899 6.379519 3.357321 2.058593 35 H 4.400853 4.958008 6.931429 2.533733 5.181286 36 H 4.822380 3.916892 5.456261 3.126047 5.120308 37 H 3.893478 4.630879 7.088343 3.855179 5.911133 38 H 5.144971 4.566558 6.340466 0.976651 2.465486 39 H 6.427108 4.495236 4.501501 2.331855 3.832431 40 H 6.973156 2.577306 2.611602 5.841861 5.044623 41 H 8.347282 5.199720 2.601035 4.762156 5.368724 42 H 5.781107 3.094348 5.749210 4.832957 2.128620 43 H 2.449355 6.825214 11.106873 6.073352 6.613653 44 H 7.958071 6.127093 6.627589 4.578429 3.128764 45 H 4.435178 8.713843 12.651424 6.959221 8.009406 46 H 4.893490 7.393838 10.047832 3.847200 5.988054 47 H 6.780615 10.862505 14.484504 8.413446 9.693106 48 H 7.109494 9.856988 12.293004 6.111572 8.124919 6 7 8 9 10 6 N 0.000000 7 N 5.117259 0.000000 8 N 6.985561 2.255301 0.000000 9 N 7.603009 10.710012 12.826172 0.000000 10 C 3.191381 2.945080 4.383159 10.308548 0.000000 11 C 2.483722 4.438949 5.825911 10.025458 1.556548 12 C 3.572432 2.419651 3.596791 10.386242 1.549796 13 C 4.631541 3.311428 4.125990 11.733799 1.531782 14 C 3.005292 5.365030 6.865292 10.069502 2.546800 15 C 1.297597 4.891342 6.464362 8.861670 2.529222 16 C 5.501216 4.152560 4.298446 12.859314 2.570148 17 C 5.440897 3.591819 4.417896 12.085276 2.544956 18 C 1.375836 5.982777 7.794081 6.859193 4.382548 19 C 6.832324 5.042351 4.745335 14.146976 3.860725 20 C 6.783243 4.579113 4.853170 13.434524 3.840059 21 C 6.065911 2.199278 1.324149 12.361979 3.507346 22 C 2.314976 6.420941 7.943367 7.767970 4.753124 23 C 7.360893 5.196005 4.986897 14.384491 4.326827 24 C 2.449016 6.709767 8.678936 5.391733 5.485058 25 C 6.431150 1.323528 1.353624 11.833986 4.039400 26 C 3.734808 7.910132 9.799669 4.832235 6.781907 27 C 2.828077 6.496647 8.632909 4.832436 5.530961 28 C 4.870238 8.772316 10.743665 3.509834 7.876990 29 C 4.212187 7.516906 9.686863 3.509830 6.824576 30 C 5.063535 8.599057 10.694632 2.592084 7.898137 31 C 6.457914 9.733803 11.846747 1.163544 9.214392 32 H 3.327943 4.925373 5.933714 10.930033 2.141516 33 H 2.999978 2.717623 4.209003 9.419753 2.165625 34 H 4.023521 3.298860 3.917513 11.049617 2.202775 35 H 2.764483 5.292403 7.051496 9.268910 2.819164 36 H 4.039535 5.460260 6.747583 11.021682 2.763190 37 H 3.252024 6.374523 7.830223 10.137562 3.497063 38 H 3.752563 1.945067 4.033503 9.616015 1.929756 39 H 5.199205 3.495497 4.751150 11.358108 2.709282 40 H 7.576734 5.867555 5.275022 15.005671 4.724237 41 H 7.518898 5.168301 5.456322 13.820841 4.711611 42 H 6.403652 3.227065 2.154215 12.974392 3.908369 43 H 3.358868 7.255819 8.682853 7.738120 5.766213 44 H 7.142485 2.102568 2.149698 12.021013 4.873410 45 H 4.093911 8.330796 10.071947 5.636191 7.082133 46 H 2.452410 5.729210 7.918475 5.653348 4.739159 47 H 5.836999 9.733505 11.646497 3.491130 8.862302 48 H 4.845972 7.645830 9.865060 3.491061 7.149340 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827320 4.486855 17 C 3.561089 3.635195 1.395888 3.611509 4.890690 18 C 3.665200 4.404555 5.861330 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851220 5.829261 20 C 4.740910 4.791952 2.440275 4.675101 6.152064 21 C 4.803874 2.523854 3.402180 5.991619 5.401271 22 C 3.912913 4.504047 6.154575 4.781120 2.437224 23 C 5.074385 5.062536 2.795183 5.183255 6.522171 24 C 4.924596 5.528373 6.982788 5.318045 3.578056 25 C 5.570260 3.465739 4.006568 6.469771 6.135909 26 C 6.154006 6.680772 8.288424 6.583144 4.722123 27 C 5.200803 5.764160 6.971632 5.365766 4.115869 28 C 7.344292 7.807712 9.382835 7.655800 5.970290 29 C 6.562420 7.036370 8.237098 6.632475 5.501384 30 C 7.522430 7.965432 9.363147 7.679891 6.298551 31 C 8.895586 9.288201 10.656933 8.982951 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188157 2.618107 34 H 2.745512 1.088790 2.860915 4.219361 3.077383 35 H 2.164019 4.187900 3.522076 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418295 2.703001 3.786245 3.728871 39 H 3.746291 3.881244 2.131196 3.615204 4.907565 40 H 5.161664 5.049980 3.426969 5.635891 6.479565 41 H 5.624138 5.704419 3.426537 5.380058 7.007159 42 H 4.969625 2.862383 3.711712 6.238501 5.568647 43 H 4.949647 5.364375 7.153397 5.830690 3.498193 44 H 6.419478 4.448488 4.798617 7.183236 6.978317 45 H 6.339665 6.867386 8.570083 6.883504 4.849147 46 H 4.547176 5.149610 6.111831 4.615933 3.709169 47 H 8.285591 8.719496 10.374910 8.627783 6.868245 48 H 7.027727 7.464131 8.476822 6.967843 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620636 6.751770 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440322 4.090182 6.840856 4.147665 4.709680 22 C 6.648727 7.243263 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881135 7.709849 1.467735 9.232580 9.085669 25 C 4.603350 4.080342 7.279777 5.198584 4.728391 26 C 9.106829 9.076649 2.508191 10.473588 10.449515 27 C 8.053825 7.461039 2.478592 9.350850 8.835712 28 C 10.293236 10.057260 3.777471 11.649737 11.440153 29 C 9.370147 8.619757 3.758572 10.646901 9.980085 30 C 10.414492 9.856386 4.267150 11.731824 11.230965 31 C 11.754095 11.065237 5.695663 13.054486 12.426878 32 H 2.755099 3.857363 4.315327 3.989273 4.830683 33 H 4.123354 4.468655 3.613364 5.446781 5.718558 34 H 2.909064 4.161001 4.714494 4.188939 5.155752 35 H 4.550460 3.809556 4.075327 5.572128 4.968417 36 H 3.361553 2.986908 5.339841 4.148424 3.837460 37 H 4.552372 4.617138 4.323420 5.521530 5.573067 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348571 4.590950 7.110556 3.981107 5.089842 43 H 7.567559 8.279110 2.219712 8.922199 9.548592 44 H 5.484112 4.605302 7.995037 5.958813 5.139714 45 H 9.245924 9.484268 2.740926 10.618175 10.833798 46 H 7.275072 6.488347 2.666107 8.525879 7.851137 47 H 11.234544 11.094392 4.655270 12.600883 12.476669 48 H 9.697487 8.689223 4.628206 10.915649 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854393 0.000000 23 C 4.711886 8.835276 0.000000 24 C 7.860935 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229764 8.000730 0.000000 26 C 8.956982 3.029838 11.059243 1.403627 9.169898 27 C 7.984260 3.768230 9.670131 1.403630 7.769428 28 C 10.004182 4.411477 12.148412 2.425153 10.005297 29 C 9.140230 4.951303 10.892674 2.426029 8.734049 30 C 10.089626 5.212501 12.076070 2.799649 9.809725 31 C 11.325052 6.617338 13.335417 4.228189 10.895695 32 H 4.797980 4.233725 4.857403 5.688929 5.924689 33 H 3.247195 3.775441 6.101288 4.632165 3.889984 34 H 2.645732 4.498243 5.139482 5.982714 4.132621 35 H 6.304930 4.871679 5.719026 4.864286 6.452182 36 H 5.961828 5.803172 4.322741 6.375334 6.415578 37 H 6.876242 4.697689 5.948850 5.370250 7.496905 38 H 3.670964 5.579696 5.075818 5.536913 3.128995 39 H 4.553976 7.206637 3.374994 7.310127 4.102670 40 H 4.638226 8.531017 2.164101 9.965675 5.933364 41 H 5.519535 9.390190 2.146743 9.746182 5.203539 42 H 1.080768 6.923095 4.803463 8.248610 3.149764 43 H 7.584813 1.081203 9.808189 2.945843 8.443517 44 H 3.135220 8.478620 5.778375 8.579192 1.081219 45 H 9.135720 2.738509 11.322701 2.164575 9.573111 46 H 7.326386 4.029116 8.748947 2.148171 7.002368 47 H 10.886929 5.076504 13.148642 3.409850 10.947506 48 H 9.442722 5.892872 11.027645 3.411086 8.807766 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732468 4.912501 6.826579 6.151811 7.009427 34 H 7.025630 6.429342 8.245567 7.742260 8.564313 35 H 6.188032 4.660915 7.125906 5.841564 6.979946 36 H 7.661230 6.340434 8.715630 7.574487 8.680467 37 H 6.510334 5.573552 7.606827 6.817812 7.743593 38 H 6.875141 5.164602 7.722436 6.240708 7.449138 39 H 8.704192 6.881847 9.575601 7.946616 9.241724 40 H 11.150189 10.190974 12.375736 11.515071 12.545961 41 H 11.133130 9.364069 12.047982 10.426525 11.729431 42 H 9.280009 8.532274 10.409121 9.746174 10.623606 43 H 2.927462 4.311193 4.259349 5.312272 5.292579 44 H 9.751036 8.197540 10.478153 9.043689 10.156629 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324351 3.300743 0.000000 34 H 9.927294 2.577937 1.778456 0.000000 35 H 8.219181 3.061659 4.289985 4.727910 0.000000 36 H 9.955371 2.501114 4.743218 4.519874 1.775655 37 H 9.049424 2.483799 4.906073 4.855776 1.774296 38 H 8.614385 4.033245 2.566965 3.473980 3.487209 39 H 10.381477 4.310806 4.507701 4.621129 3.491352 40 H 13.895619 4.521080 6.125970 4.662372 6.452088 41 H 12.859534 5.808994 6.569865 6.159169 5.525963 42 H 11.906842 4.727128 3.640901 2.544183 6.712117 43 H 6.626588 5.172265 4.590858 5.263721 5.934402 44 H 11.148290 6.857772 4.779965 5.184239 7.047460 45 H 4.583062 6.842584 5.943784 7.048333 6.647928 46 H 4.597579 5.563233 4.414577 5.917215 3.817509 47 H 2.673750 8.957178 7.721325 9.091397 8.142049 48 H 2.673390 8.041717 6.638647 8.268502 6.066441 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822041 0.000000 39 H 3.134732 4.672884 2.394301 0.000000 40 H 4.960379 6.180204 6.006813 4.954214 0.000000 41 H 4.505679 6.274820 4.731284 2.501031 4.303222 42 H 6.195791 7.016214 4.496614 5.224561 4.234948 43 H 6.849167 5.674823 6.556662 8.261319 9.376369 44 H 7.091784 8.242648 3.647721 4.459271 6.724875 45 H 7.970257 6.712409 7.409658 9.223315 11.207304 46 H 5.513777 4.974128 4.243884 5.854387 9.416675 47 H 9.700535 8.515484 8.757884 10.637963 13.290578 48 H 7.821972 7.237313 6.325808 7.910760 11.840350 41 42 43 44 45 41 H 0.000000 42 H 5.989433 0.000000 43 H 10.433080 7.587732 0.000000 44 H 5.408647 4.166923 9.274815 0.000000 45 H 11.589749 9.338271 2.281053 10.236615 0.000000 46 H 8.334826 7.937007 4.777704 7.401960 4.298911 47 H 13.105117 11.247283 4.716004 11.429525 2.459395 48 H 10.352021 10.137723 6.332127 8.997111 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354907110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812337260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001121 -0.000001805 -0.000001692 2 9 0.000000728 -0.000001213 0.000000908 3 9 -0.000000852 0.000000844 0.000002695 4 8 -0.000000494 0.000000732 0.000000320 5 7 0.000000289 -0.000000760 0.000002481 6 7 0.000000340 -0.000000014 -0.000001323 7 7 -0.000000169 0.000000122 0.000002696 8 7 0.000000437 -0.000000287 0.000003886 9 7 -0.000000910 0.000001251 -0.000003425 10 6 -0.000000016 -0.000000221 0.000000882 11 6 0.000000085 0.000000127 -0.000000648 12 6 0.000000660 -0.000000616 0.000001202 13 6 -0.000000285 0.000000324 0.000000817 14 6 -0.000000377 0.000000333 -0.000001311 15 6 0.000000516 -0.000000723 -0.000000739 16 6 0.000000178 -0.000000464 0.000001681 17 6 -0.000000793 0.000001096 0.000001560 18 6 0.000000203 -0.000000901 -0.000002019 19 6 0.000000193 -0.000000181 0.000001967 20 6 -0.000001161 0.000001305 0.000002059 21 6 0.000000953 -0.000001098 0.000003099 22 6 0.000001274 -0.000001528 -0.000001801 23 6 -0.000000245 0.000000794 0.000002093 24 6 0.000000378 -0.000000253 -0.000002184 25 6 -0.000000660 0.000000368 0.000003957 26 6 0.000000845 -0.000000733 -0.000002862 27 6 -0.000000397 0.000000707 -0.000002193 28 6 0.000000160 -0.000000449 -0.000003036 29 6 -0.000000601 0.000000941 -0.000002085 30 6 -0.000000316 0.000000567 -0.000002999 31 6 -0.000000676 0.000000878 -0.000003101 32 1 0.000000595 -0.000000721 -0.000000571 33 1 0.000000529 -0.000000753 0.000000933 34 1 0.000000887 -0.000001458 0.000001050 35 1 -0.000000704 0.000001129 -0.000001328 36 1 -0.000000570 0.000000848 -0.000000882 37 1 -0.000000238 0.000000387 -0.000002099 38 1 -0.000000617 0.000000887 0.000001335 39 1 -0.000001138 0.000001604 0.000001406 40 1 0.000000453 -0.000000705 0.000002052 41 1 -0.000001498 0.000002013 0.000002275 42 1 0.000000965 -0.000001432 0.000003119 43 1 0.000001623 -0.000002072 -0.000002267 44 1 -0.000000567 0.000000690 0.000004269 45 1 0.000001060 -0.000001467 -0.000003050 46 1 -0.000000607 0.000000959 -0.000001459 47 1 0.000000605 -0.000000744 -0.000003602 48 1 -0.000001189 0.000001694 -0.000002067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004269 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000072 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 4.27D-11 DEPred=-3.63D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.32072381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52002 0.47998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 -0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 -0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.484464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632374 2.627218 2 9 0 -3.562716 -1.019389 1.751028 3 9 0 -6.953507 -0.906462 -1.481388 4 8 0 -0.769919 0.276129 -1.203121 5 7 0 -2.139453 1.986226 0.764316 6 7 0 1.556496 -1.068165 0.257567 7 7 0 -1.855721 2.696814 -0.348940 8 7 0 -3.727020 3.486208 0.631609 9 7 0 8.614127 0.926853 -1.746303 10 6 0 -1.497959 -0.215960 -0.101465 11 6 0 -0.872971 -1.582249 0.305329 12 6 0 -1.382472 0.793795 1.068546 13 6 0 -2.971773 -0.418662 -0.466349 14 6 0 -0.802244 -2.536018 -0.888550 15 6 0 0.489481 -1.405531 0.914393 16 6 0 -3.934363 -0.804111 0.467463 17 6 0 -3.417753 -0.207621 -1.772131 18 6 0 2.656133 -0.963918 1.077845 19 6 0 -5.274464 -0.974715 0.158354 20 6 0 -4.752259 -0.367605 -2.134343 21 6 0 -3.261641 2.458896 1.325456 22 6 0 2.412124 -1.233186 2.402277 23 6 0 -5.660249 -0.748765 -1.156405 24 6 0 3.943310 -0.572076 0.491431 25 6 0 -2.836585 3.584768 -0.383136 26 6 0 5.139769 -0.644757 1.221756 27 6 0 3.983327 -0.109711 -0.833256 28 6 0 6.342745 -0.258784 0.652451 29 6 0 5.180906 0.277421 -1.414435 30 6 0 6.368262 0.205829 -0.671541 31 6 0 7.606037 0.603040 -1.263877 32 1 0 -1.530802 -2.008693 1.069482 33 1 0 -0.332058 1.063931 1.199491 34 1 0 -1.766362 0.383443 2.001125 35 1 0 -0.133948 -2.135059 -1.652022 36 1 0 -1.794045 -2.674797 -1.326888 37 1 0 -0.424291 -3.510975 -0.570040 38 1 0 -0.985778 1.225713 -1.277564 39 1 0 -2.686395 0.084266 -2.517596 40 1 0 -5.988678 -1.270782 0.917953 41 1 0 -5.088638 -0.201825 -3.152057 42 1 0 -3.687839 2.036036 2.224125 43 1 0 3.095439 -1.208808 3.239825 44 1 0 -2.900926 4.328219 -1.165552 45 1 0 5.137317 -1.016745 2.241288 46 1 0 3.057954 -0.056531 -1.396689 47 1 0 7.264297 -0.319349 1.222355 48 1 0 5.204639 0.636853 -2.438253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545420 4.266741 6.301802 0.000000 5 N 4.998345 3.468861 6.048631 2.944633 0.000000 6 N 2.562168 5.332836 8.687362 3.058258 4.821425 7 N 5.869597 4.597158 6.344561 2.787168 1.350844 8 N 7.094659 4.645482 5.845556 4.734479 2.188133 9 N 9.345173 12.817748 15.677450 9.422250 11.093464 10 C 3.815709 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373536 2.395748 3.814270 12 C 3.593714 2.916656 6.358417 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834979 2.982940 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331036 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255424 9.944755 4.298645 5.639086 19 C 6.554956 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517132 5.730085 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040072 5.810713 23 C 7.506173 3.595281 1.342758 4.996791 4.854415 24 C 3.975696 7.624113 11.079009 5.079910 6.604497 25 C 7.016485 5.126420 6.190827 3.986299 2.087577 26 C 4.702662 8.726610 12.394466 6.453872 7.753605 27 C 4.966883 8.028001 10.984954 4.783201 6.665855 28 C 6.077045 9.995176 13.481953 7.370160 8.774979 29 C 6.285576 9.388972 12.192212 5.954576 7.826533 30 C 6.759459 10.295354 13.392631 7.158292 8.809808 31 C 8.183990 11.681736 14.639201 8.382553 10.049942 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241229 3.883499 7.410340 2.566105 2.075254 34 H 3.293696 2.292897 6.379516 3.357321 2.058593 35 H 4.400843 4.958016 6.931447 2.533732 5.181286 36 H 4.822373 3.916905 5.456274 3.126038 5.120310 37 H 3.893460 4.630882 7.088350 3.855178 5.911133 38 H 5.144991 4.566559 6.340465 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331853 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347285 5.199720 2.601035 4.762156 5.368727 42 H 5.781119 3.094366 5.749235 4.832965 2.128620 43 H 2.449357 6.825205 11.106871 6.073368 6.613659 44 H 7.958093 6.127097 6.627597 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959232 8.009411 46 H 4.893489 7.393814 10.047831 3.847173 5.987975 47 H 6.780615 10.862493 14.484505 8.413451 9.693090 48 H 7.109492 9.856963 12.293003 6.111548 8.124835 6 7 8 9 10 6 N 0.000000 7 N 5.117240 0.000000 8 N 6.985540 2.255300 0.000000 9 N 7.603009 10.709953 12.826093 0.000000 10 C 3.191372 2.945079 4.383167 10.308530 0.000000 11 C 2.483722 4.438947 5.825917 10.025458 1.556547 12 C 3.572410 2.419651 3.596792 10.386196 1.549796 13 C 4.631537 3.311427 4.126005 11.733788 1.531782 14 C 3.005300 5.365028 6.865305 10.069521 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501210 4.152559 4.298462 12.859300 2.570149 17 C 5.440897 3.591818 4.417916 12.085273 2.544956 18 C 1.375836 5.982766 7.794061 6.859192 4.382544 19 C 6.832320 5.042348 4.745354 14.146965 3.860726 20 C 6.783245 4.579112 4.853193 13.434525 3.840059 21 C 6.065888 2.199277 1.324150 12.361906 3.507354 22 C 2.314976 6.420950 7.943365 7.767968 4.753129 23 C 7.360893 5.196003 4.986919 14.384487 4.326827 24 C 2.449016 6.709741 8.678899 5.391732 5.485049 25 C 6.431131 1.323528 1.353623 11.833915 4.039404 26 C 3.734806 7.910124 9.799648 4.832235 6.781904 27 C 2.828080 6.496585 8.632839 4.832435 5.530941 28 C 4.870237 8.772296 10.743629 3.509834 7.876983 29 C 4.212189 7.516838 9.686783 3.509829 6.824556 30 C 5.063536 8.599010 10.694569 2.592083 7.898122 31 C 6.457914 9.733748 11.846675 1.163544 9.214375 32 H 3.327943 4.925372 5.933721 10.930034 2.141516 33 H 2.999949 2.717626 4.209000 9.419698 2.165625 34 H 4.023499 3.298860 3.917513 11.049572 2.202773 35 H 2.764488 5.292402 7.051509 9.268927 2.819166 36 H 4.039541 5.460256 6.747599 11.021698 2.763188 37 H 3.252041 6.374521 7.830233 10.137598 3.497063 38 H 3.752554 1.945065 4.033507 9.615987 1.929756 39 H 5.199207 3.495496 4.751169 11.358109 2.709281 40 H 7.576729 5.867553 5.275040 15.005658 4.724238 41 H 7.518902 5.168300 5.456346 13.820847 4.711611 42 H 6.403629 3.227065 2.154215 12.974319 3.908379 43 H 3.358867 7.255832 8.682852 7.738116 5.766219 44 H 7.142467 2.102567 2.149697 12.020940 4.873413 45 H 4.093907 8.330809 10.071947 5.636192 7.082136 46 H 2.452415 5.729126 7.918388 5.653347 4.739132 47 H 5.836997 9.733496 11.646472 3.491130 8.862298 48 H 4.845975 7.645741 9.864959 3.491060 7.149314 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827328 4.486852 17 C 3.561089 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404539 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851230 5.829258 20 C 4.740911 4.791953 2.440275 4.675108 6.152066 21 C 4.803879 2.523855 3.402194 5.991629 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062536 2.795182 5.183265 6.522171 24 C 4.924596 5.528347 6.982783 5.318054 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154004 6.680758 8.288422 6.583143 4.722121 27 C 5.200805 5.764110 6.971620 5.365791 4.115870 28 C 7.344291 7.807690 9.382831 7.655804 5.970289 29 C 6.562423 7.036318 8.237086 6.632502 5.501385 30 C 7.522430 7.965393 9.363138 7.679907 6.298551 31 C 8.895587 9.288158 10.656922 8.982969 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188153 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077375 35 H 2.164018 4.187898 3.522087 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786244 3.728876 39 H 3.746290 3.881245 2.131195 3.615205 4.907569 40 H 5.161665 5.049979 3.426969 5.635901 6.479561 41 H 5.624139 5.704420 3.426537 5.380065 7.007163 42 H 4.969633 2.862385 3.711731 6.238516 5.568643 43 H 4.949647 5.364379 7.153400 5.830686 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339661 6.867389 8.570085 6.883492 4.849143 46 H 4.547181 5.149546 6.111815 4.615971 3.709172 47 H 8.285589 8.719482 10.374908 8.627782 6.868244 48 H 7.027731 7.464067 8.476806 6.967878 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620630 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440337 4.090199 6.840834 4.147682 4.709699 22 C 6.648723 7.243268 1.373378 8.011594 8.523998 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709850 1.467735 9.232574 9.085671 25 C 4.603357 4.080352 7.279763 5.198591 4.728402 26 C 9.106823 9.076653 2.508191 10.473583 10.449518 27 C 8.053811 7.461036 2.478592 9.350840 8.835712 28 C 10.293228 10.057263 3.777470 11.649731 11.440156 29 C 9.370133 8.619754 3.758572 10.646890 9.980085 30 C 10.414480 9.856385 4.267149 11.731815 11.230967 31 C 11.754082 11.065235 5.695662 13.054476 12.426880 32 H 2.755096 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613344 5.446781 5.718560 34 H 2.909061 4.160999 4.714476 4.188936 5.155750 35 H 4.550472 3.809570 4.075327 5.572142 4.968433 36 H 3.361566 2.986909 5.339844 4.148438 3.837467 37 H 4.552376 4.617140 4.323428 5.521535 5.573071 38 H 3.982393 2.865928 4.858596 5.029570 4.178410 39 H 3.355177 1.084344 6.524453 3.870433 2.149154 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348593 4.590970 7.110532 3.981132 5.089865 43 H 7.567555 8.279116 2.219712 8.922194 9.548596 44 H 5.484117 4.605311 7.995026 5.958819 5.139724 45 H 9.245921 9.484273 2.740924 10.618172 10.833801 46 H 7.275056 6.488341 2.666107 8.525867 7.851136 47 H 11.234538 11.094396 4.655269 12.600878 12.476673 48 H 9.697470 8.689217 4.628206 10.915637 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711904 8.835275 0.000000 24 C 7.860898 2.536322 9.745508 0.000000 25 C 2.089868 7.649847 5.229773 8.000700 0.000000 26 C 8.956959 3.029839 11.059243 1.403628 9.169885 27 C 7.984193 3.768228 9.670127 1.403630 7.769361 28 C 10.004147 4.411477 12.148411 2.425153 10.005270 29 C 9.140155 4.951300 10.892671 2.426028 8.733973 30 C 10.089566 5.212499 12.076068 2.799649 9.809670 31 C 11.324985 6.617336 13.335414 4.228188 10.895630 32 H 4.797987 4.233724 4.857399 5.688929 5.924692 33 H 3.247191 3.775445 6.101289 4.632132 3.889984 34 H 2.645731 4.498239 5.139479 5.982687 4.132621 35 H 6.304940 4.871673 5.719043 4.864292 6.452189 36 H 5.961843 5.803169 4.322753 6.375340 6.415583 37 H 6.876250 4.697685 5.948855 5.370269 7.496910 38 H 3.670968 5.579710 5.075817 5.536904 3.128997 39 H 4.553990 7.206645 3.374994 7.310131 4.102681 40 H 4.638241 8.531009 2.164101 9.965666 5.933370 41 H 5.519554 9.390195 2.146743 9.746188 5.203551 42 H 1.080768 6.923085 4.803488 8.248570 3.149764 43 H 7.584809 1.081203 9.808188 2.945841 8.443526 44 H 3.135220 8.478628 5.778383 8.579163 1.081219 45 H 9.135717 2.738510 11.322701 2.164574 9.573120 46 H 7.326304 4.029114 8.748942 2.148171 7.002281 47 H 10.886903 5.076504 13.148642 3.409850 10.947491 48 H 9.442630 5.892870 11.027641 3.411086 8.807667 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732452 4.912438 6.826553 6.151746 7.009379 34 H 7.025614 6.429295 8.245543 7.742210 8.564274 35 H 6.188028 4.660940 7.125907 5.841591 6.979959 36 H 7.661228 6.340455 8.715632 7.574510 8.680480 37 H 6.510338 5.573596 7.606839 6.817857 7.743624 38 H 6.875143 5.164569 7.722431 6.240672 7.449117 39 H 8.704198 6.881847 9.575607 7.946616 9.241727 40 H 11.150181 10.190962 12.375727 11.515059 12.545950 41 H 11.133137 9.364073 12.047989 10.426531 11.729437 42 H 9.279982 8.532209 10.409081 9.746101 10.623545 43 H 2.927463 4.311188 4.259348 5.312267 5.292575 44 H 9.751026 8.197474 10.478128 9.043612 10.156574 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324299 3.300744 0.000000 34 H 9.927251 2.577938 1.778457 0.000000 35 H 8.219197 3.061658 4.289978 4.727908 0.000000 36 H 9.955387 2.501116 4.743215 4.519875 1.775655 37 H 9.049458 2.483797 4.906069 4.855773 1.774296 38 H 8.614360 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310801 4.507703 4.621127 3.491362 40 H 13.895606 4.521077 6.125969 4.662368 6.452102 41 H 12.859541 5.808990 6.569867 6.159167 5.525980 42 H 11.906774 4.727140 3.640896 2.544183 6.712131 43 H 6.626584 5.172264 4.590866 5.263720 5.934396 44 H 11.148224 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842580 5.943789 7.048332 6.647911 46 H 4.597579 5.563238 4.414496 5.917157 3.817553 47 H 2.673750 8.957177 7.721308 9.091380 8.142044 48 H 2.673390 8.041721 6.638569 8.268443 6.066479 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983680 4.822040 0.000000 39 H 3.134726 4.672884 2.394301 0.000000 40 H 4.960396 6.180210 6.006812 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501032 4.303223 42 H 6.195813 7.016227 4.496619 5.224578 4.234972 43 H 6.849164 5.674817 6.556679 8.261329 9.376360 44 H 7.091787 8.242652 3.647722 4.459281 6.724880 45 H 7.970244 6.712394 7.409672 9.223322 11.207298 46 H 5.513808 4.974189 4.243833 5.854383 9.416663 47 H 9.700533 8.515488 8.757886 10.637970 13.290570 48 H 7.822003 7.237371 6.325759 7.910756 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989456 0.000000 43 H 10.433086 7.587722 0.000000 44 H 5.408658 4.166922 9.274826 0.000000 45 H 11.589755 9.338263 2.281059 10.236627 0.000000 46 H 8.334830 7.936930 4.777699 7.401872 4.298911 47 H 13.105125 11.247252 4.716004 11.429512 2.459396 48 H 10.352026 10.137635 6.332121 8.997007 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357127445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814558196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3281 2864. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001385 -0.000001698 -0.000001414 2 9 0.000000863 -0.000001246 0.000001136 3 9 -0.000000603 0.000000883 0.000002744 4 8 -0.000000529 0.000000708 0.000000525 5 7 0.000000421 -0.000000670 0.000002451 6 7 0.000000402 -0.000000097 -0.000001599 7 7 -0.000000084 0.000000337 0.000002479 8 7 0.000000395 -0.000000609 0.000004050 9 7 -0.000000851 0.000001226 -0.000003430 10 6 0.000000023 0.000000036 0.000000593 11 6 0.000000105 -0.000000235 -0.000000751 12 6 0.000000564 -0.000000813 0.000001206 13 6 -0.000000101 0.000000301 0.000001121 14 6 -0.000000387 0.000000535 -0.000001279 15 6 0.000000264 -0.000000683 -0.000000908 16 6 0.000000140 -0.000000395 0.000001424 17 6 -0.000000925 0.000001132 0.000001366 18 6 0.000000593 -0.000000717 -0.000001632 19 6 0.000000039 -0.000000192 0.000001838 20 6 -0.000000999 0.000001329 0.000002100 21 6 0.000000346 -0.000000694 0.000003164 22 6 0.000001111 -0.000001572 -0.000002011 23 6 -0.000000545 0.000000694 0.000002148 24 6 0.000000290 -0.000000295 -0.000002176 25 6 -0.000000360 0.000000206 0.000003921 26 6 0.000000489 -0.000000750 -0.000002871 27 6 -0.000000427 0.000000548 -0.000001860 28 6 0.000000266 -0.000000428 -0.000002960 29 6 -0.000000768 0.000000984 -0.000002343 30 6 -0.000000344 0.000000494 -0.000002837 31 6 -0.000000399 0.000000995 -0.000003268 32 1 0.000000528 -0.000000744 -0.000000539 33 1 0.000000607 -0.000000798 0.000000894 34 1 0.000000919 -0.000001390 0.000001149 35 1 -0.000000733 0.000001099 -0.000001326 36 1 -0.000000590 0.000000849 -0.000000888 37 1 -0.000000216 0.000000365 -0.000002086 38 1 -0.000000644 0.000000871 0.000001339 39 1 -0.000001169 0.000001627 0.000001376 40 1 0.000000474 -0.000000705 0.000002031 41 1 -0.000001471 0.000002013 0.000002320 42 1 0.000001043 -0.000001563 0.000003129 43 1 0.000001498 -0.000002120 -0.000002329 44 1 -0.000000572 0.000000695 0.000004276 45 1 0.000001096 -0.000001403 -0.000003106 46 1 -0.000000642 0.000000944 -0.000001486 47 1 0.000000628 -0.000000712 -0.000003623 48 1 -0.000001132 0.000001660 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000053 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 9.09D-12 DEPred=-2.48D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.64165348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53365 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 -0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.895518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632326 2.627223 2 9 0 -3.562723 -1.019419 1.751014 3 9 0 -6.953492 -0.906478 -1.481425 4 8 0 -0.769916 0.276168 -1.203094 5 7 0 -2.139485 1.986225 0.764351 6 7 0 1.556506 -1.068156 0.257565 7 7 0 -1.855748 2.696834 -0.348891 8 7 0 -3.727079 3.486179 0.631637 9 7 0 8.614154 0.926764 -1.746337 10 6 0 -1.497962 -0.215942 -0.101452 11 6 0 -0.872963 -1.582231 0.305327 12 6 0 -1.382493 0.793799 1.068572 13 6 0 -2.971771 -0.418652 -0.466350 14 6 0 -0.802230 -2.535986 -0.888562 15 6 0 0.489487 -1.405509 0.914393 16 6 0 -3.934363 -0.804126 0.467449 17 6 0 -3.417743 -0.207595 -1.772132 18 6 0 2.656141 -0.963898 1.077845 19 6 0 -5.274460 -0.974739 0.158328 20 6 0 -4.752245 -0.367588 -2.134356 21 6 0 -3.261693 2.458866 1.325479 22 6 0 2.412127 -1.233146 2.402280 23 6 0 -5.660238 -0.748773 -1.156430 24 6 0 3.943321 -0.572075 0.491426 25 6 0 -2.836629 3.584769 -0.383091 26 6 0 5.139772 -0.644703 1.221770 27 6 0 3.983351 -0.109784 -0.833286 28 6 0 6.342752 -0.258752 0.652457 29 6 0 5.180934 0.277325 -1.414473 30 6 0 6.368281 0.205785 -0.671561 31 6 0 7.606061 0.602971 -1.263905 32 1 0 -1.530791 -2.008688 1.069476 33 1 0 -0.332084 1.063946 1.199528 34 1 0 -1.766385 0.383433 2.001145 35 1 0 -0.133941 -2.135012 -1.652032 36 1 0 -1.794031 -2.674772 -1.326898 37 1 0 -0.424265 -3.510942 -0.570064 38 1 0 -0.985785 1.225752 -1.277528 39 1 0 -2.686384 0.084311 -2.517588 40 1 0 -5.988677 -1.270825 0.917918 41 1 0 -5.088618 -0.201795 -3.152069 42 1 0 -3.687897 2.035986 2.224134 43 1 0 3.095439 -1.208761 3.239830 44 1 0 -2.900970 4.328230 -1.165497 45 1 0 5.137312 -1.016628 2.241324 46 1 0 3.057984 -0.056645 -1.396734 47 1 0 7.264297 -0.319276 1.222377 48 1 0 5.204676 0.636698 -2.438312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771410 4.686015 0.000000 4 O 4.545398 4.266740 6.301803 0.000000 5 N 4.998319 3.468862 6.048628 2.944632 0.000000 6 N 2.562168 5.332848 8.687363 3.058263 4.821455 7 N 5.869567 4.597162 6.344563 2.787170 1.350844 8 N 7.094636 4.645474 5.845529 4.734472 2.188133 9 N 9.345176 12.817778 15.677454 9.422270 11.093547 10 C 3.815695 2.887983 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373535 2.395747 3.814271 12 C 3.593689 2.916656 6.358416 2.409079 1.444807 13 C 4.998471 2.372098 4.137928 2.423578 2.826794 14 C 3.952765 4.109460 6.390994 2.829874 4.997077 15 C 1.749152 4.155647 7.834980 2.982933 4.293934 16 C 5.235165 1.353516 3.594958 3.737844 3.331036 17 C 6.233375 3.618374 3.615863 2.751149 3.588947 18 C 2.536710 6.255438 9.944757 4.298641 5.639108 19 C 6.554958 2.338523 2.347892 4.869205 4.354612 20 C 7.394578 4.115331 2.358433 4.140122 4.557352 21 C 5.884132 3.517125 5.730063 4.167350 1.340747 22 C 1.712500 6.014038 10.144195 5.040055 5.810709 23 C 7.506174 3.595282 1.342758 4.996792 4.854412 24 C 3.975697 7.624131 11.079012 5.079914 6.604538 25 C 7.016456 5.126418 6.190816 3.986295 2.087576 26 C 4.702662 8.726621 12.394467 6.453866 7.753619 27 C 4.966885 8.028030 10.984959 4.783227 6.665945 28 C 6.077046 9.995192 13.481954 7.370160 8.775009 29 C 6.285578 9.389003 12.192217 5.954603 7.826631 30 C 6.759461 10.295379 13.392634 7.158306 8.809876 31 C 8.183993 11.681764 14.639205 8.382571 10.050019 32 H 2.797392 2.360486 6.093246 3.311205 4.052524 33 H 3.241196 3.883500 7.410339 2.566103 2.075254 34 H 3.293677 2.292900 6.379517 3.357321 2.058593 35 H 4.400857 4.958005 6.931427 2.533733 5.181286 36 H 4.822383 3.916887 5.456260 3.126050 5.120308 37 H 3.893484 4.630876 7.088344 3.855179 5.911133 38 H 5.144964 4.566559 6.340466 0.976652 2.465485 39 H 6.427107 4.495236 4.501501 2.331855 3.832428 40 H 6.973155 2.577306 2.611602 5.841861 5.044624 41 H 8.347281 5.199720 2.601035 4.762157 5.368721 42 H 5.781102 3.094351 5.749206 4.832956 2.128620 43 H 2.449355 6.825214 11.106873 6.073349 6.613650 44 H 7.958063 6.127096 6.627587 4.578429 3.128764 45 H 4.435178 8.713840 12.651424 6.959216 8.009392 46 H 4.893491 7.393849 10.047837 3.847218 5.988096 47 H 6.780615 10.862505 14.484505 8.413445 9.693103 48 H 7.109495 9.857000 12.293009 6.111587 8.124960 6 7 8 9 10 6 N 0.000000 7 N 5.117266 0.000000 8 N 6.985568 2.255301 0.000000 9 N 7.603008 10.710035 12.826200 0.000000 10 C 3.191385 2.945080 4.383159 10.308555 0.000000 11 C 2.483722 4.438949 5.825911 10.025457 1.556548 12 C 3.572440 2.419652 3.596791 10.386258 1.549796 13 C 4.631544 3.311428 4.125988 11.733805 1.531782 14 C 3.005290 5.365031 6.865291 10.069494 2.546800 15 C 1.297597 4.891342 6.464363 8.861670 2.529222 16 C 5.501218 4.152562 4.298446 12.859320 2.570148 17 C 5.440900 3.591817 4.417891 12.085280 2.544956 18 C 1.375836 5.982781 7.794086 6.859193 4.382550 19 C 6.832326 5.042352 4.745335 14.146981 3.860725 20 C 6.783245 4.579111 4.853164 13.434528 3.840059 21 C 6.065918 2.199278 1.324149 12.362004 3.507346 22 C 2.314975 6.420938 7.943365 7.767971 4.753123 23 C 7.360895 5.196005 4.986893 14.384494 4.326827 24 C 2.449015 6.709777 8.678947 5.391733 5.485061 25 C 6.431157 1.323528 1.353623 11.834013 4.039400 26 C 3.734809 7.910129 9.799668 4.832236 6.781907 27 C 2.828075 6.496677 8.632941 4.832436 5.530971 28 C 4.870238 8.772319 10.743669 3.509834 7.876992 29 C 4.212185 7.516939 9.686898 3.509830 6.824586 30 C 5.063535 8.599076 10.694654 2.592084 7.898143 31 C 6.457914 9.733824 11.846773 1.163544 9.214399 32 H 3.327943 4.925373 5.933713 10.930032 2.141516 33 H 2.999987 2.717623 4.209003 9.419772 2.165625 34 H 4.023528 3.298860 3.917513 11.049634 2.202774 35 H 2.764481 5.292404 7.051495 9.268902 2.819164 36 H 4.039534 5.460261 6.747581 11.021674 2.763190 37 H 3.252019 6.374523 7.830222 10.137547 3.497063 38 H 3.752567 1.945067 4.033502 9.616028 1.929756 39 H 5.199208 3.495494 4.751144 11.358112 2.709282 40 H 7.576736 5.867557 5.275023 15.005677 4.724237 41 H 7.518900 5.168298 5.456315 13.820843 4.711611 42 H 6.403659 3.227065 2.154215 12.974417 3.908369 43 H 3.358867 7.255815 8.682850 7.738123 5.766211 44 H 7.142491 2.102567 2.149697 12.021041 4.873410 45 H 4.093913 8.330781 10.071931 5.636191 7.082129 46 H 2.452406 5.729257 7.918521 5.653348 4.739174 47 H 5.837000 9.733500 11.646494 3.491130 8.862301 48 H 4.845970 7.645877 9.865109 3.491061 7.149354 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520792 2.520283 0.000000 14 C 1.529713 3.905708 3.060764 0.000000 15 C 1.502818 2.892238 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395405 3.827318 4.486855 17 C 3.561090 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404560 5.861332 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851218 5.829261 20 C 4.740911 4.791951 2.440275 4.675102 6.152065 21 C 4.803874 2.523854 3.402179 5.991618 5.401272 22 C 3.912913 4.504045 6.154575 4.781121 2.437224 23 C 5.074385 5.062535 2.795183 5.183255 6.522172 24 C 4.924596 5.528382 6.982791 5.318042 3.578056 25 C 5.570260 3.465740 4.006567 6.469771 6.135910 26 C 6.154008 6.680771 8.288424 6.583148 4.722124 27 C 5.200801 5.764183 6.971639 5.365752 4.115868 28 C 7.344293 7.807716 9.382837 7.655801 5.970290 29 C 6.562418 7.036393 8.237106 6.632461 5.501383 30 C 7.522429 7.965446 9.363152 7.679885 6.298551 31 C 8.895586 9.288217 10.656938 8.982944 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845066 1.092469 3.455603 4.188158 2.618108 34 H 2.745512 1.088790 2.860914 4.219361 3.077385 35 H 2.164019 4.187900 3.522075 1.090998 2.739959 36 H 2.169371 4.235402 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703001 3.786246 3.728870 39 H 3.746292 3.881243 2.131196 3.615207 4.907566 40 H 5.161663 5.049980 3.426969 5.635888 6.479565 41 H 5.624139 5.704418 3.426537 5.380060 7.007160 42 H 4.969625 2.862383 3.711710 6.238500 5.568649 43 H 4.949647 5.364372 7.153396 5.830692 3.498193 44 H 6.419478 4.448488 4.798616 7.183236 6.978317 45 H 6.339669 6.867376 8.570081 6.883516 4.849149 46 H 4.547172 5.149644 6.111842 4.615910 3.709167 47 H 8.285593 8.719494 10.374910 8.627788 6.868247 48 H 7.027724 7.464162 8.476832 6.967824 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620638 6.751772 0.000000 19 C 1.385830 2.786141 7.983737 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440322 4.090178 6.840862 4.147664 4.709675 22 C 6.648727 7.243263 1.373377 8.011599 8.523994 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709852 1.467735 9.232583 9.085671 25 C 4.603351 4.080338 7.279782 5.198584 4.728387 26 C 9.106829 9.076650 2.508191 10.473589 10.449515 27 C 8.053832 7.461045 2.478592 9.350856 8.835716 28 C 10.293238 10.057261 3.777471 11.649739 11.440154 29 C 9.370155 8.619763 3.758572 10.646907 9.980089 30 C 10.414497 9.856390 4.267150 11.731828 11.230968 31 C 11.754101 11.065241 5.695663 13.054491 12.426882 32 H 2.755098 3.857364 4.315328 3.989273 4.830685 33 H 4.123354 4.468655 3.613370 5.446781 5.718557 34 H 2.909063 4.161000 4.714500 4.188938 5.155750 35 H 4.550458 3.809556 4.075327 5.572125 4.968416 36 H 3.361550 2.986911 5.339841 4.148421 3.837463 37 H 4.552371 4.617140 4.323417 5.521529 5.573069 38 H 3.982394 2.865927 4.858597 5.029571 4.178410 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869952 8.651743 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348570 4.590946 7.110563 3.981106 5.089837 43 H 7.567559 8.279109 2.219712 8.922199 9.548591 44 H 5.484113 4.605299 7.995041 5.958813 5.139710 45 H 9.245922 9.484268 2.740926 10.618174 10.833797 46 H 7.275082 6.488355 2.666107 8.525887 7.851143 47 H 11.234544 11.094392 4.655270 12.600884 12.476669 48 H 9.697497 8.689231 4.628206 10.915657 10.012056 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711882 8.835276 0.000000 24 C 7.860946 2.536322 9.745512 0.000000 25 C 2.089868 7.649839 5.229762 8.000741 0.000000 26 C 8.956981 3.029838 11.059244 1.403627 9.169895 27 C 7.984290 3.768232 9.670136 1.403630 7.769460 28 C 10.004187 4.411477 12.148413 2.425153 10.005300 29 C 9.140263 4.951304 10.892679 2.426029 8.734085 30 C 10.089646 5.212502 12.076074 2.799650 9.809746 31 C 11.325075 6.617340 13.335420 4.228189 10.895720 32 H 4.797979 4.233726 4.857404 5.688928 5.924689 33 H 3.247195 3.775438 6.101288 4.632176 3.889984 34 H 2.645732 4.498244 5.139481 5.982724 4.132621 35 H 6.304929 4.871681 5.719024 4.864284 6.452181 36 H 5.961826 5.803173 4.322741 6.375331 6.415578 37 H 6.876241 4.697691 5.948850 5.370243 7.496905 38 H 3.670963 5.579692 5.075818 5.536918 3.128994 39 H 4.553971 7.206636 3.374994 7.310130 4.102665 40 H 4.638226 8.531017 2.164101 9.965678 5.933366 41 H 5.519529 9.390189 2.146743 9.746184 5.203534 42 H 1.080768 6.923096 4.803459 8.248621 3.149764 43 H 7.584811 1.081203 9.808189 2.945844 8.443513 44 H 3.135220 8.478617 5.778374 8.579202 1.081218 45 H 9.135706 2.738507 11.322701 2.164575 9.573095 46 H 7.326429 4.029118 8.748953 2.148171 7.002416 47 H 10.886927 5.076503 13.148642 3.409850 10.947502 48 H 9.442765 5.892875 11.027652 3.411087 8.807817 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810291 6.134501 8.076438 7.512863 8.386325 33 H 5.732467 4.912529 6.826583 6.151840 7.009444 34 H 7.025631 6.429364 8.245571 7.742282 8.564328 35 H 6.188037 4.660900 7.125909 5.841549 6.979939 36 H 7.661234 6.340422 8.715631 7.574475 8.680462 37 H 6.510338 5.573530 7.606826 6.817789 7.743581 38 H 6.875139 5.164621 7.722437 6.240728 7.449149 39 H 8.704192 6.881853 9.575602 7.946622 9.241728 40 H 11.150190 10.190980 12.375738 11.515078 12.545965 41 H 11.133131 9.364072 12.047983 10.426528 11.729433 42 H 9.280009 8.532303 10.409126 9.746205 10.623626 43 H 2.927460 4.311196 4.259349 5.312276 5.292581 44 H 9.751033 8.197573 10.478156 9.043727 10.156651 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324370 3.300742 0.000000 34 H 9.927310 2.577936 1.778456 0.000000 35 H 8.219174 3.061659 4.289987 4.727911 0.000000 36 H 9.955365 2.501114 4.743219 4.519873 1.775655 37 H 9.049410 2.483799 4.906073 4.855776 1.774296 38 H 8.614398 4.033245 2.566965 3.473979 3.487209 39 H 10.381481 4.310808 4.507700 4.621127 3.491353 40 H 13.895624 4.521080 6.125970 4.662371 6.452085 41 H 12.859537 5.808997 6.569864 6.159167 5.525963 42 H 11.906865 4.727127 3.640902 2.544183 6.712116 43 H 6.626591 5.172265 4.590854 5.263720 5.934404 44 H 11.148315 6.857772 4.779966 5.184239 7.047459 45 H 4.583062 6.842588 5.943771 7.048325 6.647941 46 H 4.597579 5.563229 4.414618 5.917244 3.817483 47 H 2.673750 8.957180 7.721323 9.091397 8.142055 48 H 2.673390 8.041714 6.638684 8.268531 6.066419 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983690 4.822041 0.000000 39 H 3.134737 4.672887 2.394300 0.000000 40 H 4.960375 6.180202 6.006813 4.954214 0.000000 41 H 4.505682 6.274823 4.731283 2.501031 4.303222 42 H 6.195789 7.016213 4.496613 5.224557 4.234948 43 H 6.849168 5.674825 6.556658 8.261318 9.376369 44 H 7.091784 8.242647 3.647720 4.459265 6.724877 45 H 7.970267 6.712424 7.409649 9.223314 11.207303 46 H 5.513757 4.974094 4.243915 5.854395 9.416683 47 H 9.700540 8.515489 8.757881 10.637963 13.290578 48 H 7.821954 7.237281 6.325836 7.910767 11.840358 41 42 43 44 45 41 H 0.000000 42 H 5.989427 0.000000 43 H 10.433080 7.587732 0.000000 44 H 5.408641 4.166922 9.274810 0.000000 45 H 11.589749 9.338258 2.281046 10.236597 0.000000 46 H 8.334831 7.937046 4.777708 7.402009 4.298911 47 H 13.105117 11.247281 4.716002 11.429519 2.459395 48 H 10.352025 10.137764 6.332131 8.997164 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351695397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809125603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3019 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2443 937. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000979 -0.000001829 -0.000001701 2 9 0.000000715 -0.000001190 0.000000823 3 9 -0.000000888 0.000000843 0.000002684 4 8 -0.000000566 0.000000742 0.000000338 5 7 0.000000265 -0.000000684 0.000002396 6 7 0.000000019 -0.000000131 -0.000001156 7 7 -0.000000281 0.000000037 0.000002879 8 7 0.000000335 -0.000000175 0.000003839 9 7 -0.000000928 0.000001241 -0.000003410 10 6 0.000000023 -0.000000212 0.000000902 11 6 0.000000211 0.000000089 -0.000000460 12 6 0.000000614 -0.000000535 0.000001225 13 6 -0.000000328 0.000000281 0.000000847 14 6 -0.000000353 0.000000391 -0.000001296 15 6 0.000000718 -0.000000624 -0.000000993 16 6 0.000000261 -0.000000447 0.000001689 17 6 -0.000000766 0.000001088 0.000001615 18 6 0.000000154 -0.000000836 -0.000002285 19 6 0.000000202 -0.000000179 0.000001963 20 6 -0.000001149 0.000001313 0.000002031 21 6 0.000001129 -0.000001292 0.000003171 22 6 0.000001298 -0.000001555 -0.000001713 23 6 -0.000000248 0.000000783 0.000002127 24 6 0.000000329 -0.000000234 -0.000002253 25 6 -0.000000516 0.000000354 0.000003859 26 6 0.000000907 -0.000000736 -0.000002834 27 6 -0.000000373 0.000000722 -0.000002215 28 6 0.000000230 -0.000000401 -0.000003137 29 6 -0.000000593 0.000000935 -0.000002045 30 6 -0.000000346 0.000000551 -0.000002953 31 6 -0.000000666 0.000000884 -0.000003113 32 1 0.000000604 -0.000000719 -0.000000603 33 1 0.000000467 -0.000000771 0.000000925 34 1 0.000000914 -0.000001425 0.000001015 35 1 -0.000000722 0.000001107 -0.000001319 36 1 -0.000000578 0.000000845 -0.000000897 37 1 -0.000000243 0.000000383 -0.000002112 38 1 -0.000000572 0.000000872 0.000001295 39 1 -0.000001133 0.000001603 0.000001397 40 1 0.000000450 -0.000000702 0.000002047 41 1 -0.000001501 0.000002010 0.000002270 42 1 0.000000947 -0.000001438 0.000003138 43 1 0.000001715 -0.000002075 -0.000002147 44 1 -0.000000582 0.000000714 0.000004254 45 1 0.000001049 -0.000001495 -0.000003009 46 1 -0.000000602 0.000000957 -0.000001433 47 1 0.000000589 -0.000000751 -0.000003607 48 1 -0.000001189 0.000001690 -0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000085 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -4.55D-12 DEPred=-1.90D-11 R= 2.40D-01 Trust test= 2.40D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-9.12176375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38511 0.61489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53365 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 -0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.999329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632358 2.627219 2 9 0 -3.562718 -1.019403 1.751022 3 9 0 -6.953502 -0.906467 -1.481402 4 8 0 -0.769918 0.276143 -1.203111 5 7 0 -2.139465 1.986225 0.764329 6 7 0 1.556500 -1.068161 0.257566 7 7 0 -1.855731 2.696821 -0.348922 8 7 0 -3.727040 3.486199 0.631621 9 7 0 8.614136 0.926821 -1.746316 10 6 0 -1.497960 -0.215954 -0.101461 11 6 0 -0.872968 -1.582243 0.305328 12 6 0 -1.382480 0.793795 1.068556 13 6 0 -2.971773 -0.418659 -0.466350 14 6 0 -0.802238 -2.536007 -0.888555 15 6 0 0.489483 -1.405524 0.914393 16 6 0 -3.934363 -0.804118 0.467457 17 6 0 -3.417750 -0.207611 -1.772131 18 6 0 2.656135 -0.963911 1.077845 19 6 0 -5.274463 -0.974725 0.158344 20 6 0 -4.752255 -0.367597 -2.134348 21 6 0 -3.261659 2.458886 1.325465 22 6 0 2.412125 -1.233172 2.402278 23 6 0 -5.660245 -0.748767 -1.156415 24 6 0 3.943314 -0.572075 0.491429 25 6 0 -2.836600 3.584769 -0.383119 26 6 0 5.139769 -0.644734 1.221762 27 6 0 3.983336 -0.109741 -0.833268 28 6 0 6.342746 -0.258768 0.652455 29 6 0 5.180916 0.277383 -1.414450 30 6 0 6.368269 0.205813 -0.671549 31 6 0 7.606045 0.603015 -1.263888 32 1 0 -1.530798 -2.008692 1.069479 33 1 0 -0.332068 1.063936 1.199506 34 1 0 -1.766372 0.383438 2.001132 35 1 0 -0.133945 -2.135042 -1.652026 36 1 0 -1.794039 -2.674788 -1.326892 37 1 0 -0.424281 -3.510963 -0.570049 38 1 0 -0.985781 1.225727 -1.277551 39 1 0 -2.686391 0.084284 -2.517593 40 1 0 -5.988678 -1.270799 0.917940 41 1 0 -5.088632 -0.201811 -3.152061 42 1 0 -3.687859 2.036020 2.224130 43 1 0 3.095439 -1.208792 3.239827 44 1 0 -2.900940 4.328224 -1.165531 45 1 0 5.137314 -1.016695 2.241304 46 1 0 3.057966 -0.056579 -1.396708 47 1 0 7.264296 -0.319315 1.222365 48 1 0 5.204653 0.636790 -2.438277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545412 4.266741 6.301803 0.000000 5 N 4.998336 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058260 4.821435 7 N 5.869586 4.597161 6.344562 2.787169 1.350844 8 N 7.094651 4.645483 5.845549 4.734477 2.188133 9 N 9.345174 12.817759 15.677451 9.422257 11.093494 10 C 3.815704 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593705 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952757 4.109465 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233379 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255429 9.944756 4.298643 5.639093 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884146 3.517134 5.730079 4.167354 1.340747 22 C 1.712500 6.014033 10.144194 5.040066 5.810711 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624119 11.079010 5.079911 6.604511 25 C 7.016474 5.126422 6.190825 3.986298 2.087577 26 C 4.702662 8.726614 12.394466 6.453869 7.753608 27 C 4.966884 8.028012 10.984956 4.783212 6.665889 28 C 6.077045 9.995181 13.481953 7.370159 8.774988 29 C 6.285577 9.388984 12.192214 5.954586 7.826570 30 C 6.759460 10.295364 13.392632 7.158297 8.809832 31 C 8.183991 11.681747 14.639203 8.382559 10.049970 32 H 2.797389 2.360486 6.093243 3.311205 4.052525 33 H 3.241217 3.883500 7.410340 2.566106 2.075254 34 H 3.293690 2.292898 6.379515 3.357321 2.058593 35 H 4.400848 4.958011 6.931440 2.533732 5.181286 36 H 4.822377 3.916897 5.456270 3.126042 5.120310 37 H 3.893468 4.630878 7.088349 3.855179 5.911133 38 H 5.144981 4.566560 6.340465 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331854 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781114 3.094365 5.749227 4.832963 2.128620 43 H 2.449356 6.825209 11.106872 6.073361 6.613656 44 H 7.958082 6.127099 6.627595 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959225 8.009400 46 H 4.893490 7.393828 10.047834 3.847191 5.988023 47 H 6.780615 10.862497 14.484505 8.413448 9.693092 48 H 7.109494 9.856978 12.293005 6.111563 8.124883 6 7 8 9 10 6 N 0.000000 7 N 5.117249 0.000000 8 N 6.985550 2.255300 0.000000 9 N 7.603008 10.709982 12.826130 0.000000 10 C 3.191377 2.945079 4.383165 10.308539 0.000000 11 C 2.483722 4.438947 5.825916 10.025457 1.556547 12 C 3.572421 2.419652 3.596791 10.386219 1.549796 13 C 4.631539 3.311428 4.126001 11.733794 1.531782 14 C 3.005297 5.365029 6.865301 10.069510 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501213 4.152561 4.298460 12.859307 2.570149 17 C 5.440899 3.591817 4.417909 12.085276 2.544956 18 C 1.375836 5.982771 7.794069 6.859193 4.382546 19 C 6.832322 5.042350 4.745351 14.146971 3.860726 20 C 6.783246 4.579111 4.853184 13.434526 3.840059 21 C 6.065899 2.199278 1.324150 12.361941 3.507352 22 C 2.314976 6.420945 7.943364 7.767969 4.753126 23 C 7.360894 5.196003 4.986912 14.384490 4.326827 24 C 2.449015 6.709753 8.678915 5.391732 5.485053 25 C 6.431140 1.323528 1.353623 11.833949 4.039403 26 C 3.734807 7.910123 9.799652 4.832235 6.781904 27 C 2.828078 6.496620 8.632877 4.832435 5.530952 28 C 4.870237 8.772302 10.743640 3.509834 7.876986 29 C 4.212188 7.516876 9.686826 3.509830 6.824567 30 C 5.063535 8.599033 10.694599 2.592084 7.898130 31 C 6.457914 9.733775 11.846709 1.163544 9.214384 32 H 3.327943 4.925373 5.933720 10.930033 2.141516 33 H 2.999962 2.717626 4.209001 9.419726 2.165626 34 H 4.023510 3.298860 3.917513 11.049596 2.202773 35 H 2.764485 5.292403 7.051505 9.268917 2.819165 36 H 4.039538 5.460258 6.747595 11.021689 2.763189 37 H 3.252033 6.374522 7.830230 10.137579 3.497063 38 H 3.752559 1.945065 4.033506 9.616002 1.929756 39 H 5.199208 3.495494 4.751160 11.358110 2.709281 40 H 7.576731 5.867555 5.275038 15.005665 4.724238 41 H 7.518902 5.168298 5.456336 13.820846 4.711611 42 H 6.403640 3.227065 2.154215 12.974354 3.908377 43 H 3.358867 7.255826 8.682851 7.738118 5.766216 44 H 7.142475 2.102567 2.149697 12.020975 4.873412 45 H 4.093909 8.330795 10.071936 5.636192 7.082132 46 H 2.452412 5.729178 7.918440 5.653347 4.739149 47 H 5.836998 9.733494 11.646475 3.491131 8.862299 48 H 4.845973 7.645793 9.865016 3.491060 7.149330 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486853 17 C 3.561090 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404547 5.861330 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740912 4.791952 2.440275 4.675107 6.152066 21 C 4.803879 2.523855 3.402191 5.991627 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528360 6.982786 5.318049 3.578056 25 C 5.570262 3.465740 4.006574 6.469775 6.135909 26 C 6.154006 6.680762 8.288422 6.583145 4.722122 27 C 5.200803 5.764139 6.971628 5.365775 4.115869 28 C 7.344292 7.807699 9.382833 7.655804 5.970289 29 C 6.562421 7.036347 8.237093 6.632486 5.501384 30 C 7.522430 7.965413 9.363143 7.679898 6.298551 31 C 8.895587 9.288180 10.656928 8.982960 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745510 1.088790 2.860912 4.219360 3.077380 35 H 2.164019 4.187899 3.522083 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703001 3.786245 3.728874 39 H 3.746291 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635897 6.479563 41 H 5.624140 5.704419 3.426537 5.380065 7.007163 42 H 4.969632 2.862384 3.711726 6.238513 5.568646 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419479 4.448488 4.798622 7.183240 6.978317 45 H 6.339664 6.867382 8.570083 6.883502 4.849146 46 H 4.547177 5.149585 6.111826 4.615946 3.709170 47 H 8.285591 8.719485 10.374909 8.627785 6.868245 48 H 7.027728 7.464104 8.476816 6.967856 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751773 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440335 4.090192 6.840844 4.147678 4.709691 22 C 6.648724 7.243267 1.373378 8.011596 8.523997 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881130 7.709851 1.467735 9.232577 9.085672 25 C 4.603357 4.080348 7.279769 5.198591 4.728397 26 C 9.106825 9.076652 2.508191 10.473585 10.449517 27 C 8.053819 7.461040 2.478592 9.350846 8.835714 28 C 10.293231 10.057262 3.777471 11.649734 11.440156 29 C 9.370141 8.619757 3.758572 10.646897 9.980087 30 C 10.414486 9.856387 4.267150 11.731820 11.230967 31 C 11.754089 11.065238 5.695663 13.054482 12.426881 32 H 2.755096 3.857361 4.315327 3.989271 4.830682 33 H 4.123354 4.468656 3.613353 5.446781 5.718559 34 H 2.909061 4.160998 4.714486 4.188935 5.155749 35 H 4.550467 3.809566 4.075327 5.572136 4.968428 36 H 3.361560 2.986911 5.339842 4.148432 3.837467 37 H 4.552374 4.617141 4.323424 5.521533 5.573072 38 H 3.982394 2.865928 4.858596 5.029570 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348588 4.590963 7.110543 3.981126 5.089856 43 H 7.567557 8.279114 2.219712 8.922196 9.548595 44 H 5.484118 4.605307 7.995030 5.958819 5.139719 45 H 9.245921 9.484271 2.740925 10.618172 10.833800 46 H 7.275066 6.488347 2.666107 8.525875 7.851139 47 H 11.234540 11.094395 4.655269 12.600880 12.476672 48 H 9.697481 8.689223 4.628207 10.915645 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711898 8.835276 0.000000 24 C 7.860915 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229770 8.000713 0.000000 26 C 8.956964 3.029838 11.059243 1.403627 9.169885 27 C 7.984230 3.768230 9.670131 1.403630 7.769399 28 C 10.004159 4.411477 12.148412 2.425153 10.005278 29 C 9.140196 4.951302 10.892674 2.426029 8.734015 30 C 10.089595 5.212500 12.076070 2.799649 9.809696 31 C 11.325017 6.617338 13.335416 4.228188 10.895662 32 H 4.797986 4.233725 4.857402 5.688929 5.924691 33 H 3.247192 3.775442 6.101288 4.632148 3.889984 34 H 2.645731 4.498242 5.139478 5.982701 4.132621 35 H 6.304937 4.871676 5.719037 4.864289 6.452187 36 H 5.961839 5.803171 4.322750 6.375337 6.415583 37 H 6.876248 4.697687 5.948855 5.370259 7.496909 38 H 3.670967 5.579703 5.075817 5.536909 3.128996 39 H 4.553983 7.206642 3.374994 7.310131 4.102675 40 H 4.638239 8.531012 2.164101 9.965671 5.933371 41 H 5.519545 9.390194 2.146743 9.746187 5.203545 42 H 1.080768 6.923089 4.803480 8.248589 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443521 44 H 3.135220 8.478623 5.778381 8.579176 1.081218 45 H 9.135709 2.738508 11.322701 2.164574 9.573106 46 H 7.326353 4.029116 8.748947 2.148171 7.002334 47 H 10.886908 5.076504 13.148642 3.409850 10.947490 48 H 9.442682 5.892872 11.027645 3.411086 8.807724 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512866 8.386326 33 H 5.732456 4.912474 6.826563 6.151783 7.009403 34 H 7.025620 6.429322 8.245554 7.742239 8.564295 35 H 6.188032 4.660924 7.125908 5.841574 6.979951 36 H 7.661231 6.340441 8.715632 7.574496 8.680473 37 H 6.510339 5.573570 7.606835 6.817830 7.743608 38 H 6.875140 5.164589 7.722432 6.240693 7.449128 39 H 8.704196 6.881850 9.575605 7.946618 9.241727 40 H 11.150184 10.190969 12.375731 11.515066 12.545955 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279989 8.532245 10.409095 9.746140 10.623574 43 H 2.927462 4.311192 4.259348 5.312271 5.292578 44 H 9.751024 8.197511 10.478135 9.043654 10.156600 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324326 3.300742 0.000000 34 H 9.927274 2.577937 1.778457 0.000000 35 H 8.219188 3.061659 4.289982 4.727909 0.000000 36 H 9.955378 2.501115 4.743216 4.519874 1.775655 37 H 9.049440 2.483798 4.906070 4.855774 1.774296 38 H 8.614374 4.033245 2.566968 3.473979 3.487209 39 H 10.381479 4.310804 4.507702 4.621126 3.491361 40 H 13.895613 4.521078 6.125969 4.662368 6.452096 41 H 12.859540 5.808993 6.569866 6.159166 5.525976 42 H 11.906807 4.727137 3.640898 2.544183 6.712127 43 H 6.626587 5.172264 4.590861 5.263722 5.934398 44 H 11.148255 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842583 5.943779 7.048328 6.647923 46 H 4.597579 5.563234 4.414545 5.917192 3.817524 47 H 2.673750 8.957178 7.721312 9.091386 8.142049 48 H 2.673390 8.041718 6.638614 8.268478 6.066455 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134731 4.672887 2.394300 0.000000 40 H 4.960388 6.180207 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303222 42 H 6.195807 7.016224 4.496617 5.224571 4.234968 43 H 6.849166 5.674820 6.556671 8.261325 9.376363 44 H 7.091787 8.242651 3.647721 4.459275 6.724882 45 H 7.970254 6.712408 7.409661 9.223319 11.207299 46 H 5.513787 4.974151 4.243866 5.854388 9.416671 47 H 9.700536 8.515491 8.757882 10.637968 13.290572 48 H 7.821983 7.237336 6.325789 7.910761 11.840344 41 42 43 44 45 41 H 0.000000 42 H 5.989447 0.000000 43 H 10.433085 7.587726 0.000000 44 H 5.408652 4.166922 9.274820 0.000000 45 H 11.589753 9.338257 2.281053 10.236611 0.000000 46 H 8.334831 7.936976 4.777703 7.401926 4.298911 47 H 13.105122 11.247259 4.716003 11.429510 2.459395 48 H 10.352027 10.137685 6.332126 8.997067 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353990530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811421213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 836. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3357 2801. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001254 -0.000001740 -0.000001473 2 9 0.000000831 -0.000001220 0.000001032 3 9 -0.000000720 0.000000871 0.000002711 4 8 -0.000000587 0.000000763 0.000000533 5 7 0.000000221 -0.000000528 0.000002421 6 7 0.000000145 -0.000000156 -0.000001444 7 7 -0.000000154 0.000000162 0.000002712 8 7 0.000000230 -0.000000497 0.000004149 9 7 -0.000000833 0.000001241 -0.000003438 10 6 -0.000000039 -0.000000015 0.000000643 11 6 0.000000154 -0.000000176 -0.000000615 12 6 0.000000529 -0.000000709 0.000001213 13 6 -0.000000258 0.000000257 0.000001095 14 6 -0.000000373 0.000000544 -0.000001284 15 6 0.000000465 -0.000000632 -0.000001058 16 6 0.000000265 -0.000000355 0.000001311 17 6 -0.000000774 0.000001105 0.000001597 18 6 0.000000485 -0.000000717 -0.000001911 19 6 0.000000132 -0.000000192 0.000001916 20 6 -0.000000992 0.000001346 0.000002017 21 6 0.000000728 -0.000001012 0.000003190 22 6 0.000001157 -0.000001583 -0.000001849 23 6 -0.000000517 0.000000687 0.000002225 24 6 0.000000313 -0.000000271 -0.000002213 25 6 -0.000000217 0.000000244 0.000003712 26 6 0.000000625 -0.000000751 -0.000002834 27 6 -0.000000386 0.000000600 -0.000001966 28 6 0.000000298 -0.000000360 -0.000003156 29 6 -0.000000607 0.000000976 -0.000002216 30 6 -0.000000294 0.000000527 -0.000002889 31 6 -0.000000667 0.000000902 -0.000003138 32 1 0.000000563 -0.000000740 -0.000000579 33 1 0.000000549 -0.000000802 0.000000898 34 1 0.000000958 -0.000001367 0.000001087 35 1 -0.000000749 0.000001078 -0.000001311 36 1 -0.000000574 0.000000844 -0.000000892 37 1 -0.000000221 0.000000358 -0.000002097 38 1 -0.000000593 0.000000826 0.000001311 39 1 -0.000001184 0.000001617 0.000001364 40 1 0.000000456 -0.000000701 0.000002021 41 1 -0.000001492 0.000002012 0.000002286 42 1 0.000001038 -0.000001500 0.000003080 43 1 0.000001580 -0.000002113 -0.000002238 44 1 -0.000000597 0.000000742 0.000004244 45 1 0.000001075 -0.000001436 -0.000003071 46 1 -0.000000656 0.000000944 -0.000001463 47 1 0.000000592 -0.000000729 -0.000003618 48 1 -0.000001159 0.000001657 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000020 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -3.46D-11 DEPred=-3.00D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.23227698D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 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0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 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-0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.541102D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632350 2.627220 2 9 0 -3.562720 -1.019408 1.751019 3 9 0 -6.953499 -0.906469 -1.481409 4 8 0 -0.769918 0.276150 -1.203107 5 7 0 -2.139471 1.986225 0.764336 6 7 0 1.556501 -1.068160 0.257566 7 7 0 -1.855736 2.696824 -0.348913 8 7 0 -3.727049 3.486195 0.631628 9 7 0 8.614141 0.926804 -1.746322 10 6 0 -1.497961 -0.215951 -0.101459 11 6 0 -0.872967 -1.582240 0.305327 12 6 0 -1.382484 0.793796 1.068560 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.536001 -0.888558 15 6 0 0.489484 -1.405520 0.914392 16 6 0 -3.934363 -0.804121 0.467454 17 6 0 -3.417748 -0.207606 -1.772132 18 6 0 2.656137 -0.963907 1.077844 19 6 0 -5.274462 -0.974729 0.158339 20 6 0 -4.752252 -0.367594 -2.134351 21 6 0 -3.261667 2.458881 1.325471 22 6 0 2.412126 -1.233165 2.402278 23 6 0 -5.660243 -0.748768 -1.156419 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836607 3.584770 -0.383109 26 6 0 5.139769 -0.644720 1.221766 27 6 0 3.983341 -0.109757 -0.833275 28 6 0 6.342747 -0.258759 0.652457 29 6 0 5.180922 0.277362 -1.414458 30 6 0 6.368272 0.205805 -0.671552 31 6 0 7.606049 0.603003 -1.263892 32 1 0 -1.530796 -2.008692 1.069478 33 1 0 -0.332073 1.063938 1.199512 34 1 0 -1.766375 0.383436 2.001135 35 1 0 -0.133943 -2.135034 -1.652028 36 1 0 -1.794037 -2.674783 -1.326895 37 1 0 -0.424277 -3.510957 -0.570054 38 1 0 -0.985782 1.225734 -1.277544 39 1 0 -2.686389 0.084292 -2.517592 40 1 0 -5.988678 -1.270807 0.917933 41 1 0 -5.088628 -0.201805 -3.152063 42 1 0 -3.687868 2.036011 2.224133 43 1 0 3.095439 -1.208784 3.239827 44 1 0 -2.900948 4.328227 -1.165519 45 1 0 5.137312 -1.016668 2.241312 46 1 0 3.057972 -0.056605 -1.396718 47 1 0 7.264295 -0.319296 1.222371 48 1 0 5.204661 0.636756 -2.438289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545408 4.266740 6.301803 0.000000 5 N 4.998331 3.468863 6.048630 2.944633 0.000000 6 N 2.562168 5.332842 8.687363 3.058261 4.821440 7 N 5.869581 4.597161 6.344562 2.787169 1.350844 8 N 7.094646 4.645482 5.845545 4.734476 2.188133 9 N 9.345174 12.817764 15.677452 9.422261 11.093509 10 C 3.815701 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593700 2.916657 6.358416 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826795 14 C 3.952759 4.109464 6.391001 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982936 4.293932 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255431 9.944756 4.298643 5.639097 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557354 21 C 5.884141 3.517132 5.730076 4.167354 1.340747 22 C 1.712500 6.014034 10.144194 5.040063 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624123 11.079011 5.079912 6.604519 25 C 7.016469 5.126422 6.190823 3.986297 2.087577 26 C 4.702662 8.726615 12.394467 6.453868 7.753608 27 C 4.966885 8.028018 10.984958 4.783217 6.665907 28 C 6.077046 9.995184 13.481954 7.370159 8.774992 29 C 6.285577 9.388990 12.192215 5.954592 7.826589 30 C 6.759460 10.295368 13.392633 7.158300 8.809844 31 C 8.183991 11.681751 14.639203 8.382563 10.049984 32 H 2.797390 2.360486 6.093244 3.311205 4.052524 33 H 3.241211 3.883500 7.410339 2.566105 2.075254 34 H 3.293686 2.292898 6.379516 3.357321 2.058593 35 H 4.400850 4.958010 6.931437 2.533733 5.181286 36 H 4.822378 3.916895 5.456268 3.126044 5.120309 37 H 3.893472 4.630877 7.088348 3.855179 5.911134 38 H 5.144977 4.566560 6.340466 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044625 41 H 8.347284 5.199720 2.601035 4.762156 5.368723 42 H 5.781110 3.094363 5.749224 4.832962 2.128620 43 H 2.449356 6.825210 11.106873 6.073358 6.613654 44 H 7.958077 6.127099 6.627594 4.578431 3.128764 45 H 4.435178 8.713837 12.651423 6.959222 8.009394 46 H 4.893491 7.393835 10.047836 3.847201 5.988048 47 H 6.780615 10.862498 14.484504 8.413446 9.693092 48 H 7.109494 9.856985 12.293007 6.111571 8.124909 6 7 8 9 10 6 N 0.000000 7 N 5.117253 0.000000 8 N 6.985555 2.255301 0.000000 9 N 7.603008 10.709998 12.826149 0.000000 10 C 3.191379 2.945079 4.383164 10.308544 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572426 2.419651 3.596791 10.386230 1.549796 13 C 4.631541 3.311428 4.125999 11.733797 1.531782 14 C 3.005295 5.365029 6.865300 10.069505 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298458 12.859311 2.570148 17 C 5.440899 3.591817 4.417906 12.085277 2.544956 18 C 1.375836 5.982774 7.794073 6.859193 4.382547 19 C 6.832323 5.042351 4.745348 14.146974 3.860726 20 C 6.783246 4.579110 4.853181 13.434527 3.840059 21 C 6.065904 2.199278 1.324150 12.361958 3.507351 22 C 2.314976 6.420943 7.943364 7.767970 4.753125 23 C 7.360894 5.196003 4.986909 14.384491 4.326827 24 C 2.449015 6.709760 8.678923 5.391732 5.485056 25 C 6.431144 1.323528 1.353623 11.833967 4.039403 26 C 3.734808 7.910122 9.799653 4.832235 6.781904 27 C 2.828077 6.496639 8.632898 4.832435 5.530958 28 C 4.870238 8.772305 10.743645 3.509834 7.876987 29 C 4.212187 7.516897 9.686848 3.509830 6.824574 30 C 5.063535 8.599045 10.694613 2.592084 7.898133 31 C 6.457914 9.733789 11.846726 1.163544 9.214388 32 H 3.327943 4.925373 5.933719 10.930033 2.141516 33 H 2.999969 2.717625 4.209001 9.419739 2.165626 34 H 4.023515 3.298860 3.917513 11.049607 2.202773 35 H 2.764484 5.292403 7.051504 9.268912 2.819165 36 H 4.039537 5.460259 6.747592 11.021684 2.763189 37 H 3.252029 6.374522 7.830229 10.137570 3.497063 38 H 3.752561 1.945066 4.033506 9.616009 1.929756 39 H 5.199208 3.495494 4.751158 11.358110 2.709281 40 H 7.576733 5.867555 5.275036 15.005668 4.724237 41 H 7.518902 5.168297 5.456332 13.820845 4.711611 42 H 6.403645 3.227065 2.154215 12.974371 3.908376 43 H 3.358867 7.255823 8.682850 7.738120 5.766215 44 H 7.142479 2.102567 2.149697 12.020994 4.873412 45 H 4.093911 8.330787 10.071929 5.636192 7.082130 46 H 2.452410 5.729205 7.918468 5.653347 4.739158 47 H 5.836999 9.733492 11.646475 3.491131 8.862299 48 H 4.845972 7.645821 9.865046 3.491060 7.149338 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060767 0.000000 15 C 1.502818 2.892235 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827323 4.486854 17 C 3.561091 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404550 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851224 5.829260 20 C 4.740912 4.791952 2.440275 4.675106 6.152066 21 C 4.803878 2.523854 3.402189 5.991625 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183260 6.522172 24 C 4.924596 5.528366 6.982788 5.318047 3.578056 25 C 5.570262 3.465740 4.006573 6.469775 6.135909 26 C 6.154007 6.680763 8.288422 6.583147 4.722123 27 C 5.200802 5.764153 6.971632 5.365767 4.115869 28 C 7.344292 7.807702 9.382834 7.655804 5.970290 29 C 6.562420 7.036361 8.237098 6.632478 5.501384 30 C 7.522429 7.965422 9.363146 7.679894 6.298551 31 C 8.895586 9.288190 10.656931 8.982955 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188156 2.618104 34 H 2.745510 1.088790 2.860912 4.219360 3.077381 35 H 2.164019 4.187899 3.522081 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615207 4.907568 40 H 5.161664 5.049980 3.426969 5.635894 6.479563 41 H 5.624140 5.704418 3.426537 5.380064 7.007162 42 H 4.969630 2.862384 3.711723 6.238510 5.568647 43 H 4.949647 5.364375 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798621 7.183239 6.978317 45 H 6.339666 6.867377 8.570082 6.883508 4.849147 46 H 4.547175 5.149605 6.111832 4.615933 3.709169 47 H 8.285592 8.719485 10.374908 8.627787 6.868246 48 H 7.027726 7.464123 8.476822 6.967845 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620634 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440333 4.090190 6.840848 4.147676 4.709689 22 C 6.648725 7.243266 1.373378 8.011597 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709851 1.467735 9.232579 9.085672 25 C 4.603356 4.080346 7.279772 5.198590 4.728395 26 C 9.106826 9.076651 2.508191 10.473586 10.449517 27 C 8.053824 7.461042 2.478592 9.350850 8.835715 28 C 10.293233 10.057262 3.777471 11.649735 11.440155 29 C 9.370145 8.619759 3.758572 10.646900 9.980088 30 C 10.414489 9.856388 4.267150 11.731822 11.230967 31 C 11.754092 11.065239 5.695663 13.054484 12.426881 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613358 5.446781 5.718558 34 H 2.909061 4.160998 4.714490 4.188936 5.155749 35 H 4.550465 3.809564 4.075327 5.572134 4.968426 36 H 3.361557 2.986911 5.339842 4.148430 3.837466 37 H 4.552373 4.617141 4.323422 5.521532 5.573072 38 H 3.982394 2.865928 4.858596 5.029571 4.178410 39 H 3.355178 1.084343 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651738 1.083858 3.414817 41 H 3.846559 2.167045 8.857443 3.404513 1.084608 42 H 3.348586 4.590960 7.110548 3.981123 5.089853 43 H 7.567558 8.279112 2.219712 8.922197 9.548594 44 H 5.484117 4.605306 7.995033 5.958818 5.139717 45 H 9.245920 9.484269 2.740925 10.618172 10.833799 46 H 7.275072 6.488350 2.666107 8.525879 7.851141 47 H 11.234541 11.094393 4.655269 12.600881 12.476671 48 H 9.697486 8.689226 4.628207 10.915649 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711895 8.835276 0.000000 24 C 7.860923 2.536322 9.745510 0.000000 25 C 2.089868 7.649842 5.229769 8.000721 0.000000 26 C 8.956966 3.029838 11.059243 1.403627 9.169885 27 C 7.984249 3.768231 9.670133 1.403630 7.769419 28 C 10.004164 4.411477 12.148412 2.425153 10.005281 29 C 9.140216 4.951303 10.892676 2.426029 8.734037 30 C 10.089608 5.212501 12.076071 2.799649 9.809710 31 C 11.325032 6.617338 13.335417 4.228188 10.895678 32 H 4.797984 4.233725 4.857403 5.688928 5.924691 33 H 3.247192 3.775441 6.101288 4.632156 3.889984 34 H 2.645731 4.498242 5.139479 5.982708 4.132621 35 H 6.304936 4.871677 5.719034 4.864287 6.452186 36 H 5.961837 5.803171 4.322748 6.375335 6.415582 37 H 6.876247 4.697688 5.948854 5.370255 7.496908 38 H 3.670966 5.579700 5.075817 5.536911 3.128996 39 H 4.553981 7.206640 3.374994 7.310131 4.102673 40 H 4.638237 8.531014 2.164101 9.965673 5.933371 41 H 5.519542 9.390193 2.146743 9.746186 5.203543 42 H 1.080768 6.923090 4.803477 8.248597 3.149764 43 H 7.584809 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478621 5.778380 8.579183 1.081219 45 H 9.135703 2.738507 11.322701 2.164575 9.573098 46 H 7.326379 4.029117 8.748949 2.148171 7.002362 47 H 10.886909 5.076503 13.148642 3.409850 10.947489 48 H 9.442709 5.892873 11.027648 3.411086 8.807755 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732457 4.912492 6.826567 6.151801 7.009415 34 H 7.025621 6.429335 8.245557 7.742252 8.564304 35 H 6.188034 4.660915 7.125909 5.841565 6.979948 36 H 7.661233 6.340434 8.715633 7.574489 8.680470 37 H 6.510341 5.573557 7.606835 6.817817 7.743600 38 H 6.875138 5.164600 7.722432 6.240704 7.449134 39 H 8.704195 6.881851 9.575604 7.946620 9.241727 40 H 11.150185 10.190972 12.375733 11.515070 12.545958 41 H 11.133134 9.364073 12.047986 10.426530 11.729435 42 H 9.279992 8.532263 10.409101 9.746160 10.623588 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751024 8.197531 10.478138 9.043677 10.156614 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324338 3.300742 0.000000 34 H 9.927284 2.577936 1.778457 0.000000 35 H 8.219184 3.061659 4.289983 4.727909 0.000000 36 H 9.955374 2.501115 4.743217 4.519873 1.775655 37 H 9.049432 2.483798 4.906071 4.855774 1.774296 38 H 8.614380 4.033245 2.566967 3.473979 3.487209 39 H 10.381479 4.310805 4.507701 4.621126 3.491359 40 H 13.895616 4.521079 6.125970 4.662369 6.452093 41 H 12.859539 5.808995 6.569866 6.159166 5.525973 42 H 11.906822 4.727135 3.640898 2.544183 6.712125 43 H 6.626588 5.172264 4.590859 5.263721 5.934400 44 H 11.148272 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842585 5.943773 7.048324 6.647930 46 H 4.597579 5.563232 4.414570 5.917210 3.817509 47 H 2.673750 8.957179 7.721312 9.091387 8.142052 48 H 2.673390 8.041716 6.638637 8.268495 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983685 4.822041 0.000000 39 H 3.134733 4.672887 2.394300 0.000000 40 H 4.960385 6.180206 6.006813 4.954214 0.000000 41 H 4.505685 6.274825 4.731283 2.501031 4.303223 42 H 6.195804 7.016222 4.496617 5.224569 4.234965 43 H 6.849166 5.674821 6.556667 8.261323 9.376365 44 H 7.091787 8.242651 3.647722 4.459273 6.724881 45 H 7.970260 6.712416 7.409655 9.223317 11.207300 46 H 5.513776 4.974131 4.243883 5.854391 9.416675 47 H 9.700539 8.515493 8.757880 10.637966 13.290573 48 H 7.821973 7.237318 6.325805 7.910763 11.840349 41 42 43 44 45 41 H 0.000000 42 H 5.989444 0.000000 43 H 10.433083 7.587726 0.000000 44 H 5.408650 4.166922 9.274817 0.000000 45 H 11.589752 9.338252 2.281049 10.236602 0.000000 46 H 8.334832 7.937000 4.777706 7.401955 4.298911 47 H 13.105121 11.247261 4.716002 11.429508 2.459395 48 H 10.352027 10.137711 6.332128 8.997099 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352840947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810271587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2984 210. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001196 -0.000001762 -0.000001509 2 9 0.000000824 -0.000001218 0.000001016 3 9 -0.000000708 0.000000873 0.000002719 4 8 -0.000000566 0.000000764 0.000000500 5 7 0.000000328 -0.000000613 0.000002375 6 7 0.000000124 -0.000000146 -0.000001363 7 7 -0.000000211 0.000000162 0.000002720 8 7 0.000000281 -0.000000394 0.000004040 9 7 -0.000000821 0.000001260 -0.000003446 10 6 0.000000008 -0.000000027 0.000000679 11 6 0.000000188 -0.000000139 -0.000000576 12 6 0.000000535 -0.000000690 0.000001205 13 6 -0.000000215 0.000000277 0.000001070 14 6 -0.000000370 0.000000518 -0.000001285 15 6 0.000000520 -0.000000624 -0.000001066 16 6 0.000000216 -0.000000391 0.000001452 17 6 -0.000000833 0.000001109 0.000001507 18 6 0.000000421 -0.000000737 -0.000001976 19 6 0.000000111 -0.000000183 0.000001897 20 6 -0.000001037 0.000001328 0.000002041 21 6 0.000000739 -0.000001000 0.000003174 22 6 0.000001203 -0.000001573 -0.000001848 23 6 -0.000000468 0.000000710 0.000002175 24 6 0.000000282 -0.000000277 -0.000002224 25 6 -0.000000304 0.000000247 0.000003780 26 6 0.000000707 -0.000000758 -0.000002820 27 6 -0.000000381 0.000000638 -0.000002032 28 6 0.000000303 -0.000000354 -0.000003222 29 6 -0.000000563 0.000000976 -0.000002144 30 6 -0.000000258 0.000000546 -0.000002915 31 6 -0.000000772 0.000000857 -0.000003083 32 1 0.000000552 -0.000000739 -0.000000580 33 1 0.000000547 -0.000000805 0.000000898 34 1 0.000000940 -0.000001386 0.000001096 35 1 -0.000000742 0.000001084 -0.000001317 36 1 -0.000000587 0.000000841 -0.000000898 37 1 -0.000000225 0.000000363 -0.000002097 38 1 -0.000000605 0.000000824 0.000001320 39 1 -0.000001167 0.000001614 0.000001365 40 1 0.000000459 -0.000000696 0.000002026 41 1 -0.000001483 0.000002007 0.000002301 42 1 0.000001009 -0.000001510 0.000003131 43 1 0.000001598 -0.000002109 -0.000002226 44 1 -0.000000593 0.000000712 0.000004269 45 1 0.000001067 -0.000001463 -0.000003059 46 1 -0.000000653 0.000000955 -0.000001446 47 1 0.000000576 -0.000000747 -0.000003619 48 1 -0.000001177 0.000001675 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004269 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000031 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 Trust test= 0.00D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.76058057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 -0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 -0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 -0.00000 0.00000 0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00001 0.00001 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00000 0.00000 -1.01152 D11 1.06849 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0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.190156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632386 2.627217 2 9 0 -3.562715 -1.019387 1.751030 3 9 0 -6.953511 -0.906457 -1.481380 4 8 0 -0.769920 0.276119 -1.203127 5 7 0 -2.139446 1.986225 0.764308 6 7 0 1.556494 -1.068166 0.257568 7 7 0 -1.855715 2.696809 -0.348951 8 7 0 -3.727004 3.486218 0.631605 9 7 0 8.614120 0.926872 -1.746297 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872972 -1.582253 0.305329 12 6 0 -1.382468 0.793793 1.068539 13 6 0 -2.971774 -0.418665 -0.466350 14 6 0 -0.802246 -2.536026 -0.888548 15 6 0 0.489479 -1.405536 0.914393 16 6 0 -3.934363 -0.804110 0.467465 17 6 0 -3.417756 -0.207626 -1.772131 18 6 0 2.656131 -0.963922 1.077845 19 6 0 -5.274465 -0.974711 0.158359 20 6 0 -4.752263 -0.367607 -2.134341 21 6 0 -3.261629 2.458904 1.325453 22 6 0 2.412124 -1.233196 2.402276 23 6 0 -5.660252 -0.748763 -1.156400 24 6 0 3.943308 -0.572075 0.491432 25 6 0 -2.836574 3.584769 -0.383144 26 6 0 5.139768 -0.644765 1.221754 27 6 0 3.983322 -0.109697 -0.833250 28 6 0 6.342743 -0.258787 0.652451 29 6 0 5.180901 0.277439 -1.414428 30 6 0 6.368258 0.205839 -0.671537 31 6 0 7.606031 0.603055 -1.263871 32 1 0 -1.530804 -2.008695 1.069483 33 1 0 -0.332054 1.063927 1.199484 34 1 0 -1.766359 0.383443 2.001119 35 1 0 -0.133948 -2.135070 -1.652019 36 1 0 -1.794047 -2.674803 -1.326887 37 1 0 -0.424296 -3.510982 -0.570035 38 1 0 -0.985777 1.225705 -1.277572 39 1 0 -2.686398 0.084258 -2.517598 40 1 0 -5.988679 -1.270775 0.917960 41 1 0 -5.088644 -0.201828 -3.152054 42 1 0 -3.687825 2.036050 2.224125 43 1 0 3.095440 -1.208819 3.239824 44 1 0 -2.900914 4.328219 -1.165562 45 1 0 5.137317 -1.016763 2.241282 46 1 0 3.057948 -0.056512 -1.396682 47 1 0 7.264296 -0.319358 1.222353 48 1 0 5.204632 0.636881 -2.438243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545425 4.266742 6.301802 0.000000 5 N 4.998351 3.468864 6.048632 2.944634 0.000000 6 N 2.562168 5.332833 8.687363 3.058257 4.821417 7 N 5.869604 4.597160 6.344560 2.787168 1.350844 8 N 7.094665 4.645490 5.845566 4.734482 2.188133 9 N 9.345172 12.817743 15.677449 9.422246 11.093446 10 C 3.815713 2.887985 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593720 2.916657 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952748 4.109471 6.391010 2.829870 4.997078 15 C 1.749150 4.155641 7.834980 2.982942 4.293928 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233384 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255421 9.944755 4.298646 5.639081 19 C 6.554956 2.338522 2.347892 4.869205 4.354614 20 C 7.394584 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517140 5.730093 4.167359 1.340747 22 C 1.712500 6.014028 10.144193 5.040076 5.810714 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624109 11.079009 5.079909 6.604487 25 C 7.016491 5.126425 6.190832 3.986301 2.087577 26 C 4.702662 8.726607 12.394467 6.453874 7.753600 27 C 4.966883 8.027995 10.984954 4.783197 6.665836 28 C 6.077045 9.995173 13.481953 7.370160 8.774971 29 C 6.285575 9.388966 12.192212 5.954571 7.826514 30 C 6.759459 10.295350 13.392631 7.158289 8.809793 31 C 8.183989 11.681731 14.639201 8.382549 10.049926 32 H 2.797387 2.360487 6.093241 3.311205 4.052526 33 H 3.241236 3.883499 7.410340 2.566108 2.075254 34 H 3.293702 2.292896 6.379513 3.357321 2.058593 35 H 4.400839 4.958018 6.931454 2.533732 5.181287 36 H 4.822371 3.916908 5.456280 3.126035 5.120311 37 H 3.893454 4.630881 7.088353 3.855179 5.911134 38 H 5.144997 4.566560 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973150 2.577305 2.611602 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368727 42 H 5.781124 3.094377 5.749245 4.832969 2.128620 43 H 2.449357 6.825204 11.106872 6.073373 6.613661 44 H 7.958100 6.127101 6.627603 4.578434 3.128764 45 H 4.435178 8.713834 12.651423 6.959235 8.009412 46 H 4.893489 7.393808 10.047830 3.847165 5.987952 47 H 6.780615 10.862491 14.484505 8.413452 9.693085 48 H 7.109492 9.856957 12.293003 6.111540 8.124810 6 7 8 9 10 6 N 0.000000 7 N 5.117233 0.000000 8 N 6.985533 2.255300 0.000000 9 N 7.603008 10.709935 12.826068 0.000000 10 C 3.191369 2.945079 4.383171 10.308525 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572403 2.419652 3.596792 10.386183 1.549796 13 C 4.631536 3.311427 4.126013 11.733784 1.531782 14 C 3.005303 5.365028 6.865311 10.069525 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501209 4.152560 4.298471 12.859295 2.570149 17 C 5.440898 3.591818 4.417925 12.085272 2.544956 18 C 1.375835 5.982763 7.794054 6.859192 4.382543 19 C 6.832319 5.042349 4.745364 14.146962 3.860726 20 C 6.783246 4.579111 4.853203 13.434525 3.840060 21 C 6.065880 2.199277 1.324150 12.361884 3.507357 22 C 2.314976 6.420953 7.943364 7.767967 4.753130 23 C 7.360893 5.196002 4.986930 14.384485 4.326827 24 C 2.449016 6.709733 8.678886 5.391731 5.485046 25 C 6.431125 1.323528 1.353623 11.833892 4.039407 26 C 3.734806 7.910121 9.799640 4.832235 6.781903 27 C 2.828081 6.496567 8.632817 4.832434 5.530935 28 C 4.870236 8.772289 10.743616 3.509834 7.876981 29 C 4.212190 7.516818 9.686758 3.509829 6.824550 30 C 5.063536 8.598995 10.694549 2.592083 7.898118 31 C 6.457914 9.733731 11.846651 1.163544 9.214370 32 H 3.327943 4.925372 5.933725 10.930034 2.141515 33 H 2.999940 2.717628 4.208998 9.419684 2.165626 34 H 4.023493 3.298860 3.917513 11.049561 2.202772 35 H 2.764489 5.292403 7.051516 9.268930 2.819167 36 H 4.039542 5.460255 6.747607 11.021701 2.763188 37 H 3.252047 6.374521 7.830238 10.137609 3.497063 38 H 3.752551 1.945065 4.033510 9.615978 1.929756 39 H 5.199207 3.495495 4.751176 11.358108 2.709281 40 H 7.576728 5.867553 5.275050 15.005654 4.724238 41 H 7.518904 5.168299 5.456356 13.820848 4.711612 42 H 6.403623 3.227065 2.154214 12.974297 3.908384 43 H 3.358867 7.255837 8.682852 7.738114 5.766222 44 H 7.142461 2.102567 2.149697 12.020916 4.873415 45 H 4.093905 8.330812 10.071946 5.636192 7.082136 46 H 2.452417 5.729102 7.918362 5.653346 4.739124 47 H 5.836996 9.733492 11.646462 3.491131 8.862297 48 H 4.845976 7.645714 9.864928 3.491059 7.149307 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404535 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740912 4.791953 2.440275 4.675112 6.152068 21 C 4.803882 2.523855 3.402201 5.991634 5.401266 22 C 3.912913 4.504050 6.154579 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183269 6.522172 24 C 4.924596 5.528339 6.982782 5.318056 3.578056 25 C 5.570265 3.465741 4.006580 6.469780 6.135909 26 C 6.154004 6.680755 8.288421 6.583142 4.722121 27 C 5.200806 5.764096 6.971617 5.365798 4.115871 28 C 7.344290 7.807684 9.382830 7.655805 5.970288 29 C 6.562423 7.036303 8.237082 6.632509 5.501386 30 C 7.522430 7.965382 9.363136 7.679911 6.298551 31 C 8.895587 9.288145 10.656919 8.982974 7.708734 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745507 1.088790 2.860910 4.219359 3.077374 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746290 3.881244 2.131195 3.615207 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479561 41 H 5.624140 5.704420 3.426537 5.380069 7.007165 42 H 4.969637 2.862386 3.711739 6.238523 5.568643 43 H 4.949648 5.364382 7.153402 5.830684 3.498193 44 H 6.419482 4.448489 4.798627 7.183244 6.978318 45 H 6.339659 6.867389 8.570085 6.883488 4.849142 46 H 4.547182 5.149528 6.111811 4.615982 3.709173 47 H 8.285588 8.719478 10.374908 8.627781 6.868243 48 H 7.027732 7.464049 8.476801 6.967888 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751774 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440345 4.090205 6.840827 4.147690 4.709706 22 C 6.648722 7.243271 1.373378 8.011594 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881124 7.709851 1.467735 9.232572 9.085672 25 C 4.603362 4.080357 7.279758 5.198596 4.728407 26 C 9.106821 9.076654 2.508191 10.473582 10.449520 27 C 8.053807 7.461035 2.478592 9.350838 8.835712 28 C 10.293226 10.057263 3.777470 11.649729 11.440157 29 C 9.370128 8.619753 3.758572 10.646888 9.980085 30 C 10.414477 9.856385 4.267149 11.731812 11.230967 31 C 11.754078 11.065235 5.695662 13.054473 12.426880 32 H 2.755095 3.857358 4.315326 3.989270 4.830679 33 H 4.123354 4.468658 3.613338 5.446781 5.718560 34 H 2.909058 4.160997 4.714472 4.188933 5.155747 35 H 4.550476 3.809576 4.075326 5.572147 4.968440 36 H 3.361569 2.986911 5.339844 4.148443 3.837470 37 H 4.552377 4.617142 4.323431 5.521537 5.573075 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348604 4.590978 7.110525 3.981143 5.089874 43 H 7.567555 8.279118 2.219712 8.922194 9.548598 44 H 5.484122 4.605316 7.995021 5.958824 5.139729 45 H 9.245920 9.484275 2.740924 10.618171 10.833803 46 H 7.275051 6.488339 2.666108 8.525864 7.851135 47 H 11.234537 11.094397 4.655269 12.600877 12.476675 48 H 9.697465 8.689216 4.628207 10.915633 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711911 8.835276 0.000000 24 C 7.860886 2.536322 9.745508 0.000000 25 C 2.089868 7.649849 5.229778 8.000689 0.000000 26 C 8.956951 3.029839 11.059243 1.403628 9.169879 27 C 7.984173 3.768228 9.670126 1.403630 7.769341 28 C 10.004135 4.411476 12.148411 2.425153 10.005260 29 C 9.140133 4.951300 10.892670 2.426028 8.733950 30 C 10.089548 5.212499 12.076067 2.799648 9.809652 31 C 11.324964 6.617335 13.335412 4.228187 10.895609 32 H 4.797991 4.233724 4.857399 5.688929 5.924694 33 H 3.247189 3.775446 6.101289 4.632122 3.889984 34 H 2.645731 4.498241 5.139476 5.982680 4.132621 35 H 6.304944 4.871670 5.719049 4.864293 6.452193 36 H 5.961850 5.803168 4.322758 6.375342 6.415587 37 H 6.876254 4.697683 5.948858 5.370275 7.496913 38 H 3.670970 5.579714 5.075817 5.536900 3.128999 39 H 4.553995 7.206648 3.374994 7.310132 4.102685 40 H 4.638249 8.531008 2.164101 9.965664 5.933376 41 H 5.519560 9.390198 2.146743 9.746190 5.203556 42 H 1.080768 6.923083 4.803499 8.248559 3.149763 43 H 7.584809 1.081203 9.808189 2.945841 8.443529 44 H 3.135220 8.478630 5.778388 8.579153 1.081219 45 H 9.135715 2.738511 11.322701 2.164574 9.573121 46 H 7.326281 4.029114 8.748940 2.148172 7.002255 47 H 10.886894 5.076504 13.148642 3.409850 10.947484 48 H 9.442602 5.892869 11.027639 3.411086 8.807637 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732448 4.912420 6.826546 6.151729 7.009366 34 H 7.025611 6.429282 8.245538 7.742197 8.564265 35 H 6.188025 4.660947 7.125906 5.841598 6.979962 36 H 7.661227 6.340460 8.715633 7.574516 8.680483 37 H 6.510339 5.573609 7.606843 6.817871 7.743633 38 H 6.875143 5.164559 7.722429 6.240661 7.449110 39 H 8.704200 6.881847 9.575608 7.946615 9.241727 40 H 11.150179 10.190959 12.375725 11.515056 12.545946 41 H 11.133139 9.364075 12.047991 10.426533 11.729439 42 H 9.279974 8.532190 10.409069 9.746080 10.623527 43 H 2.927463 4.311187 4.259347 5.312266 5.292574 44 H 9.751020 8.197453 10.478119 9.043587 10.156555 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324285 3.300743 0.000000 34 H 9.927240 2.577937 1.778457 0.000000 35 H 8.219201 3.061658 4.289977 4.727907 0.000000 36 H 9.955390 2.501117 4.743214 4.519874 1.775655 37 H 9.049468 2.483796 4.906068 4.855772 1.774296 38 H 8.614352 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310800 4.507703 4.621124 3.491368 40 H 13.895603 4.521077 6.125969 4.662366 6.452107 41 H 12.859543 5.808990 6.569868 6.159165 5.525988 42 H 11.906754 4.727145 3.640894 2.544184 6.712137 43 H 6.626582 5.172264 4.590869 5.263723 5.934392 44 H 11.148202 6.857776 4.779967 5.184239 7.047471 45 H 4.583062 6.842578 5.943790 7.048333 6.647905 46 H 4.597578 5.563239 4.414474 5.917141 3.817565 47 H 2.673750 8.957176 7.721304 9.091377 8.142041 48 H 2.673390 8.041722 6.638548 8.268427 6.066489 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134725 4.672886 2.394301 0.000000 40 H 4.960401 6.180212 6.006812 4.954214 0.000000 41 H 4.505686 6.274828 4.731283 2.501032 4.303223 42 H 6.195823 7.016233 4.496621 5.224584 4.234984 43 H 6.849163 5.674814 6.556684 8.261332 9.376359 44 H 7.091791 8.242655 3.647723 4.459285 6.724885 45 H 7.970241 6.712390 7.409675 9.223324 11.207296 46 H 5.513817 4.974207 4.243817 5.854382 9.416659 47 H 9.700532 8.515490 8.757885 10.637972 13.290568 48 H 7.822011 7.237389 6.325744 7.910755 11.840332 41 42 43 44 45 41 H 0.000000 42 H 5.989465 0.000000 43 H 10.433089 7.587721 0.000000 44 H 5.408663 4.166922 9.274830 0.000000 45 H 11.589757 9.338260 2.281060 10.236629 0.000000 46 H 8.334831 7.936909 4.777698 7.401846 4.298912 47 H 13.105127 11.247242 4.716004 11.429505 2.459396 48 H 10.352028 10.137610 6.332119 8.996975 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355920430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813351544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001363 -0.000001720 -0.000001237 2 9 0.000000916 -0.000001207 0.000001056 3 9 -0.000000629 0.000000894 0.000002719 4 8 -0.000000611 0.000000832 0.000000733 5 7 0.000000380 -0.000000437 0.000002297 6 7 0.000000100 -0.000000242 -0.000001438 7 7 -0.000000208 0.000000201 0.000002746 8 7 0.000000164 -0.000000545 0.000004196 9 7 -0.000000775 0.000001255 -0.000003444 10 6 -0.000000093 0.000000173 0.000000419 11 6 0.000000191 -0.000000405 -0.000000569 12 6 0.000000380 -0.000000781 0.000001198 13 6 -0.000000220 0.000000204 0.000001390 14 6 -0.000000382 0.000000683 -0.000001258 15 6 0.000000442 -0.000000562 -0.000001375 16 6 0.000000332 -0.000000321 0.000001159 17 6 -0.000000805 0.000001124 0.000001541 18 6 0.000000691 -0.000000593 -0.000001778 19 6 0.000000094 -0.000000189 0.000001873 20 6 -0.000000895 0.000001369 0.000001981 21 6 0.000000488 -0.000000879 0.000003227 22 6 0.000001134 -0.000001578 -0.000002049 23 6 -0.000000686 0.000000615 0.000002294 24 6 0.000000144 -0.000000320 -0.000002227 25 6 0.000000002 0.000000127 0.000003611 26 6 0.000000455 -0.000000777 -0.000002813 27 6 -0.000000377 0.000000515 -0.000001768 28 6 0.000000421 -0.000000325 -0.000003189 29 6 -0.000000727 0.000001011 -0.000002347 30 6 -0.000000336 0.000000465 -0.000002746 31 6 -0.000000509 0.000000949 -0.000003239 32 1 0.000000509 -0.000000753 -0.000000590 33 1 0.000000591 -0.000000845 0.000000864 34 1 0.000001000 -0.000001309 0.000001159 35 1 -0.000000765 0.000001049 -0.000001324 36 1 -0.000000593 0.000000837 -0.000000902 37 1 -0.000000199 0.000000333 -0.000002092 38 1 -0.000000598 0.000000766 0.000001285 39 1 -0.000001215 0.000001630 0.000001315 40 1 0.000000453 -0.000000695 0.000002000 41 1 -0.000001473 0.000002008 0.000002316 42 1 0.000001073 -0.000001595 0.000003129 43 1 0.000001505 -0.000002148 -0.000002232 44 1 -0.000000610 0.000000727 0.000004283 45 1 0.000001095 -0.000001407 -0.000003096 46 1 -0.000000671 0.000000937 -0.000001453 47 1 0.000000583 -0.000000720 -0.000003638 48 1 -0.000001124 0.000001646 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004283 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000044 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 1.46D-11 DEPred=-1.19D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.74551382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.567921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632342 2.627221 2 9 0 -3.562721 -1.019410 1.751018 3 9 0 -6.953496 -0.906472 -1.481415 4 8 0 -0.769917 0.276155 -1.203102 5 7 0 -2.139475 1.986225 0.764341 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855738 2.696827 -0.348905 8 7 0 -3.727059 3.486189 0.631629 9 7 0 8.614145 0.926792 -1.746327 10 6 0 -1.497961 -0.215948 -0.101456 11 6 0 -0.872966 -1.582238 0.305328 12 6 0 -1.382487 0.793797 1.068565 13 6 0 -2.971772 -0.418656 -0.466350 14 6 0 -0.802234 -2.535997 -0.888558 15 6 0 0.489485 -1.405516 0.914393 16 6 0 -3.934363 -0.804122 0.467453 17 6 0 -3.417746 -0.207603 -1.772132 18 6 0 2.656138 -0.963904 1.077844 19 6 0 -5.274462 -0.974732 0.158335 20 6 0 -4.752249 -0.367593 -2.134353 21 6 0 -3.261676 2.458876 1.325472 22 6 0 2.412126 -1.233159 2.402279 23 6 0 -5.660241 -0.748770 -1.156423 24 6 0 3.943317 -0.572075 0.491428 25 6 0 -2.836613 3.584770 -0.383104 26 6 0 5.139770 -0.644718 1.221765 27 6 0 3.983343 -0.109763 -0.833277 28 6 0 6.342749 -0.258760 0.652455 29 6 0 5.180925 0.277354 -1.414462 30 6 0 6.368275 0.205799 -0.671556 31 6 0 7.606052 0.602993 -1.263897 32 1 0 -1.530794 -2.008690 1.069478 33 1 0 -0.332076 1.063941 1.199517 34 1 0 -1.766378 0.383435 2.001139 35 1 0 -0.133943 -2.135028 -1.652028 36 1 0 -1.794035 -2.674780 -1.326895 37 1 0 -0.424274 -3.510953 -0.570056 38 1 0 -0.985782 1.225740 -1.277538 39 1 0 -2.686386 0.084297 -2.517590 40 1 0 -5.988678 -1.270811 0.917928 41 1 0 -5.088624 -0.201803 -3.152066 42 1 0 -3.687879 2.036002 2.224131 43 1 0 3.095439 -1.208776 3.239828 44 1 0 -2.900953 4.328228 -1.165513 45 1 0 5.137313 -1.016661 2.241314 46 1 0 3.057975 -0.056612 -1.396721 47 1 0 7.264296 -0.319295 1.222370 48 1 0 5.204664 0.636744 -2.438295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545404 4.266740 6.301803 0.000000 5 N 4.998327 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332844 8.687363 3.058261 4.821445 7 N 5.869575 4.597161 6.344563 2.787169 1.350844 8 N 7.094643 4.645477 5.845539 4.734474 2.188133 9 N 9.345175 12.817769 15.677451 9.422263 11.093520 10 C 3.815699 2.887983 5.669565 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593696 2.916656 6.358416 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826795 14 C 3.952761 4.109463 6.390998 2.829873 4.997077 15 C 1.749151 4.155646 7.834980 2.982935 4.293933 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233377 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255434 9.944756 4.298641 5.639100 19 C 6.554958 2.338523 2.347892 4.869205 4.354612 20 C 7.394580 4.115331 2.358433 4.140122 4.557353 21 C 5.884138 3.517128 5.730071 4.167352 1.340747 22 C 1.712500 6.014036 10.144195 5.040060 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624126 11.079011 5.079912 6.604525 25 C 7.016464 5.126420 6.190821 3.986296 2.087577 26 C 4.702662 8.726618 12.394466 6.453867 7.753613 27 C 4.966885 8.028021 10.984957 4.783219 6.665917 28 C 6.077046 9.995187 13.481953 7.370159 8.774998 29 C 6.285577 9.388994 12.192215 5.954594 7.826601 30 C 6.759460 10.295372 13.392632 7.158301 8.809854 31 C 8.183992 11.681755 14.639203 8.382564 10.049994 32 H 2.797391 2.360487 6.093245 3.311205 4.052524 33 H 3.241206 3.883500 7.410339 2.566104 2.075254 34 H 3.293683 2.292899 6.379517 3.357321 2.058593 35 H 4.400852 4.958008 6.931433 2.533733 5.181286 36 H 4.822380 3.916892 5.456265 3.126046 5.120309 37 H 3.893476 4.630877 7.088346 3.855179 5.911133 38 H 5.144972 4.566559 6.340466 0.976652 2.465485 39 H 6.427109 4.495236 4.501501 2.331854 3.832429 40 H 6.973155 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368723 42 H 5.781108 3.094356 5.749216 4.832959 2.128620 43 H 2.449356 6.825212 11.106873 6.073354 6.613652 44 H 7.958072 6.127097 6.627593 4.578430 3.128764 45 H 4.435178 8.713839 12.651423 6.959220 8.009395 46 H 4.893490 7.393839 10.047835 3.847204 5.988060 47 H 6.780615 10.862501 14.484504 8.413445 9.693097 48 H 7.109494 9.856989 12.293006 6.111575 8.124922 6 7 8 9 10 6 N 0.000000 7 N 5.117257 0.000000 8 N 6.985559 2.255301 0.000000 9 N 7.603008 10.710008 12.826165 0.000000 10 C 3.191380 2.945080 4.383162 10.308547 0.000000 11 C 2.483722 4.438948 5.825914 10.025457 1.556548 12 C 3.572430 2.419651 3.596791 10.386239 1.549796 13 C 4.631541 3.311428 4.125994 11.733799 1.531782 14 C 3.005293 5.365030 6.865296 10.069502 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501216 4.152561 4.298453 12.859313 2.570148 17 C 5.440898 3.591818 4.417900 12.085277 2.544956 18 C 1.375836 5.982775 7.794078 6.859193 4.382548 19 C 6.832324 5.042351 4.745343 14.146976 3.860725 20 C 6.783245 4.579112 4.853175 13.434526 3.840059 21 C 6.065908 2.199278 1.324150 12.361972 3.507349 22 C 2.314976 6.420940 7.943364 7.767970 4.753124 23 C 7.360894 5.196005 4.986903 14.384491 4.326827 24 C 2.449015 6.709764 8.678931 5.391732 5.485057 25 C 6.431148 1.323528 1.353623 11.833980 4.039402 26 C 3.734808 7.910125 9.799659 4.832235 6.781905 27 C 2.828077 6.496648 8.632909 4.832435 5.530961 28 C 4.870238 8.772309 10.743654 3.509834 7.876989 29 C 4.212187 7.516907 9.686862 3.509830 6.824577 30 C 5.063535 8.599053 10.694626 2.592084 7.898136 31 C 6.457914 9.733799 11.846740 1.163544 9.214391 32 H 3.327943 4.925373 5.933717 10.930033 2.141516 33 H 2.999975 2.717624 4.209002 9.419749 2.165626 34 H 4.023519 3.298860 3.917513 11.049615 2.202774 35 H 2.764483 5.292404 7.051500 9.268909 2.819165 36 H 4.039536 5.460260 6.747587 11.021681 2.763189 37 H 3.252026 6.374523 7.830226 10.137564 3.497063 38 H 3.752562 1.945067 4.033504 9.616014 1.929756 39 H 5.199207 3.495495 4.751153 11.358109 2.709282 40 H 7.576734 5.867556 5.275030 15.005670 4.724237 41 H 7.518900 5.168299 5.456326 13.820843 4.711611 42 H 6.403650 3.227065 2.154215 12.974386 3.908372 43 H 3.358867 7.255819 8.682850 7.738120 5.766213 44 H 7.142483 2.102567 2.149698 12.021007 4.873411 45 H 4.093911 8.330786 10.071933 5.636191 7.082131 46 H 2.452409 5.729217 7.918480 5.653347 4.739161 47 H 5.836999 9.733495 11.646483 3.491130 8.862300 48 H 4.845972 7.645834 9.865062 3.491061 7.149342 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060765 0.000000 15 C 1.502818 2.892236 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827321 4.486855 17 C 3.561090 3.635194 1.395888 3.611512 4.890691 18 C 3.665200 4.404553 5.861331 4.277680 2.217233 19 C 4.445653 4.370775 2.449864 4.851222 5.829261 20 C 4.740911 4.791952 2.440275 4.675104 6.152065 21 C 4.803876 2.523854 3.402184 5.991622 5.401271 22 C 3.912913 4.504046 6.154576 4.781120 2.437224 23 C 5.074386 5.062535 2.795182 5.183258 6.522172 24 C 4.924596 5.528371 6.982788 5.318046 3.578056 25 C 5.570261 3.465740 4.006571 6.469773 6.135909 26 C 6.154007 6.680766 8.288423 6.583147 4.722123 27 C 5.200802 5.764161 6.971633 5.365764 4.115868 28 C 7.344292 7.807707 9.382834 7.655803 5.970290 29 C 6.562419 7.036370 8.237099 6.632474 5.501384 30 C 7.522429 7.965430 9.363147 7.679892 6.298551 31 C 8.895586 9.288198 10.656932 8.982952 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618106 34 H 2.745511 1.088790 2.860913 4.219361 3.077383 35 H 2.164019 4.187900 3.522079 1.090998 2.739958 36 H 2.169371 4.235401 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786246 3.728871 39 H 3.746291 3.881244 2.131195 3.615206 4.907567 40 H 5.161664 5.049980 3.426969 5.635892 6.479564 41 H 5.624139 5.704419 3.426537 5.380062 7.007161 42 H 4.969628 2.862384 3.711717 6.238506 5.568647 43 H 4.949647 5.364374 7.153397 5.830690 3.498193 44 H 6.419479 4.448488 4.798619 7.183238 6.978317 45 H 6.339666 6.867379 8.570082 6.883509 4.849148 46 H 4.547175 5.149615 6.111833 4.615928 3.709168 47 H 8.285592 8.719489 10.374909 8.627787 6.868246 48 H 7.027726 7.464134 8.476824 6.967840 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751771 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440328 4.090185 6.840853 4.147671 4.709683 22 C 6.648726 7.243264 1.373378 8.011598 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709850 1.467735 9.232580 9.085671 25 C 4.603354 4.080344 7.279775 5.198588 4.728393 26 C 9.106827 9.076650 2.508191 10.473587 10.449516 27 C 8.053826 7.461041 2.478592 9.350851 8.835714 28 C 10.293235 10.057261 3.777471 11.649736 11.440154 29 C 9.370148 8.619759 3.758572 10.646902 9.980087 30 C 10.414491 9.856387 4.267150 11.731824 11.230966 31 C 11.754095 11.065238 5.695663 13.054486 12.426880 32 H 2.755098 3.857363 4.315327 3.989273 4.830684 33 H 4.123354 4.468655 3.613362 5.446781 5.718558 34 H 2.909063 4.160999 4.714493 4.188937 5.155750 35 H 4.550462 3.809561 4.075327 5.572130 4.968422 36 H 3.361555 2.986910 5.339841 4.148426 3.837464 37 H 4.552372 4.617140 4.323421 5.521530 5.573070 38 H 3.982394 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348578 4.590954 7.110553 3.981115 5.089846 43 H 7.567558 8.279111 2.219712 8.922198 9.548593 44 H 5.484116 4.605304 7.995035 5.958817 5.139716 45 H 9.245921 9.484268 2.740926 10.618173 10.833798 46 H 7.275074 6.488350 2.666107 8.525881 7.851140 47 H 11.234542 11.094392 4.655270 12.600882 12.476670 48 H 9.697489 8.689226 4.628206 10.915650 10.012052 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711890 8.835276 0.000000 24 C 7.860930 2.536322 9.745510 0.000000 25 C 2.089868 7.649840 5.229767 8.000726 0.000000 26 C 8.956972 3.029838 11.059243 1.403628 9.169889 27 C 7.984260 3.768231 9.670133 1.403630 7.769429 28 C 10.004173 4.411477 12.148412 2.425153 10.005288 29 C 9.140229 4.951303 10.892676 2.426029 8.734049 30 C 10.089620 5.212501 12.076071 2.799649 9.809720 31 C 11.325046 6.617338 13.335417 4.228188 10.895689 32 H 4.797982 4.233725 4.857403 5.688928 5.924690 33 H 3.247194 3.775440 6.101288 4.632162 3.889984 34 H 2.645732 4.498243 5.139480 5.982713 4.132621 35 H 6.304933 4.871678 5.719030 4.864286 6.452184 36 H 5.961832 5.803172 4.322745 6.375334 6.415580 37 H 6.876244 4.697690 5.948852 5.370252 7.496907 38 H 3.670965 5.579696 5.075818 5.536912 3.128995 39 H 4.553977 7.206638 3.374994 7.310129 4.102671 40 H 4.638232 8.531015 2.164101 9.965674 5.933369 41 H 5.519538 9.390191 2.146743 9.746184 5.203541 42 H 1.080768 6.923093 4.803469 8.248605 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443516 44 H 3.135220 8.478619 5.778379 8.579188 1.081219 45 H 9.135707 2.738507 11.322701 2.164575 9.573099 46 H 7.326391 4.029117 8.748949 2.148171 7.002374 47 H 10.886917 5.076503 13.148642 3.409850 10.947494 48 H 9.442724 5.892873 11.027647 3.411086 8.807770 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732461 4.912502 6.826573 6.151811 7.009424 34 H 7.025625 6.429343 8.245562 7.742261 8.564311 35 H 6.188034 4.660912 7.125908 5.841562 6.979945 36 H 7.661233 6.340432 8.715632 7.574485 8.680467 37 H 6.510339 5.573551 7.606832 6.817810 7.743595 38 H 6.875138 5.164604 7.722433 6.240709 7.449137 39 H 8.704193 6.881850 9.575602 7.946619 9.241726 40 H 11.150187 10.190974 12.375735 11.515072 12.545960 41 H 11.133132 9.364071 12.047983 10.426528 11.729433 42 H 9.280000 8.532274 10.409111 9.746173 10.623600 43 H 2.927461 4.311194 4.259348 5.312273 5.292579 44 H 9.751027 8.197541 10.478144 9.043689 10.156624 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324348 3.300742 0.000000 34 H 9.927292 2.577936 1.778456 0.000000 35 H 8.219181 3.061659 4.289985 4.727910 0.000000 36 H 9.955371 2.501115 4.743218 4.519873 1.775655 37 H 9.049426 2.483798 4.906072 4.855775 1.774296 38 H 8.614384 4.033245 2.566966 3.473979 3.487209 39 H 10.381478 4.310806 4.507701 4.621127 3.491356 40 H 13.895618 4.521079 6.125970 4.662370 6.452090 41 H 12.859537 5.808995 6.569865 6.159167 5.525969 42 H 11.906836 4.727132 3.640900 2.544183 6.712121 43 H 6.626588 5.172265 4.590857 5.263721 5.934401 44 H 11.148283 6.857773 4.779965 5.184239 7.047462 45 H 4.583062 6.842585 5.943775 7.048326 6.647932 46 H 4.597579 5.563232 4.414582 5.917218 3.817503 47 H 2.673750 8.957179 7.721317 9.091391 8.142051 48 H 2.673390 8.041716 6.638649 8.268505 6.066437 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983687 4.822041 0.000000 39 H 3.134733 4.672886 2.394301 0.000000 40 H 4.960381 6.180204 6.006814 4.954214 0.000000 41 H 4.505682 6.274823 4.731284 2.501031 4.303223 42 H 6.195797 7.016218 4.496615 5.224564 4.234956 43 H 6.849167 5.674823 6.556663 8.261320 9.376367 44 H 7.091786 8.242649 3.647721 4.459272 6.724880 45 H 7.970261 6.712417 7.409654 9.223315 11.207302 46 H 5.513772 4.974123 4.243889 5.854390 9.416677 47 H 9.700538 8.515491 8.757880 10.637964 13.290575 48 H 7.821969 7.237309 6.325812 7.910763 11.840351 41 42 43 44 45 41 H 0.000000 42 H 5.989437 0.000000 43 H 10.433082 7.587729 0.000000 44 H 5.408649 4.166922 9.274814 0.000000 45 H 11.589750 9.338258 2.281049 10.236602 0.000000 46 H 8.334829 7.937012 4.777706 7.401966 4.298911 47 H 13.105119 11.247271 4.716002 11.429512 2.459395 48 H 10.352024 10.137725 6.332128 8.997114 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353505811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810936224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3354 2944. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001094 -0.000001788 -0.000001689 2 9 0.000000807 -0.000001229 0.000001028 3 9 -0.000000652 0.000000874 0.000002758 4 8 -0.000000548 0.000000712 0.000000420 5 7 0.000000608 -0.000000682 0.000002158 6 7 0.000000021 -0.000000131 -0.000001255 7 7 -0.000000323 0.000000245 0.000002667 8 7 0.000000382 -0.000000207 0.000003824 9 7 -0.000000925 0.000001243 -0.000003407 10 6 0.000000179 -0.000000098 0.000000780 11 6 0.000000314 -0.000000029 -0.000000498 12 6 0.000000612 -0.000000711 0.000001224 13 6 -0.000000029 0.000000363 0.000000893 14 6 -0.000000361 0.000000446 -0.000001278 15 6 0.000000487 -0.000000645 -0.000000977 16 6 0.000000075 -0.000000496 0.000001828 17 6 -0.000001037 0.000001121 0.000001235 18 6 0.000000446 -0.000000781 -0.000002029 19 6 -0.000000028 -0.000000175 0.000001785 20 6 -0.000001139 0.000001279 0.000002190 21 6 0.000000599 -0.000000980 0.000003277 22 6 0.000001258 -0.000001554 -0.000001831 23 6 -0.000000321 0.000000786 0.000002000 24 6 0.000000300 -0.000000266 -0.000002222 25 6 -0.000000383 0.000000114 0.000003986 26 6 0.000000756 -0.000000749 -0.000002859 27 6 -0.000000393 0.000000660 -0.000002074 28 6 0.000000220 -0.000000453 -0.000003014 29 6 -0.000000728 0.000000971 -0.000002171 30 6 -0.000000377 0.000000522 -0.000002884 31 6 -0.000000448 0.000000953 -0.000003225 32 1 0.000000544 -0.000000729 -0.000000587 33 1 0.000000509 -0.000000783 0.000000907 34 1 0.000000884 -0.000001431 0.000001110 35 1 -0.000000727 0.000001104 -0.000001332 36 1 -0.000000610 0.000000839 -0.000000905 37 1 -0.000000239 0.000000385 -0.000002104 38 1 -0.000000632 0.000000871 0.000001338 39 1 -0.000001124 0.000001604 0.000001411 40 1 0.000000476 -0.000000697 0.000002059 41 1 -0.000001457 0.000002001 0.000002339 42 1 0.000000954 -0.000001524 0.000003233 43 1 0.000001641 -0.000002095 -0.000002203 44 1 -0.000000586 0.000000690 0.000004282 45 1 0.000001073 -0.000001478 -0.000003060 46 1 -0.000000619 0.000000971 -0.000001452 47 1 0.000000615 -0.000000753 -0.000003618 48 1 -0.000001165 0.000001710 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004282 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000073 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.77D-11 DEPred=-1.57D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.77037054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34479 0.65521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.50110 -0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61884 0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00251 D99 -0.00251 -0.00000 0.00000 -0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.184675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632371 2.627219 2 9 0 -3.562717 -1.019394 1.751026 3 9 0 -6.953505 -0.906462 -1.481393 4 8 0 -0.769918 0.276131 -1.203118 5 7 0 -2.139456 1.986225 0.764319 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855722 2.696815 -0.348935 8 7 0 -3.727023 3.486207 0.631612 9 7 0 8.614128 0.926846 -1.746308 10 6 0 -1.497960 -0.215959 -0.101464 11 6 0 -0.872970 -1.582248 0.305329 12 6 0 -1.382474 0.793794 1.068549 13 6 0 -2.971773 -0.418662 -0.466349 14 6 0 -0.802242 -2.536016 -0.888550 15 6 0 0.489481 -1.405530 0.914393 16 6 0 -3.934363 -0.804114 0.467461 17 6 0 -3.417752 -0.207618 -1.772131 18 6 0 2.656133 -0.963916 1.077845 19 6 0 -5.274464 -0.974718 0.158351 20 6 0 -4.752258 -0.367602 -2.134345 21 6 0 -3.261645 2.458894 1.325458 22 6 0 2.412125 -1.233183 2.402277 23 6 0 -5.660248 -0.748765 -1.156408 24 6 0 3.943311 -0.572075 0.491431 25 6 0 -2.836586 3.584769 -0.383131 26 6 0 5.139769 -0.644749 1.221757 27 6 0 3.983328 -0.109719 -0.833259 28 6 0 6.342744 -0.258778 0.652452 29 6 0 5.180908 0.277411 -1.414439 30 6 0 6.368263 0.205826 -0.671544 31 6 0 7.606038 0.603035 -1.263880 32 1 0 -1.530801 -2.008694 1.069482 33 1 0 -0.332061 1.063931 1.199496 34 1 0 -1.766366 0.383441 2.001127 35 1 0 -0.133947 -2.135056 -1.652022 36 1 0 -1.794043 -2.674795 -1.326889 37 1 0 -0.424289 -3.510973 -0.570042 38 1 0 -0.985778 1.225716 -1.277560 39 1 0 -2.686393 0.084271 -2.517595 40 1 0 -5.988679 -1.270787 0.917949 41 1 0 -5.088636 -0.201819 -3.152058 42 1 0 -3.687845 2.036033 2.224126 43 1 0 3.095440 -1.208804 3.239825 44 1 0 -2.900926 4.328221 -1.165546 45 1 0 5.137316 -1.016729 2.241292 46 1 0 3.057956 -0.056546 -1.396695 47 1 0 7.264296 -0.319337 1.222358 48 1 0 5.204642 0.636835 -2.438260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545418 4.266741 6.301802 0.000000 5 N 4.998343 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687362 3.058257 4.821427 7 N 5.869594 4.597161 6.344562 2.787168 1.350844 8 N 7.094658 4.645485 5.845555 4.734479 2.188134 9 N 9.345173 12.817751 15.677449 9.422251 11.093470 10 C 3.815708 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593712 2.916657 6.358416 2.409080 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826796 14 C 3.952753 4.109468 6.391005 2.829871 4.997077 15 C 1.749150 4.155643 7.834980 2.982939 4.293930 16 C 5.235167 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639087 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884152 3.517135 5.730084 4.167356 1.340747 22 C 1.712500 6.014031 10.144194 5.040070 5.810712 23 C 7.506174 3.595282 1.342758 4.996790 4.854414 24 C 3.975696 7.624115 11.079009 5.079909 6.604499 25 C 7.016482 5.126423 6.190828 3.986299 2.087577 26 C 4.702662 8.726611 12.394466 6.453870 7.753604 27 C 4.966884 8.028004 10.984954 4.783203 6.665863 28 C 6.077045 9.995178 13.481953 7.370159 8.774980 29 C 6.285576 9.388975 12.192212 5.954577 7.826542 30 C 6.759459 10.295357 13.392630 7.158292 8.809813 31 C 8.183990 11.681739 14.639200 8.382553 10.049948 32 H 2.797388 2.360487 6.093242 3.311205 4.052525 33 H 3.241225 3.883499 7.410340 2.566107 2.075254 34 H 3.293696 2.292897 6.379515 3.357321 2.058593 35 H 4.400844 4.958014 6.931446 2.533732 5.181287 36 H 4.822374 3.916902 5.456274 3.126039 5.120310 37 H 3.893462 4.630880 7.088350 3.855179 5.911133 38 H 5.144988 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762156 5.368726 42 H 5.781119 3.094368 5.749233 4.832965 2.128620 43 H 2.449357 6.825207 11.106872 6.073366 6.613658 44 H 7.958090 6.127100 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959229 8.009406 46 H 4.893489 7.393818 10.047831 3.847177 5.987987 47 H 6.780615 10.862495 14.484504 8.413449 9.693088 48 H 7.109493 9.856967 12.293002 6.111551 8.124847 6 7 8 9 10 6 N 0.000000 7 N 5.117241 0.000000 8 N 6.985541 2.255300 0.000000 9 N 7.603008 10.709957 12.826099 0.000000 10 C 3.191373 2.945079 4.383167 10.308532 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572413 2.419651 3.596792 10.386201 1.549796 13 C 4.631537 3.311428 4.126006 11.733788 1.531782 14 C 3.005299 5.365028 6.865305 10.069518 2.546801 15 C 1.297597 4.891340 6.464361 8.861670 2.529222 16 C 5.501211 4.152560 4.298464 12.859301 2.570149 17 C 5.440897 3.591818 4.417915 12.085272 2.544956 18 C 1.375836 5.982766 7.794062 6.859192 4.382544 19 C 6.832320 5.042350 4.745356 14.146966 3.860726 20 C 6.783245 4.579112 4.853191 13.434524 3.840059 21 C 6.065890 2.199277 1.324150 12.361913 3.507354 22 C 2.314976 6.420948 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986919 14.384486 4.326827 24 C 2.449016 6.709742 8.678901 5.391732 5.485049 25 C 6.431132 1.323528 1.353623 11.833919 4.039405 26 C 3.734807 7.910121 9.799646 4.832235 6.781903 27 C 2.828079 6.496592 8.632847 4.832435 5.530943 28 C 4.870237 8.772295 10.743629 3.509834 7.876983 29 C 4.212189 7.516846 9.686792 3.509829 6.824558 30 C 5.063536 8.599013 10.694574 2.592083 7.898123 31 C 6.457914 9.733752 11.846680 1.163544 9.214376 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999952 2.717626 4.209000 9.419706 2.165626 34 H 4.023503 3.298860 3.917513 11.049579 2.202773 35 H 2.764487 5.292403 7.051509 9.268924 2.819166 36 H 4.039540 5.460256 6.747599 11.021695 2.763188 37 H 3.252040 6.374521 7.830233 10.137594 3.497063 38 H 3.752554 1.945065 4.033507 9.615989 1.929756 39 H 5.199207 3.495495 4.751166 11.358107 2.709281 40 H 7.576730 5.867554 5.275042 15.005659 4.724238 41 H 7.518902 5.168299 5.456344 13.820845 4.711611 42 H 6.403633 3.227065 2.154215 12.974327 3.908379 43 H 3.358867 7.255830 8.682851 7.738116 5.766218 44 H 7.142467 2.102567 2.149697 12.020944 4.873413 45 H 4.093907 8.330802 10.071942 5.636192 7.082134 46 H 2.452414 5.729139 7.918401 5.653347 4.739136 47 H 5.836997 9.733492 11.646469 3.491131 8.862297 48 H 4.845975 7.645752 9.864972 3.491060 7.149318 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665199 4.404541 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851229 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528350 6.982783 5.318053 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154005 6.680759 8.288421 6.583144 4.722122 27 C 5.200804 5.764118 6.971622 5.365786 4.115870 28 C 7.344291 7.807692 9.382831 7.655804 5.970289 29 C 6.562422 7.036325 8.237087 6.632497 5.501385 30 C 7.522430 7.965398 9.363139 7.679905 6.298551 31 C 8.895587 9.288163 10.656923 8.982967 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618101 34 H 2.745509 1.088790 2.860911 4.219360 3.077377 35 H 2.164018 4.187898 3.522086 1.090998 2.739956 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969634 2.862385 3.711730 6.238516 5.568645 43 H 4.949647 5.364379 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339661 6.867386 8.570084 6.883495 4.849144 46 H 4.547179 5.149556 6.111817 4.615963 3.709171 47 H 8.285589 8.719482 10.374908 8.627783 6.868244 48 H 7.027730 7.464077 8.476808 6.967872 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751772 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090197 6.840836 4.147682 4.709697 22 C 6.648724 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881127 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080352 7.279763 5.198593 4.728402 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053813 7.461036 2.478592 9.350841 8.835711 28 C 10.293229 10.057262 3.777470 11.649731 11.440155 29 C 9.370134 8.619753 3.758572 10.646891 9.980084 30 C 10.414481 9.856384 4.267149 11.731816 11.230965 31 C 11.754083 11.065235 5.695662 13.054477 12.426879 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613346 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188934 5.155748 35 H 4.550471 3.809570 4.075327 5.572141 4.968433 36 H 3.361564 2.986911 5.339843 4.148437 3.837468 37 H 4.552375 4.617141 4.323428 5.521534 5.573073 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084344 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590968 7.110535 3.981131 5.089863 43 H 7.567557 8.279115 2.219712 8.922196 9.548596 44 H 5.484120 4.605311 7.995025 5.958821 5.139724 45 H 9.245921 9.484272 2.740925 10.618172 10.833801 46 H 7.275058 6.488341 2.666108 8.525869 7.851135 47 H 11.234538 11.094395 4.655269 12.600879 12.476672 48 H 9.697472 8.689218 4.628207 10.915638 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711903 8.835276 0.000000 24 C 7.860901 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229774 8.000701 0.000000 26 C 8.956959 3.029839 11.059242 1.403628 9.169881 27 C 7.984202 3.768229 9.670127 1.403630 7.769369 28 C 10.004148 4.411477 12.148411 2.425153 10.005268 29 C 9.140165 4.951301 10.892670 2.426028 8.733981 30 C 10.089572 5.212500 12.076067 2.799649 9.809673 31 C 11.324991 6.617337 13.335413 4.228188 10.895635 32 H 4.797987 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775444 6.101289 4.632136 3.889984 34 H 2.645731 4.498242 5.139478 5.982692 4.132621 35 H 6.304940 4.871673 5.719042 4.864291 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697685 5.948856 5.370267 7.496910 38 H 3.670967 5.579707 5.075817 5.536903 3.128997 39 H 4.553988 7.206644 3.374994 7.310130 4.102679 40 H 4.638242 8.531011 2.164101 9.965668 5.933373 41 H 5.519551 9.390195 2.146743 9.746187 5.203550 42 H 1.080768 6.923087 4.803486 8.248575 3.149764 43 H 7.584810 1.081203 9.808189 2.945842 8.443524 44 H 3.135220 8.478625 5.778384 8.579163 1.081218 45 H 9.135713 2.738510 11.322701 2.164574 9.573113 46 H 7.326317 4.029115 8.748942 2.148171 7.002294 47 H 10.886902 5.076504 13.148641 3.409850 10.947486 48 H 9.442642 5.892871 11.027640 3.411086 8.807679 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732452 4.912447 6.826555 6.151756 7.009385 34 H 7.025616 6.429303 8.245547 7.742218 8.564280 35 H 6.188028 4.660935 7.125907 5.841586 6.979957 36 H 7.661229 6.340451 8.715633 7.574506 8.680478 37 H 6.510339 5.573590 7.606839 6.817851 7.743621 38 H 6.875140 5.164573 7.722429 6.240676 7.449117 39 H 8.704197 6.881846 9.575605 7.946615 9.241725 40 H 11.150182 10.190964 12.375728 11.515061 12.545951 41 H 11.133135 9.364072 12.047987 10.426529 11.729435 42 H 9.279983 8.532218 10.409084 9.746111 10.623552 43 H 2.927462 4.311189 4.259347 5.312268 5.292576 44 H 9.751021 8.197480 10.478125 9.043619 10.156576 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324306 3.300743 0.000000 34 H 9.927258 2.577937 1.778457 0.000000 35 H 8.219195 3.061658 4.289980 4.727908 0.000000 36 H 9.955384 2.501116 4.743215 4.519874 1.775655 37 H 9.049454 2.483797 4.906069 4.855773 1.774296 38 H 8.614361 4.033245 2.566968 3.473979 3.487209 39 H 10.381477 4.310802 4.507702 4.621125 3.491363 40 H 13.895608 4.521078 6.125969 4.662367 6.452100 41 H 12.859539 5.808992 6.569867 6.159166 5.525980 42 H 11.906782 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590864 5.263722 5.934396 44 H 11.148227 6.857775 4.779966 5.184239 7.047467 45 H 4.583062 6.842581 5.943785 7.048332 6.647914 46 H 4.597579 5.563237 4.414510 5.917167 3.817544 47 H 2.673750 8.957177 7.721308 9.091382 8.142045 48 H 2.673390 8.041720 6.638581 8.268453 6.066472 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983681 4.822041 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960394 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195812 7.016227 4.496618 5.224576 4.234972 43 H 6.849165 5.674818 6.556676 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459279 6.724883 45 H 7.970248 6.712399 7.409667 9.223320 11.207299 46 H 5.513801 4.974179 4.243840 5.854383 9.416664 47 H 9.700534 8.515490 8.757882 10.637968 13.290571 48 H 7.821997 7.237362 6.325765 7.910756 11.840337 41 42 43 44 45 41 H 0.000000 42 H 5.989453 0.000000 43 H 10.433086 7.587725 0.000000 44 H 5.408657 4.166922 9.274823 0.000000 45 H 11.589754 9.338261 2.281057 10.236619 0.000000 46 H 8.334829 7.936943 4.777701 7.401884 4.298911 47 H 13.105123 11.247253 4.716004 11.429506 2.459396 48 H 10.352025 10.137648 6.332122 8.997019 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356011113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813441908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001316 -0.000001736 -0.000001338 2 9 0.000000844 -0.000001216 0.000001017 3 9 -0.000000721 0.000000875 0.000002701 4 8 -0.000000553 0.000000783 0.000000602 5 7 0.000000220 -0.000000502 0.000002463 6 7 0.000000226 -0.000000149 -0.000001465 7 7 -0.000000119 0.000000162 0.000002685 8 7 0.000000266 -0.000000590 0.000004191 9 7 -0.000000854 0.000001238 -0.000003424 10 6 -0.000000121 0.000000040 0.000000554 11 6 0.000000110 -0.000000259 -0.000000656 12 6 0.000000496 -0.000000744 0.000001202 13 6 -0.000000295 0.000000226 0.000001199 14 6 -0.000000392 0.000000572 -0.000001272 15 6 0.000000462 -0.000000616 -0.000001129 16 6 0.000000284 -0.000000341 0.000001223 17 6 -0.000000723 0.000001111 0.000001634 18 6 0.000000518 -0.000000694 -0.000001845 19 6 0.000000168 -0.000000186 0.000001923 20 6 -0.000000976 0.000001357 0.000001983 21 6 0.000000636 -0.000000942 0.000003171 22 6 0.000001140 -0.000001575 -0.000001946 23 6 -0.000000555 0.000000653 0.000002295 24 6 0.000000262 -0.000000290 -0.000002209 25 6 -0.000000228 0.000000276 0.000003685 26 6 0.000000541 -0.000000758 -0.000002838 27 6 -0.000000387 0.000000565 -0.000001891 28 6 0.000000320 -0.000000381 -0.000003095 29 6 -0.000000708 0.000000989 -0.000002284 30 6 -0.000000359 0.000000491 -0.000002834 31 6 -0.000000478 0.000000957 -0.000003230 32 1 0.000000556 -0.000000744 -0.000000576 33 1 0.000000585 -0.000000810 0.000000892 34 1 0.000000967 -0.000001349 0.000001113 35 1 -0.000000745 0.000001077 -0.000001322 36 1 -0.000000570 0.000000845 -0.000000884 37 1 -0.000000212 0.000000355 -0.000002094 38 1 -0.000000605 0.000000814 0.000001296 39 1 -0.000001199 0.000001622 0.000001345 40 1 0.000000455 -0.000000699 0.000002010 41 1 -0.000001493 0.000002014 0.000002279 42 1 0.000001070 -0.000001511 0.000003060 43 1 0.000001533 -0.000002127 -0.000002254 44 1 -0.000000595 0.000000734 0.000004256 45 1 0.000001091 -0.000001417 -0.000003086 46 1 -0.000000648 0.000000941 -0.000001463 47 1 0.000000608 -0.000000722 -0.000003620 48 1 -0.000001140 0.000001656 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004256 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -6.68D-11 DEPred=-3.18D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.06778070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 -0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 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2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85326 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00000 -0.00000 3.00623 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01153 -0.00000 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3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.296162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632344 2.627220 2 9 0 -3.562720 -1.019410 1.751018 3 9 0 -6.953498 -0.906471 -1.481412 4 8 0 -0.769918 0.276154 -1.203104 5 7 0 -2.139474 1.986225 0.764339 6 7 0 1.556502 -1.068159 0.257565 7 7 0 -1.855738 2.696826 -0.348908 8 7 0 -3.727056 3.486191 0.631630 9 7 0 8.614144 0.926796 -1.746325 10 6 0 -1.497961 -0.215949 -0.101457 11 6 0 -0.872966 -1.582238 0.305327 12 6 0 -1.382486 0.793797 1.068563 13 6 0 -2.971772 -0.418656 -0.466350 14 6 0 -0.802235 -2.535998 -0.888558 15 6 0 0.489485 -1.405517 0.914392 16 6 0 -3.934363 -0.804122 0.467453 17 6 0 -3.417747 -0.207604 -1.772132 18 6 0 2.656137 -0.963905 1.077844 19 6 0 -5.274462 -0.974731 0.158337 20 6 0 -4.752251 -0.367593 -2.134352 21 6 0 -3.261673 2.458877 1.325472 22 6 0 2.412126 -1.233161 2.402278 23 6 0 -5.660242 -0.748769 -1.156422 24 6 0 3.943317 -0.572075 0.491428 25 6 0 -2.836611 3.584770 -0.383105 26 6 0 5.139770 -0.644717 1.221766 27 6 0 3.983343 -0.109762 -0.833277 28 6 0 6.342748 -0.258758 0.652457 29 6 0 5.180924 0.277355 -1.414461 30 6 0 6.368274 0.205801 -0.671554 31 6 0 7.606052 0.602996 -1.263895 32 1 0 -1.530795 -2.008691 1.069477 33 1 0 -0.332075 1.063940 1.199515 34 1 0 -1.766377 0.383435 2.001137 35 1 0 -0.133943 -2.135029 -1.652029 36 1 0 -1.794036 -2.674781 -1.326896 37 1 0 -0.424274 -3.510954 -0.570056 38 1 0 -0.985782 1.225738 -1.277540 39 1 0 -2.686388 0.084296 -2.517591 40 1 0 -5.988678 -1.270811 0.917930 41 1 0 -5.088626 -0.201804 -3.152065 42 1 0 -3.687875 2.036005 2.224133 43 1 0 3.095439 -1.208779 3.239828 44 1 0 -2.900952 4.328228 -1.165514 45 1 0 5.137312 -1.016661 2.241314 46 1 0 3.057975 -0.056613 -1.396721 47 1 0 7.264295 -0.319293 1.222372 48 1 0 5.204664 0.636745 -2.438294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545406 4.266740 6.301803 0.000000 5 N 4.998328 3.468862 6.048630 2.944633 0.000000 6 N 2.562168 5.332843 8.687363 3.058261 4.821444 7 N 5.869577 4.597161 6.344563 2.787169 1.350844 8 N 7.094643 4.645479 5.845542 4.734475 2.188133 9 N 9.345175 12.817767 15.677453 9.422263 11.093517 10 C 3.815700 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593697 2.916656 6.358416 2.409080 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826795 14 C 3.952760 4.109463 6.390999 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982935 4.293932 16 C 5.235166 1.353516 3.594958 3.737843 3.331037 17 C 6.233377 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255433 9.944756 4.298642 5.639099 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115330 2.358433 4.140122 4.557354 21 C 5.884139 3.517130 5.730073 4.167352 1.340747 22 C 1.712500 6.014035 10.144194 5.040061 5.810710 23 C 7.506174 3.595281 1.342758 4.996791 4.854413 24 C 3.975696 7.624124 11.079011 5.079912 6.604523 25 C 7.016466 5.126421 6.190822 3.986297 2.087577 26 C 4.702662 8.726617 12.394467 6.453867 7.753611 27 C 4.966885 8.028020 10.984958 4.783219 6.665915 28 C 6.077046 9.995185 13.481954 7.370159 8.774996 29 C 6.285577 9.388993 12.192216 5.954594 7.826598 30 C 6.759460 10.295371 13.392633 7.158301 8.809851 31 C 8.183992 11.681754 14.639204 8.382565 10.049991 32 H 2.797390 2.360487 6.093245 3.311205 4.052524 33 H 3.241207 3.883500 7.410339 2.566104 2.075254 34 H 3.293683 2.292899 6.379517 3.357321 2.058593 35 H 4.400851 4.958009 6.931435 2.533733 5.181286 36 H 4.822380 3.916893 5.456266 3.126045 5.120309 37 H 3.893475 4.630877 7.088346 3.855179 5.911134 38 H 5.144973 4.566560 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368723 42 H 5.781108 3.094359 5.749219 4.832960 2.128620 43 H 2.449356 6.825211 11.106873 6.073356 6.613653 44 H 7.958073 6.127098 6.627593 4.578430 3.128764 45 H 4.435178 8.713837 12.651423 6.959220 8.009394 46 H 4.893491 7.393838 10.047836 3.847204 5.988058 47 H 6.780615 10.862500 14.484504 8.413446 9.693094 48 H 7.109494 9.856988 12.293008 6.111575 8.124920 6 7 8 9 10 6 N 0.000000 7 N 5.117256 0.000000 8 N 6.985558 2.255301 0.000000 9 N 7.603008 10.710006 12.826161 0.000000 10 C 3.191380 2.945080 4.383163 10.308547 0.000000 11 C 2.483722 4.438948 5.825914 10.025457 1.556547 12 C 3.572429 2.419651 3.596791 10.386236 1.549796 13 C 4.631541 3.311428 4.125996 11.733799 1.531782 14 C 3.005293 5.365030 6.865298 10.069503 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298455 12.859313 2.570148 17 C 5.440899 3.591818 4.417903 12.085278 2.544956 18 C 1.375836 5.982775 7.794076 6.859193 4.382548 19 C 6.832323 5.042351 4.745345 14.146976 3.860725 20 C 6.783245 4.579111 4.853177 13.434527 3.840059 21 C 6.065907 2.199278 1.324150 12.361968 3.507350 22 C 2.314976 6.420941 7.943364 7.767970 4.753125 23 C 7.360894 5.196004 4.986906 14.384492 4.326827 24 C 2.449015 6.709763 8.678928 5.391733 5.485057 25 C 6.431147 1.323528 1.353623 11.833977 4.039402 26 C 3.734808 7.910124 9.799656 4.832235 6.781905 27 C 2.828076 6.496647 8.632907 4.832435 5.530961 28 C 4.870238 8.772308 10.743651 3.509834 7.876988 29 C 4.212187 7.516905 9.686859 3.509830 6.824576 30 C 5.063535 8.599052 10.694622 2.592084 7.898136 31 C 6.457914 9.733797 11.846736 1.163544 9.214390 32 H 3.327943 4.925373 5.933718 10.930033 2.141516 33 H 2.999973 2.717624 4.209001 9.419746 2.165626 34 H 4.023518 3.298860 3.917513 11.049613 2.202774 35 H 2.764483 5.292403 7.051502 9.268910 2.819165 36 H 4.039536 5.460259 6.747589 11.021682 2.763189 37 H 3.252027 6.374522 7.830227 10.137566 3.497063 38 H 3.752562 1.945066 4.033505 9.616013 1.929756 39 H 5.199208 3.495494 4.751155 11.358111 2.709281 40 H 7.576733 5.867556 5.275032 15.005670 4.724237 41 H 7.518901 5.168299 5.456329 13.820845 4.711611 42 H 6.403648 3.227065 2.154215 12.974381 3.908374 43 H 3.358867 7.255820 8.682849 7.738120 5.766214 44 H 7.142482 2.102567 2.149698 12.021004 4.873412 45 H 4.093912 8.330785 10.071930 5.636192 7.082130 46 H 2.452409 5.729216 7.918479 5.653347 4.739161 47 H 5.836999 9.733494 11.646480 3.491130 8.862299 48 H 4.845972 7.645832 9.865060 3.491061 7.149341 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486854 17 C 3.561090 3.635194 1.395888 3.611513 4.890692 18 C 3.665200 4.404552 5.861331 4.277680 2.217233 19 C 4.445653 4.370775 2.449864 4.851223 5.829260 20 C 4.740912 4.791952 2.440275 4.675105 6.152066 21 C 4.803877 2.523854 3.402186 5.991623 5.401270 22 C 3.912913 4.504046 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528369 6.982788 5.318046 3.578056 25 C 5.570262 3.465740 4.006572 6.469774 6.135909 26 C 6.154007 6.680764 8.288423 6.583147 4.722123 27 C 5.200802 5.764159 6.971633 5.365764 4.115868 28 C 7.344292 7.807705 9.382834 7.655803 5.970290 29 C 6.562419 7.036368 8.237099 6.632474 5.501384 30 C 7.522429 7.965427 9.363147 7.679892 6.298551 31 C 8.895586 9.288196 10.656933 8.982953 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745510 1.088790 2.860913 4.219360 3.077382 35 H 2.164019 4.187900 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615207 4.907567 40 H 5.161664 5.049980 3.426969 5.635893 6.479564 41 H 5.624139 5.704418 3.426537 5.380063 7.007162 42 H 4.969629 2.862384 3.711720 6.238507 5.568647 43 H 4.949647 5.364374 7.153398 5.830690 3.498193 44 H 6.419479 4.448488 4.798620 7.183239 6.978317 45 H 6.339666 6.867377 8.570082 6.883509 4.849147 46 H 4.547175 5.149613 6.111834 4.615928 3.709168 47 H 8.285592 8.719487 10.374909 8.627787 6.868246 48 H 7.027726 7.464131 8.476824 6.967841 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440330 4.090187 6.840851 4.147673 4.709686 22 C 6.648725 7.243265 1.373378 8.011597 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709851 1.467735 9.232580 9.085671 25 C 4.603355 4.080345 7.279774 5.198589 4.728394 26 C 9.106826 9.076651 2.508191 10.473586 10.449516 27 C 8.053825 7.461042 2.478592 9.350851 8.835715 28 C 10.293234 10.057262 3.777471 11.649736 11.440155 29 C 9.370147 8.619760 3.758572 10.646902 9.980088 30 C 10.414491 9.856388 4.267150 11.731823 11.230967 31 C 11.754094 11.065239 5.695663 13.054486 12.426881 32 H 2.755097 3.857363 4.315327 3.989272 4.830683 33 H 4.123354 4.468655 3.613360 5.446781 5.718558 34 H 2.909062 4.160999 4.714491 4.188937 5.155750 35 H 4.550463 3.809562 4.075327 5.572132 4.968424 36 H 3.361556 2.986911 5.339842 4.148428 3.837465 37 H 4.552372 4.617141 4.323421 5.521531 5.573071 38 H 3.982394 2.865928 4.858596 5.029571 4.178410 39 H 3.355177 1.084344 6.524451 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348581 4.590956 7.110551 3.981118 5.089849 43 H 7.567558 8.279111 2.219712 8.922197 9.548593 44 H 5.484117 4.605305 7.995034 5.958817 5.139717 45 H 9.245921 9.484269 2.740926 10.618172 10.833798 46 H 7.275074 6.488351 2.666107 8.525881 7.851142 47 H 11.234541 11.094393 4.655270 12.600881 12.476670 48 H 9.697489 8.689227 4.628207 10.915651 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711892 8.835276 0.000000 24 C 7.860928 2.536322 9.745511 0.000000 25 C 2.089868 7.649840 5.229768 8.000725 0.000000 26 C 8.956969 3.029838 11.059243 1.403628 9.169887 27 C 7.984257 3.768231 9.670133 1.403630 7.769427 28 C 10.004169 4.411477 12.148412 2.425153 10.005285 29 C 9.140226 4.951303 10.892677 2.426029 8.734047 30 C 10.089616 5.212501 12.076072 2.799649 9.809717 31 C 11.325042 6.617338 13.335418 4.228188 10.895687 32 H 4.797983 4.233725 4.857403 5.688928 5.924691 33 H 3.247193 3.775440 6.101288 4.632160 3.889984 34 H 2.645731 4.498242 5.139480 5.982711 4.132621 35 H 6.304934 4.871677 5.719032 4.864286 6.452185 36 H 5.961834 5.803172 4.322746 6.375334 6.415581 37 H 6.876245 4.697689 5.948852 5.370253 7.496908 38 H 3.670966 5.579698 5.075818 5.536912 3.128996 39 H 4.553979 7.206639 3.374994 7.310130 4.102672 40 H 4.638234 8.531014 2.164101 9.965674 5.933370 41 H 5.519540 9.390192 2.146743 9.746185 5.203542 42 H 1.080768 6.923091 4.803472 8.248602 3.149764 43 H 7.584809 1.081203 9.808189 2.945843 8.443516 44 H 3.135220 8.478619 5.778379 8.579187 1.081219 45 H 9.135704 2.738507 11.322701 2.164575 9.573097 46 H 7.326389 4.029117 8.748950 2.148171 7.002373 47 H 10.886913 5.076503 13.148642 3.409850 10.947492 48 H 9.442721 5.892873 11.027649 3.411086 8.807768 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732459 4.912499 6.826570 6.151809 7.009421 34 H 7.025623 6.429341 8.245560 7.742258 8.564309 35 H 6.188035 4.660912 7.125909 5.841562 6.979946 36 H 7.661233 6.340432 8.715632 7.574486 8.680468 37 H 6.510340 5.573552 7.606833 6.817812 7.743597 38 H 6.875138 5.164604 7.722433 6.240709 7.449137 39 H 8.704194 6.881851 9.575604 7.946620 9.241727 40 H 11.150186 10.190974 12.375734 11.515072 12.545960 41 H 11.133133 9.364073 12.047985 10.426530 11.729435 42 H 9.279996 8.532271 10.409107 9.746170 10.623596 43 H 2.927461 4.311194 4.259348 5.312273 5.292579 44 H 9.751026 8.197540 10.478142 9.043687 10.156622 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324345 3.300742 0.000000 34 H 9.927289 2.577937 1.778456 0.000000 35 H 8.219182 3.061659 4.289984 4.727910 0.000000 36 H 9.955372 2.501115 4.743217 4.519873 1.775655 37 H 9.049428 2.483798 4.906072 4.855774 1.774296 38 H 8.614384 4.033245 2.566966 3.473979 3.487209 39 H 10.381480 4.310806 4.507701 4.621126 3.491358 40 H 13.895617 4.521079 6.125970 4.662370 6.452091 41 H 12.859539 5.808995 6.569865 6.159167 5.525971 42 H 11.906832 4.727133 3.640899 2.544183 6.712123 43 H 6.626588 5.172264 4.590858 5.263720 5.934401 44 H 11.148281 6.857774 4.779966 5.184239 7.047463 45 H 4.583062 6.842585 5.943773 7.048324 6.647932 46 H 4.597579 5.563232 4.414580 5.917217 3.817504 47 H 2.673750 8.957179 7.721314 9.091389 8.142052 48 H 2.673390 8.041716 6.638647 8.268502 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672887 2.394301 0.000000 40 H 4.960383 6.180205 6.006814 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501031 4.303223 42 H 6.195799 7.016219 4.496616 5.224566 4.234960 43 H 6.849167 5.674823 6.556665 8.261321 9.376366 44 H 7.091787 8.242650 3.647721 4.459272 6.724881 45 H 7.970261 6.712418 7.409654 9.223316 11.207300 46 H 5.513772 4.974124 4.243889 5.854392 9.416677 47 H 9.700539 8.515492 8.757880 10.637965 13.290574 48 H 7.821969 7.237311 6.325811 7.910764 11.840351 41 42 43 44 45 41 H 0.000000 42 H 5.989440 0.000000 43 H 10.433082 7.587727 0.000000 44 H 5.408649 4.166922 9.274815 0.000000 45 H 11.589751 9.338254 2.281049 10.236601 0.000000 46 H 8.334831 7.937010 4.777706 7.401966 4.298911 47 H 13.105120 11.247266 4.716002 11.429510 2.459395 48 H 10.352027 10.137722 6.332129 8.997113 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352970137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810400654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3420 3129. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001170 -0.000001774 -0.000001585 2 9 0.000000807 -0.000001227 0.000001021 3 9 -0.000000692 0.000000870 0.000002735 4 8 -0.000000543 0.000000727 0.000000442 5 7 0.000000478 -0.000000683 0.000002267 6 7 0.000000166 -0.000000122 -0.000001334 7 7 -0.000000257 0.000000199 0.000002711 8 7 0.000000338 -0.000000281 0.000003893 9 7 -0.000000847 0.000001257 -0.000003441 10 6 0.000000075 -0.000000061 0.000000751 11 6 0.000000200 -0.000000065 -0.000000579 12 6 0.000000578 -0.000000672 0.000001212 13 6 -0.000000119 0.000000319 0.000000953 14 6 -0.000000367 0.000000464 -0.000001287 15 6 0.000000465 -0.000000651 -0.000000982 16 6 0.000000160 -0.000000445 0.000001664 17 6 -0.000000930 0.000001116 0.000001378 18 6 0.000000402 -0.000000771 -0.000001948 19 6 0.000000044 -0.000000185 0.000001859 20 6 -0.000001089 0.000001304 0.000002110 21 6 0.000000699 -0.000001000 0.000003208 22 6 0.000001234 -0.000001557 -0.000001876 23 6 -0.000000381 0.000000756 0.000002063 24 6 0.000000293 -0.000000274 -0.000002213 25 6 -0.000000389 0.000000199 0.000003911 26 6 0.000000737 -0.000000745 -0.000002852 27 6 -0.000000386 0.000000651 -0.000002061 28 6 0.000000258 -0.000000394 -0.000003130 29 6 -0.000000616 0.000000968 -0.000002147 30 6 -0.000000275 0.000000544 -0.000002920 31 6 -0.000000709 0.000000877 -0.000003105 32 1 0.000000550 -0.000000735 -0.000000569 33 1 0.000000532 -0.000000799 0.000000906 34 1 0.000000907 -0.000001416 0.000001102 35 1 -0.000000728 0.000001102 -0.000001327 36 1 -0.000000596 0.000000843 -0.000000897 37 1 -0.000000231 0.000000376 -0.000002098 38 1 -0.000000622 0.000000855 0.000001330 39 1 -0.000001149 0.000001611 0.000001392 40 1 0.000000463 -0.000000700 0.000002046 41 1 -0.000001472 0.000002005 0.000002323 42 1 0.000000967 -0.000001519 0.000003194 43 1 0.000001607 -0.000002098 -0.000002234 44 1 -0.000000585 0.000000696 0.000004277 45 1 0.000001070 -0.000001464 -0.000003057 46 1 -0.000000631 0.000000958 -0.000001455 47 1 0.000000588 -0.000000745 -0.000003619 48 1 -0.000001174 0.000001684 -0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004277 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000046 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 2.09D-11 DEPred=-6.30D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.94400369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.707186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632391 2.627216 2 9 0 -3.562714 -1.019386 1.751031 3 9 0 -6.953512 -0.906454 -1.481377 4 8 0 -0.769920 0.276115 -1.203129 5 7 0 -2.139443 1.986225 0.764305 6 7 0 1.556493 -1.068168 0.257568 7 7 0 -1.855711 2.696807 -0.348955 8 7 0 -3.726997 3.486221 0.631602 9 7 0 8.614117 0.926882 -1.746294 10 6 0 -1.497959 -0.215967 -0.101469 11 6 0 -0.872973 -1.582256 0.305329 12 6 0 -1.382467 0.793791 1.068538 13 6 0 -2.971775 -0.418666 -0.466350 14 6 0 -0.802247 -2.536029 -0.888547 15 6 0 0.489478 -1.405539 0.914393 16 6 0 -3.934363 -0.804110 0.467466 17 6 0 -3.417757 -0.207627 -1.772131 18 6 0 2.656130 -0.963924 1.077845 19 6 0 -5.274466 -0.974710 0.158361 20 6 0 -4.752264 -0.367607 -2.134340 21 6 0 -3.261623 2.458907 1.325450 22 6 0 2.412124 -1.233200 2.402276 23 6 0 -5.660253 -0.748761 -1.156398 24 6 0 3.943306 -0.572075 0.491433 25 6 0 -2.836568 3.584769 -0.383148 26 6 0 5.139767 -0.644767 1.221753 27 6 0 3.983320 -0.109694 -0.833249 28 6 0 6.342741 -0.258786 0.652451 29 6 0 5.180898 0.277445 -1.414425 30 6 0 6.368255 0.205844 -0.671536 31 6 0 7.606028 0.603062 -1.263869 32 1 0 -1.530805 -2.008696 1.069483 33 1 0 -0.332052 1.063924 1.199483 34 1 0 -1.766358 0.383443 2.001118 35 1 0 -0.133949 -2.135075 -1.652019 36 1 0 -1.794048 -2.674806 -1.326886 37 1 0 -0.424299 -3.510986 -0.570033 38 1 0 -0.985776 1.225701 -1.277574 39 1 0 -2.686399 0.084256 -2.517598 40 1 0 -5.988679 -1.270772 0.917963 41 1 0 -5.088645 -0.201828 -3.152052 42 1 0 -3.687820 2.036056 2.224124 43 1 0 3.095440 -1.208824 3.239823 44 1 0 -2.900906 4.328218 -1.165566 45 1 0 5.137317 -1.016768 2.241281 46 1 0 3.057946 -0.056508 -1.396680 47 1 0 7.264295 -0.319359 1.222352 48 1 0 5.204628 0.636889 -2.438239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545427 4.266742 6.301802 0.000000 5 N 4.998354 3.468865 6.048632 2.944633 0.000000 6 N 2.562168 5.332832 8.687363 3.058256 4.821414 7 N 5.869607 4.597162 6.344561 2.787168 1.350844 8 N 7.094668 4.645494 5.845569 4.734482 2.188134 9 N 9.345172 12.817740 15.677448 9.422243 11.093437 10 C 3.815714 2.887985 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593722 2.916657 6.358416 2.409081 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826798 14 C 3.952747 4.109471 6.391011 2.829870 4.997078 15 C 1.749150 4.155640 7.834980 2.982943 4.293928 16 C 5.235167 1.353516 3.594958 3.737844 3.331039 17 C 6.233385 3.618375 3.615863 2.751147 3.588952 18 C 2.536710 6.255420 9.944755 4.298646 5.639078 19 C 6.554956 2.338522 2.347892 4.869205 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557357 21 C 5.884161 3.517144 5.730095 4.167359 1.340747 22 C 1.712500 6.014027 10.144193 5.040077 5.810714 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624108 11.079009 5.079908 6.604483 25 C 7.016494 5.126427 6.190834 3.986301 2.087577 26 C 4.702662 8.726606 12.394466 6.453873 7.753597 27 C 4.966883 8.027993 10.984953 4.783194 6.665829 28 C 6.077045 9.995171 13.481953 7.370159 8.774966 29 C 6.285575 9.388963 12.192211 5.954568 7.826505 30 C 6.759459 10.295347 13.392630 7.158287 8.809785 31 C 8.183989 11.681728 14.639200 8.382547 10.049917 32 H 2.797387 2.360487 6.093241 3.311205 4.052526 33 H 3.241238 3.883499 7.410340 2.566109 2.075254 34 H 3.293705 2.292895 6.379512 3.357322 2.058593 35 H 4.400838 4.958018 6.931455 2.533732 5.181287 36 H 4.822370 3.916908 5.456281 3.126034 5.120311 37 H 3.893452 4.630881 7.088354 3.855178 5.911134 38 H 5.144999 4.566561 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331852 3.832432 40 H 6.973150 2.577306 2.611601 5.841861 5.044627 41 H 8.347288 5.199720 2.601035 4.762155 5.368727 42 H 5.781127 3.094381 5.749248 4.832969 2.128620 43 H 2.449357 6.825204 11.106872 6.073374 6.613662 44 H 7.958102 6.127104 6.627605 4.578433 3.128764 45 H 4.435178 8.713833 12.651423 6.959235 8.009410 46 H 4.893489 7.393805 10.047829 3.847162 5.987943 47 H 6.780615 10.862489 14.484504 8.413451 9.693080 48 H 7.109492 9.856953 12.293001 6.111537 8.124800 6 7 8 9 10 6 N 0.000000 7 N 5.117229 0.000000 8 N 6.985530 2.255300 0.000000 9 N 7.603008 10.709924 12.826055 0.000000 10 C 3.191368 2.945078 4.383172 10.308522 0.000000 11 C 2.483722 4.438946 5.825922 10.025458 1.556547 12 C 3.572401 2.419652 3.596792 10.386177 1.549796 13 C 4.631535 3.311427 4.126015 11.733782 1.531782 14 C 3.005304 5.365027 6.865312 10.069528 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152560 4.298474 12.859293 2.570149 17 C 5.440898 3.591817 4.417926 12.085270 2.544956 18 C 1.375835 5.982760 7.794051 6.859192 4.382542 19 C 6.832318 5.042349 4.745368 14.146960 3.860726 20 C 6.783246 4.579111 4.853205 13.434523 3.840060 21 C 6.065878 2.199277 1.324150 12.361873 3.507358 22 C 2.314976 6.420953 7.943364 7.767967 4.753131 23 C 7.360892 5.196002 4.986933 14.384484 4.326827 24 C 2.449016 6.709727 8.678881 5.391731 5.485044 25 C 6.431121 1.323528 1.353623 11.833879 4.039407 26 C 3.734806 7.910117 9.799635 4.832235 6.781902 27 C 2.828081 6.496558 8.632808 4.832434 5.530932 28 C 4.870236 8.772284 10.743609 3.509834 7.876980 29 C 4.212190 7.516808 9.686747 3.509829 6.824546 30 C 5.063536 8.598987 10.694539 2.592083 7.898115 31 C 6.457914 9.733722 11.846640 1.163544 9.214367 32 H 3.327944 4.925372 5.933727 10.930035 2.141515 33 H 2.999937 2.717628 4.208998 9.419677 2.165626 34 H 4.023491 3.298860 3.917513 11.049556 2.202772 35 H 2.764490 5.292402 7.051517 9.268933 2.819167 36 H 4.039543 5.460254 6.747609 11.021704 2.763187 37 H 3.252049 6.374520 7.830239 10.137614 3.497063 38 H 3.752549 1.945064 4.033509 9.615973 1.929756 39 H 5.199207 3.495494 4.751176 11.358107 2.709280 40 H 7.576727 5.867554 5.275054 15.005652 4.724238 41 H 7.518904 5.168298 5.456357 13.820847 4.711612 42 H 6.403621 3.227065 2.154214 12.974287 3.908386 43 H 3.358867 7.255838 8.682852 7.738114 5.766222 44 H 7.142457 2.102567 2.149697 12.020902 4.873415 45 H 4.093905 8.330810 10.071943 5.636192 7.082136 46 H 2.452417 5.729091 7.918352 5.653346 4.739121 47 H 5.836996 9.733487 11.646455 3.491131 8.862296 48 H 4.845976 7.645702 9.864915 3.491059 7.149303 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561091 3.635195 1.395888 3.611519 4.890694 18 C 3.665199 4.404533 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851234 5.829258 20 C 4.740913 4.791952 2.440275 4.675113 6.152068 21 C 4.803883 2.523855 3.402203 5.991636 5.401266 22 C 3.912913 4.504050 6.154579 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183270 6.522172 24 C 4.924596 5.528336 6.982780 5.318057 3.578056 25 C 5.570265 3.465741 4.006582 6.469780 6.135909 26 C 6.154004 6.680752 8.288421 6.583143 4.722121 27 C 5.200806 5.764090 6.971615 5.365800 4.115871 28 C 7.344290 7.807681 9.382829 7.655806 5.970288 29 C 6.562423 7.036297 8.237080 6.632512 5.501386 30 C 7.522430 7.965377 9.363134 7.679913 6.298551 31 C 8.895587 9.288140 10.656917 8.982976 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845061 1.092469 3.455605 4.188151 2.618098 34 H 2.745507 1.088790 2.860909 4.219359 3.077374 35 H 2.164018 4.187897 3.522091 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746290 3.881243 2.131195 3.615208 4.907571 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624140 5.704419 3.426537 5.380070 7.007165 42 H 4.969639 2.862386 3.711741 6.238526 5.568643 43 H 4.949648 5.364382 7.153402 5.830684 3.498193 44 H 6.419482 4.448489 4.798628 7.183244 6.978317 45 H 6.339659 6.867389 8.570085 6.883487 4.849142 46 H 4.547182 5.149521 6.111808 4.615985 3.709173 47 H 8.285588 8.719475 10.374907 8.627782 6.868243 48 H 7.027732 7.464042 8.476798 6.967892 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440348 4.090207 6.840825 4.147693 4.709707 22 C 6.648722 7.243271 1.373378 8.011593 8.524001 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881122 7.709850 1.467735 9.232571 9.085672 25 C 4.603364 4.080358 7.279755 5.198599 4.728408 26 C 9.106820 9.076654 2.508191 10.473581 10.449519 27 C 8.053805 7.461034 2.478592 9.350836 8.835711 28 C 10.293225 10.057263 3.777470 11.649728 11.440157 29 C 9.370126 8.619751 3.758572 10.646886 9.980084 30 C 10.414475 9.856384 4.267149 11.731811 11.230966 31 C 11.754076 11.065233 5.695662 13.054472 12.426879 32 H 2.755095 3.857358 4.315326 3.989269 4.830679 33 H 4.123354 4.468658 3.613336 5.446780 5.718560 34 H 2.909057 4.160996 4.714471 4.188932 5.155746 35 H 4.550476 3.809577 4.075327 5.572148 4.968442 36 H 3.361570 2.986912 5.339844 4.148444 3.837472 37 H 4.552377 4.617143 4.323432 5.521537 5.573075 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348607 4.590980 7.110523 3.981147 5.089876 43 H 7.567555 8.279119 2.219712 8.922194 9.548598 44 H 5.484124 4.605317 7.995018 5.958826 5.139730 45 H 9.245919 9.484275 2.740924 10.618170 10.833803 46 H 7.275049 6.488337 2.666108 8.525862 7.851134 47 H 11.234535 11.094397 4.655269 12.600876 12.476674 48 H 9.697462 8.689214 4.628207 10.915631 10.012047 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711914 8.835276 0.000000 24 C 7.860881 2.536322 9.745507 0.000000 25 C 2.089868 7.649848 5.229780 8.000684 0.000000 26 C 8.956947 3.029839 11.059242 1.403628 9.169874 27 C 7.984165 3.768228 9.670125 1.403630 7.769331 28 C 10.004129 4.411476 12.148410 2.425153 10.005253 29 C 9.140123 4.951300 10.892668 2.426028 8.733938 30 C 10.089539 5.212499 12.076066 2.799648 9.809642 31 C 11.324954 6.617335 13.335411 4.228187 10.895598 32 H 4.797992 4.233724 4.857399 5.688929 5.924695 33 H 3.247189 3.775446 6.101289 4.632118 3.889985 34 H 2.645731 4.498242 5.139475 5.982678 4.132621 35 H 6.304945 4.871670 5.719050 4.864294 6.452193 36 H 5.961851 5.803168 4.322759 6.375343 6.415588 37 H 6.876255 4.697682 5.948859 5.370277 7.496913 38 H 3.670969 5.579715 5.075817 5.536898 3.128998 39 H 4.553995 7.206649 3.374994 7.310132 4.102685 40 H 4.638253 8.531007 2.164101 9.965663 5.933378 41 H 5.519561 9.390198 2.146743 9.746190 5.203557 42 H 1.080768 6.923083 4.803501 8.248554 3.149764 43 H 7.584809 1.081203 9.808189 2.945841 8.443529 44 H 3.135220 8.478629 5.778390 8.579147 1.081218 45 H 9.135713 2.738511 11.322701 2.164574 9.573119 46 H 7.326272 4.029114 8.748939 2.148172 7.002245 47 H 10.886888 5.076504 13.148641 3.409850 10.947478 48 H 9.442591 5.892869 11.027637 3.411086 8.807623 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134506 8.076437 7.512869 8.386327 33 H 5.732444 4.912414 6.826541 6.151721 7.009360 34 H 7.025610 6.429278 8.245536 7.742192 8.564260 35 H 6.188025 4.660949 7.125907 5.841600 6.979964 36 H 7.661228 6.340462 8.715634 7.574518 8.680485 37 H 6.510340 5.573614 7.606845 6.817876 7.743637 38 H 6.875141 5.164554 7.722426 6.240656 7.449105 39 H 8.704200 6.881846 9.575608 7.946614 9.241726 40 H 11.150179 10.190957 12.375724 11.515054 12.545945 41 H 11.133139 9.364074 12.047991 10.426532 11.729438 42 H 9.279970 8.532183 10.409064 9.746071 10.623519 43 H 2.927463 4.311187 4.259347 5.312265 5.292573 44 H 9.751015 8.197442 10.478111 9.043575 10.156544 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324279 3.300743 0.000000 34 H 9.927236 2.577937 1.778457 0.000000 35 H 8.219203 3.061658 4.289976 4.727907 0.000000 36 H 9.955392 2.501117 4.743214 4.519875 1.775655 37 H 9.049473 2.483796 4.906067 4.855772 1.774296 38 H 8.614347 4.033244 2.566971 3.473979 3.487209 39 H 10.381477 4.310800 4.507703 4.621123 3.491369 40 H 13.895601 4.521077 6.125969 4.662365 6.452108 41 H 12.859542 5.808990 6.569868 6.159163 5.525989 42 H 11.906745 4.727148 3.640894 2.544184 6.712139 43 H 6.626582 5.172264 4.590869 5.263724 5.934392 44 H 11.148189 6.857777 4.779967 5.184239 7.047470 45 H 4.583063 6.842578 5.943788 7.048333 6.647904 46 H 4.597578 5.563239 4.414466 5.917136 3.817568 47 H 2.673750 8.957176 7.721300 9.091375 8.142041 48 H 2.673390 8.041723 6.638540 8.268421 6.066493 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134726 4.672887 2.394300 0.000000 40 H 4.960402 6.180212 6.006813 4.954214 0.000000 41 H 4.505687 6.274829 4.731283 2.501032 4.303223 42 H 6.195826 7.016235 4.496621 5.224585 4.234988 43 H 6.849163 5.674814 6.556685 8.261333 9.376358 44 H 7.091791 8.242655 3.647723 4.459284 6.724888 45 H 7.970240 6.712390 7.409674 9.223324 11.207296 46 H 5.513819 4.974212 4.243811 5.854380 9.416657 47 H 9.700532 8.515492 8.757883 10.637972 13.290567 48 H 7.822014 7.237395 6.325737 7.910753 11.840329 41 42 43 44 45 41 H 0.000000 42 H 5.989466 0.000000 43 H 10.433090 7.587721 0.000000 44 H 5.408664 4.166922 9.274829 0.000000 45 H 11.589757 9.338258 2.281060 10.236626 0.000000 46 H 8.334830 7.936901 4.777698 7.401834 4.298912 47 H 13.105127 11.247237 4.716004 11.429498 2.459396 48 H 10.352027 10.137600 6.332119 8.996960 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356470996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813902189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2266 83. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001384 -0.000001704 -0.000001210 2 9 0.000000922 -0.000001212 0.000001093 3 9 -0.000000620 0.000000896 0.000002717 4 8 -0.000000614 0.000000819 0.000000753 5 7 0.000000260 -0.000000357 0.000002371 6 7 0.000000051 -0.000000250 -0.000001485 7 7 -0.000000154 0.000000203 0.000002688 8 7 0.000000137 -0.000000683 0.000004333 9 7 -0.000000795 0.000001240 -0.000003434 10 6 -0.000000110 0.000000177 0.000000384 11 6 0.000000196 -0.000000453 -0.000000602 12 6 0.000000405 -0.000000825 0.000001215 13 6 -0.000000249 0.000000194 0.000001412 14 6 -0.000000387 0.000000708 -0.000001252 15 6 0.000000454 -0.000000553 -0.000001383 16 6 0.000000317 -0.000000296 0.000001031 17 6 -0.000000763 0.000001122 0.000001590 18 6 0.000000727 -0.000000576 -0.000001793 19 6 0.000000110 -0.000000187 0.000001869 20 6 -0.000000877 0.000001376 0.000001973 21 6 0.000000444 -0.000000852 0.000003238 22 6 0.000001085 -0.000001602 -0.000001995 23 6 -0.000000725 0.000000593 0.000002360 24 6 0.000000186 -0.000000311 -0.000002228 25 6 0.000000077 0.000000152 0.000003545 26 6 0.000000409 -0.000000778 -0.000002809 27 6 -0.000000376 0.000000500 -0.000001747 28 6 0.000000420 -0.000000323 -0.000003182 29 6 -0.000000723 0.000001018 -0.000002368 30 6 -0.000000356 0.000000462 -0.000002749 31 6 -0.000000466 0.000000969 -0.000003259 32 1 0.000000519 -0.000000752 -0.000000590 33 1 0.000000594 -0.000000838 0.000000865 34 1 0.000001009 -0.000001293 0.000001148 35 1 -0.000000775 0.000001042 -0.000001314 36 1 -0.000000583 0.000000838 -0.000000897 37 1 -0.000000200 0.000000333 -0.000002095 38 1 -0.000000596 0.000000770 0.000001284 39 1 -0.000001221 0.000001628 0.000001313 40 1 0.000000460 -0.000000693 0.000001995 41 1 -0.000001480 0.000002012 0.000002297 42 1 0.000001112 -0.000001571 0.000003065 43 1 0.000001509 -0.000002153 -0.000002226 44 1 -0.000000617 0.000000753 0.000004258 45 1 0.000001102 -0.000001404 -0.000003102 46 1 -0.000000680 0.000000939 -0.000001460 47 1 0.000000596 -0.000000721 -0.000003634 48 1 -0.000001122 0.000001643 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004333 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000054 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.64D-11 DEPred=-1.71D-11 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.95670939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 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0.00000 -2.96732 D47 1.20556 -0.00000 0.00000 0.00000 0.00000 1.20557 D48 -3.05740 -0.00000 0.00000 -0.00000 -0.00000 -3.05740 D49 0.07274 0.00000 0.00000 -0.00000 -0.00000 0.07274 D50 1.15534 -0.00000 0.00000 -0.00000 -0.00000 1.15534 D51 -1.99770 -0.00000 0.00000 0.00000 0.00000 -1.99770 D52 -0.95619 -0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.17395 -0.00000 0.00000 -0.00000 -0.00000 2.17395 D54 1.11577 -0.00000 0.00000 -0.00001 -0.00001 1.11576 D55 -0.98281 -0.00000 0.00000 -0.00001 -0.00001 -0.98282 D56 -3.07504 -0.00000 0.00000 -0.00001 -0.00001 -3.07505 D57 -1.05367 0.00000 0.00000 -0.00000 -0.00000 -1.05367 D58 3.13093 0.00000 0.00000 -0.00000 -0.00000 3.13093 D59 1.03871 0.00000 0.00000 -0.00000 -0.00000 1.03870 D60 -3.12180 -0.00000 0.00000 -0.00001 -0.00001 -3.12180 D61 1.06281 -0.00000 0.00000 -0.00001 -0.00001 1.06280 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87902 -0.00000 0.00000 -0.00003 -0.00003 1.87899 D64 -1.25157 -0.00000 0.00000 -0.00003 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3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.247419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632335 2.627222 2 9 0 -3.562722 -1.019413 1.751016 3 9 0 -6.953494 -0.906475 -1.481420 4 8 0 -0.769917 0.276161 -1.203098 5 7 0 -2.139480 1.986225 0.764345 6 7 0 1.556504 -1.068158 0.257566 7 7 0 -1.855742 2.696830 -0.348899 8 7 0 -3.727068 3.486185 0.631632 9 7 0 8.614149 0.926780 -1.746332 10 6 0 -1.497962 -0.215945 -0.101454 11 6 0 -0.872965 -1.582235 0.305328 12 6 0 -1.382490 0.793798 1.068568 13 6 0 -2.971771 -0.418655 -0.466350 14 6 0 -0.802232 -2.535993 -0.888559 15 6 0 0.489486 -1.405513 0.914393 16 6 0 -3.934363 -0.804123 0.467451 17 6 0 -3.417744 -0.207600 -1.772132 18 6 0 2.656139 -0.963902 1.077844 19 6 0 -5.274461 -0.974735 0.158332 20 6 0 -4.752247 -0.367591 -2.134355 21 6 0 -3.261684 2.458872 1.325475 22 6 0 2.412127 -1.233153 2.402279 23 6 0 -5.660239 -0.748771 -1.156427 24 6 0 3.943319 -0.572075 0.491427 25 6 0 -2.836619 3.584770 -0.383098 26 6 0 5.139771 -0.644713 1.221766 27 6 0 3.983346 -0.109770 -0.833281 28 6 0 6.342750 -0.258758 0.652455 29 6 0 5.180928 0.277343 -1.414466 30 6 0 6.368277 0.205793 -0.671558 31 6 0 7.606056 0.602984 -1.263901 32 1 0 -1.530793 -2.008689 1.069478 33 1 0 -0.332080 1.063943 1.199522 34 1 0 -1.766381 0.383434 2.001142 35 1 0 -0.133942 -2.135022 -1.652029 36 1 0 -1.794034 -2.674777 -1.326895 37 1 0 -0.424270 -3.510949 -0.570058 38 1 0 -0.985782 1.225744 -1.277534 39 1 0 -2.686384 0.084302 -2.517589 40 1 0 -5.988678 -1.270817 0.917923 41 1 0 -5.088621 -0.201801 -3.152068 42 1 0 -3.687888 2.035995 2.224132 43 1 0 3.095440 -1.208769 3.239829 44 1 0 -2.900960 4.328230 -1.165506 45 1 0 5.137313 -1.016650 2.241317 46 1 0 3.057978 -0.056624 -1.396726 47 1 0 7.264297 -0.319289 1.222372 48 1 0 5.204669 0.636727 -2.438301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545401 4.266740 6.301803 0.000000 5 N 4.998323 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332846 8.687363 3.058261 4.821449 7 N 5.869572 4.597161 6.344563 2.787170 1.350844 8 N 7.094640 4.645476 5.845535 4.734473 2.188133 9 N 9.345175 12.817773 15.677452 9.422266 11.093532 10 C 3.815697 2.887983 5.669565 1.409198 2.451675 11 C 2.840250 3.105089 6.373536 2.395747 3.814271 12 C 3.593693 2.916656 6.358416 2.409080 1.444807 13 C 4.998472 2.372097 4.137929 2.423578 2.826795 14 C 3.952763 4.109461 6.390996 2.829874 4.997077 15 C 1.749151 4.155647 7.834980 2.982933 4.293933 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233376 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255436 9.944756 4.298641 5.639104 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394579 4.115330 2.358433 4.140122 4.557353 21 C 5.884136 3.517126 5.730068 4.167351 1.340747 22 C 1.712500 6.014038 10.144195 5.040057 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624128 11.079011 5.079912 6.604531 25 C 7.016461 5.126419 6.190820 3.986296 2.087576 26 C 4.702662 8.726620 12.394467 6.453866 7.753616 27 C 4.966885 8.028025 10.984957 4.783222 6.665928 28 C 6.077046 9.995190 13.481953 7.370159 8.775004 29 C 6.285578 9.388998 12.192215 5.954597 7.826613 30 C 6.759461 10.295375 13.392633 7.158303 8.809863 31 C 8.183992 11.681759 14.639203 8.382567 10.050005 32 H 2.797391 2.360487 6.093246 3.311205 4.052524 33 H 3.241202 3.883500 7.410339 2.566104 2.075254 34 H 3.293681 2.292899 6.379517 3.357321 2.058593 35 H 4.400854 4.958007 6.931430 2.533733 5.181286 36 H 4.822381 3.916890 5.456262 3.126047 5.120308 37 H 3.893479 4.630877 7.088344 3.855179 5.911133 38 H 5.144968 4.566560 6.340466 0.976652 2.465485 39 H 6.427108 4.495236 4.501501 2.331854 3.832429 40 H 6.973156 2.577306 2.611602 5.841861 5.044624 41 H 8.347282 5.199720 2.601035 4.762156 5.368722 42 H 5.781106 3.094353 5.749211 4.832958 2.128620 43 H 2.449355 6.825214 11.106874 6.073352 6.613652 44 H 7.958068 6.127097 6.627591 4.578430 3.128764 45 H 4.435178 8.713840 12.651424 6.959218 8.009395 46 H 4.893491 7.393843 10.047835 3.847209 5.988074 47 H 6.780615 10.862504 14.484504 8.413445 9.693101 48 H 7.109495 9.856994 12.293007 6.111579 8.124937 6 7 8 9 10 6 N 0.000000 7 N 5.117261 0.000000 8 N 6.985563 2.255301 0.000000 9 N 7.603008 10.710019 12.826180 0.000000 10 C 3.191382 2.945080 4.383161 10.308551 0.000000 11 C 2.483722 4.438949 5.825913 10.025457 1.556548 12 C 3.572435 2.419651 3.596791 10.386247 1.549796 13 C 4.631542 3.311429 4.125992 11.733801 1.531782 14 C 3.005291 5.365030 6.865294 10.069499 2.546800 15 C 1.297597 4.891342 6.464363 8.861670 2.529222 16 C 5.501217 4.152562 4.298450 12.859316 2.570148 17 C 5.440898 3.591819 4.417897 12.085277 2.544956 18 C 1.375836 5.982778 7.794081 6.859193 4.382549 19 C 6.832324 5.042352 4.745339 14.146978 3.860725 20 C 6.783245 4.579112 4.853171 13.434526 3.840059 21 C 6.065913 2.199278 1.324149 12.361986 3.507348 22 C 2.314976 6.420939 7.943365 7.767970 4.753124 23 C 7.360894 5.196005 4.986899 14.384492 4.326827 24 C 2.449015 6.709769 8.678938 5.391733 5.485059 25 C 6.431152 1.323528 1.353623 11.833993 4.039401 26 C 3.734809 7.910127 9.799664 4.832235 6.781906 27 C 2.828076 6.496659 8.632922 4.832436 5.530965 28 C 4.870238 8.772314 10.743661 3.509834 7.876990 29 C 4.212186 7.516920 9.686876 3.509830 6.824581 30 C 5.063535 8.599062 10.694637 2.592084 7.898139 31 C 6.457914 9.733809 11.846754 1.163544 9.214394 32 H 3.327943 4.925373 5.933715 10.930032 2.141516 33 H 2.999981 2.717623 4.209002 9.419760 2.165626 34 H 4.023524 3.298860 3.917513 11.049624 2.202774 35 H 2.764482 5.292404 7.051498 9.268906 2.819164 36 H 4.039535 5.460261 6.747585 11.021678 2.763190 37 H 3.252023 6.374523 7.830224 10.137558 3.497063 38 H 3.752564 1.945067 4.033504 9.616019 1.929756 39 H 5.199206 3.495495 4.751150 11.358110 2.709282 40 H 7.576735 5.867556 5.275027 15.005673 4.724237 41 H 7.518900 5.168299 5.456322 13.820842 4.711611 42 H 6.403654 3.227065 2.154215 12.974400 3.908371 43 H 3.358867 7.255817 8.682850 7.738121 5.766213 44 H 7.142486 2.102567 2.149698 12.021021 4.873411 45 H 4.093912 8.330785 10.071934 5.636191 7.082130 46 H 2.452408 5.729232 7.918496 5.653348 4.739166 47 H 5.836999 9.733498 11.646489 3.491130 8.862301 48 H 4.845971 7.645851 9.865081 3.491061 7.149347 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827320 4.486855 17 C 3.561090 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404557 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851220 5.829261 20 C 4.740911 4.791952 2.440275 4.675103 6.152065 21 C 4.803875 2.523854 3.402182 5.991620 5.401271 22 C 3.912913 4.504046 6.154575 4.781120 2.437224 23 C 5.074386 5.062535 2.795182 5.183256 6.522172 24 C 4.924596 5.528376 6.982789 5.318044 3.578056 25 C 5.570261 3.465740 4.006570 6.469772 6.135909 26 C 6.154007 6.680769 8.288423 6.583147 4.722123 27 C 5.200802 5.764170 6.971635 5.365759 4.115868 28 C 7.344292 7.807711 9.382835 7.655802 5.970290 29 C 6.562419 7.036380 8.237102 6.632469 5.501384 30 C 7.522429 7.965437 9.363149 7.679889 6.298551 31 C 8.895586 9.288206 10.656935 8.982949 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188157 2.618107 34 H 2.745511 1.088790 2.860914 4.219361 3.077384 35 H 2.164019 4.187900 3.522077 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728871 39 H 3.746292 3.881243 2.131195 3.615206 4.907566 40 H 5.161664 5.049980 3.426969 5.635890 6.479565 41 H 5.624139 5.704418 3.426537 5.380060 7.007161 42 H 4.969626 2.862384 3.711714 6.238503 5.568648 43 H 4.949647 5.364374 7.153397 5.830691 3.498193 44 H 6.419479 4.448488 4.798619 7.183238 6.978317 45 H 6.339667 6.867379 8.570082 6.883511 4.849148 46 H 4.547174 5.149626 6.111836 4.615921 3.709168 47 H 8.285592 8.719492 10.374910 8.627787 6.868246 48 H 7.027725 7.464145 8.476827 6.967834 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440326 4.090183 6.840857 4.147668 4.709680 22 C 6.648727 7.243263 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881136 7.709850 1.467735 9.232581 9.085670 25 C 4.603353 4.080342 7.279777 5.198587 4.728392 26 C 9.106828 9.076649 2.508191 10.473588 10.449515 27 C 8.053828 7.461042 2.478592 9.350853 8.835714 28 C 10.293236 10.057261 3.777471 11.649737 11.440153 29 C 9.370151 8.619760 3.758572 10.646904 9.980087 30 C 10.414494 9.856388 4.267150 11.731825 11.230966 31 C 11.754097 11.065239 5.695663 13.054488 12.426880 32 H 2.755098 3.857364 4.315327 3.989273 4.830684 33 H 4.123354 4.468655 3.613366 5.446781 5.718558 34 H 2.909063 4.160999 4.714497 4.188937 5.155750 35 H 4.550460 3.809558 4.075326 5.572128 4.968419 36 H 3.361552 2.986910 5.339841 4.148424 3.837463 37 H 4.552371 4.617139 4.323419 5.521529 5.573069 38 H 3.982394 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084344 6.524449 3.870433 2.149154 40 H 2.154283 3.869951 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857441 3.404513 1.084608 42 H 3.348575 4.590950 7.110558 3.981110 5.089842 43 H 7.567559 8.279110 2.219712 8.922199 9.548592 44 H 5.484115 4.605303 7.995037 5.958816 5.139714 45 H 9.245922 9.484268 2.740926 10.618174 10.833797 46 H 7.275077 6.488351 2.666107 8.525883 7.851141 47 H 11.234544 11.094392 4.655270 12.600883 12.476669 48 H 9.697492 8.689227 4.628206 10.915653 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711887 8.835277 0.000000 24 C 7.860938 2.536322 9.745511 0.000000 25 C 2.089868 7.649839 5.229766 8.000732 0.000000 26 C 8.956977 3.029838 11.059243 1.403627 9.169892 27 C 7.984272 3.768231 9.670134 1.403630 7.769441 28 C 10.004180 4.411477 12.148413 2.425153 10.005293 29 C 9.140243 4.951303 10.892677 2.426029 8.734063 30 C 10.089631 5.212502 12.076072 2.799649 9.809730 31 C 11.325058 6.617339 13.335418 4.228189 10.895702 32 H 4.797981 4.233725 4.857404 5.688928 5.924690 33 H 3.247194 3.775440 6.101288 4.632169 3.889984 34 H 2.645732 4.498244 5.139481 5.982718 4.132621 35 H 6.304931 4.871679 5.719027 4.864285 6.452183 36 H 5.961829 5.803172 4.322743 6.375332 6.415579 37 H 6.876243 4.697690 5.948851 5.370248 7.496906 38 H 3.670965 5.579694 5.075818 5.536914 3.128995 39 H 4.553975 7.206637 3.374994 7.310128 4.102669 40 H 4.638229 8.531017 2.164101 9.965676 5.933368 41 H 5.519534 9.390190 2.146743 9.746183 5.203539 42 H 1.080768 6.923095 4.803465 8.248613 3.149764 43 H 7.584811 1.081203 9.808190 2.945843 8.443515 44 H 3.135220 8.478618 5.778377 8.579193 1.081219 45 H 9.135708 2.738507 11.322701 2.164575 9.573098 46 H 7.326406 4.029117 8.748950 2.148171 7.002390 47 H 10.886923 5.076503 13.148642 3.409850 10.947498 48 H 9.442740 5.892874 11.027649 3.411087 8.807788 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428540 32 H 6.810290 6.134502 8.076438 7.512864 8.386325 33 H 5.732465 4.912513 6.826578 6.151823 7.009433 34 H 7.025628 6.429352 8.245567 7.742270 8.564319 35 H 6.188035 4.660907 7.125908 5.841557 6.979943 36 H 7.661233 6.340428 8.715631 7.574481 8.680465 37 H 6.510338 5.573543 7.606829 6.817802 7.743589 38 H 6.875138 5.164610 7.722434 6.240716 7.449141 39 H 8.704192 6.881850 9.575602 7.946619 9.241726 40 H 11.150189 10.190976 12.375736 11.515074 12.545962 41 H 11.133131 9.364071 12.047982 10.426527 11.729432 42 H 9.280005 8.532286 10.409119 9.746186 10.623611 43 H 2.927461 4.311194 4.259348 5.312274 5.292580 44 H 9.751030 8.197553 10.478149 9.043703 10.156634 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324358 3.300742 0.000000 34 H 9.927300 2.577936 1.778456 0.000000 35 H 8.219178 3.061659 4.289986 4.727910 0.000000 36 H 9.955369 2.501114 4.743218 4.519873 1.775655 37 H 9.049420 2.483799 4.906073 4.855775 1.774296 38 H 8.614389 4.033245 2.566966 3.473979 3.487209 39 H 10.381478 4.310807 4.507701 4.621127 3.491354 40 H 13.895620 4.521080 6.125970 4.662370 6.452088 41 H 12.859536 5.808996 6.569865 6.159167 5.525966 42 H 11.906849 4.727130 3.640901 2.544183 6.712119 43 H 6.626589 5.172265 4.590856 5.263721 5.934402 44 H 11.148296 6.857773 4.779965 5.184239 7.047461 45 H 4.583062 6.842586 5.943775 7.048327 6.647934 46 H 4.597579 5.563231 4.414597 5.917229 3.817496 47 H 2.673750 8.957179 7.721321 9.091395 8.142052 48 H 2.673390 8.041715 6.638664 8.268515 6.066431 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822041 0.000000 39 H 3.134734 4.672886 2.394301 0.000000 40 H 4.960378 6.180203 6.006814 4.954214 0.000000 41 H 4.505682 6.274823 4.731284 2.501031 4.303222 42 H 6.195793 7.016216 4.496615 5.224561 4.234952 43 H 6.849168 5.674824 6.556660 8.261319 9.376369 44 H 7.091786 8.242649 3.647721 4.459270 6.724879 45 H 7.970263 6.712419 7.409651 9.223314 11.207303 46 H 5.513766 4.974112 4.243898 5.854391 9.416679 47 H 9.700538 8.515490 8.757880 10.637963 13.290577 48 H 7.821963 7.237299 6.325821 7.910763 11.840353 41 42 43 44 45 41 H 0.000000 42 H 5.989433 0.000000 43 H 10.433081 7.587731 0.000000 44 H 5.408647 4.166922 9.274812 0.000000 45 H 11.589749 9.338260 2.281048 10.236601 0.000000 46 H 8.334829 7.937025 4.777707 7.401982 4.298911 47 H 13.105117 11.247277 4.716002 11.429516 2.459395 48 H 10.352024 10.137741 6.332129 8.997133 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352589868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810020200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3343 2803. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001159 -0.000001798 -0.000001634 2 9 0.000000772 -0.000001218 0.000000948 3 9 -0.000000763 0.000000861 0.000002721 4 8 -0.000000515 0.000000741 0.000000390 5 7 0.000000466 -0.000000766 0.000002324 6 7 0.000000279 -0.000000056 -0.000001341 7 7 -0.000000238 0.000000163 0.000002718 8 7 0.000000428 -0.000000232 0.000003828 9 7 -0.000000867 0.000001267 -0.000003437 10 6 0.000000036 -0.000000129 0.000000814 11 6 0.000000140 0.000000038 -0.000000598 12 6 0.000000595 -0.000000645 0.000001193 13 6 -0.000000183 0.000000324 0.000000890 14 6 -0.000000372 0.000000398 -0.000001297 15 6 0.000000465 -0.000000689 -0.000000855 16 6 0.000000177 -0.000000462 0.000001728 17 6 -0.000000886 0.000001107 0.000001440 18 6 0.000000306 -0.000000841 -0.000001940 19 6 0.000000101 -0.000000181 0.000001904 20 6 -0.000001125 0.000001301 0.000002095 21 6 0.000000794 -0.000001022 0.000003157 22 6 0.000001259 -0.000001532 -0.000001882 23 6 -0.000000310 0.000000777 0.000002048 24 6 0.000000307 -0.000000271 -0.000002204 25 6 -0.000000571 0.000000259 0.000003969 26 6 0.000000802 -0.000000742 -0.000002862 27 6 -0.000000392 0.000000682 -0.000002122 28 6 0.000000215 -0.000000423 -0.000003095 29 6 -0.000000615 0.000000958 -0.000002113 30 6 -0.000000274 0.000000556 -0.000002948 31 6 -0.000000713 0.000000864 -0.000003096 32 1 0.000000565 -0.000000731 -0.000000567 33 1 0.000000537 -0.000000780 0.000000917 34 1 0.000000893 -0.000001441 0.000001090 35 1 -0.000000711 0.000001118 -0.000001335 36 1 -0.000000588 0.000000846 -0.000000890 37 1 -0.000000233 0.000000381 -0.000002095 38 1 -0.000000619 0.000000868 0.000001327 39 1 -0.000001143 0.000001607 0.000001401 40 1 0.000000457 -0.000000701 0.000002051 41 1 -0.000001481 0.000002005 0.000002309 42 1 0.000000958 -0.000001493 0.000003189 43 1 0.000001604 -0.000002087 -0.000002255 44 1 -0.000000570 0.000000680 0.000004285 45 1 0.000001064 -0.000001468 -0.000003053 46 1 -0.000000618 0.000000961 -0.000001453 47 1 0.000000589 -0.000000747 -0.000003615 48 1 -0.000001183 0.000001694 -0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004285 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000061 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -1.82D-12 DEPred=-2.25D-11 R= 8.09D-02 Trust test= 8.09D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.97893490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43559 0.56441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 0.00000 1.56210 A2 1.85972 -0.00000 -0.00000 0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 -0.00000 0.00000 2.26706 A6 1.95534 0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 -0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 0.00000 1.90093 A11 1.93593 -0.00000 -0.00000 0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A14 1.91532 0.00000 -0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 -0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 0.00000 1.90173 A23 1.88250 0.00000 -0.00000 0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 0.00000 1.90661 A27 2.14226 0.00000 -0.00000 0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 -0.00000 0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 -0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 -0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 -0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 A49 2.11124 -0.00000 -0.00000 0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 -0.00000 0.00000 2.14140 A56 2.21512 -0.00000 -0.00000 0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 -0.00000 0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 -0.00000 0.00000 2.10884 A59 2.25277 -0.00000 -0.00000 0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 -0.00000 0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 -0.00000 0.00000 2.12948 A63 2.12449 -0.00000 -0.00000 0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A65 2.07579 0.00000 0.00000 -0.00000 0.00000 2.07579 A66 2.00346 0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 -0.00000 -0.00000 0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 -0.00000 0.00000 2.15724 A69 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 -0.00000 0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A72 2.10862 -0.00000 -0.00000 0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 -0.00000 0.00000 2.10078 A75 2.08931 -0.00000 -0.00000 0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 -0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 0.00000 2.08869 A79 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A83 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 0.00000 3.14166 A85 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 -0.00000 0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 -0.00000 0.00000 -0.00000 -3.12660 D3 -0.00432 0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D4 3.12625 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D5 -2.85326 0.00000 0.00000 -0.00000 0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.546766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632367 2.627218 2 9 0 -3.562717 -1.019397 1.751025 3 9 0 -6.953505 -0.906463 -1.481395 4 8 0 -0.769919 0.276135 -1.203116 5 7 0 -2.139458 1.986225 0.764322 6 7 0 1.556498 -1.068164 0.257567 7 7 0 -1.855724 2.696817 -0.348931 8 7 0 -3.727027 3.486205 0.631615 9 7 0 8.614130 0.926839 -1.746310 10 6 0 -1.497960 -0.215958 -0.101463 11 6 0 -0.872970 -1.582247 0.305328 12 6 0 -1.382476 0.793794 1.068550 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802241 -2.536013 -0.888552 15 6 0 0.489482 -1.405528 0.914393 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417752 -0.207615 -1.772131 18 6 0 2.656134 -0.963915 1.077845 19 6 0 -5.274464 -0.974720 0.158349 20 6 0 -4.752257 -0.367600 -2.134346 21 6 0 -3.261649 2.458892 1.325461 22 6 0 2.412125 -1.233180 2.402277 23 6 0 -5.660247 -0.748765 -1.156410 24 6 0 3.943312 -0.572075 0.491430 25 6 0 -2.836590 3.584769 -0.383127 26 6 0 5.139768 -0.644743 1.221759 27 6 0 3.983331 -0.109727 -0.833263 28 6 0 6.342745 -0.258773 0.652453 29 6 0 5.180911 0.277401 -1.414443 30 6 0 6.368265 0.205822 -0.671545 31 6 0 7.606040 0.603029 -1.263882 32 1 0 -1.530800 -2.008694 1.069480 33 1 0 -0.332063 1.063932 1.199499 34 1 0 -1.766367 0.383440 2.001128 35 1 0 -0.133946 -2.135052 -1.652024 36 1 0 -1.794042 -2.674793 -1.326891 37 1 0 -0.424287 -3.510970 -0.570045 38 1 0 -0.985779 1.225720 -1.277557 39 1 0 -2.686393 0.084276 -2.517594 40 1 0 -5.988678 -1.270791 0.917946 41 1 0 -5.088635 -0.201816 -3.152059 42 1 0 -3.687848 2.036029 2.224127 43 1 0 3.095439 -1.208801 3.239826 44 1 0 -2.900929 4.328223 -1.165540 45 1 0 5.137315 -1.016716 2.241297 46 1 0 3.057960 -0.056559 -1.396700 47 1 0 7.264295 -0.319327 1.222361 48 1 0 5.204646 0.636819 -2.438266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545416 4.266741 6.301802 0.000000 5 N 4.998340 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332838 8.687363 3.058258 4.821429 7 N 5.869591 4.597161 6.344562 2.787168 1.350844 8 N 7.094655 4.645485 5.845554 4.734478 2.188133 9 N 9.345174 12.817754 15.677450 9.422253 11.093477 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593709 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109467 6.391005 2.829871 4.997077 15 C 1.749151 4.155643 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639089 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884150 3.517136 5.730083 4.167355 1.340747 22 C 1.712500 6.014031 10.144194 5.040069 5.810712 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624116 11.079010 5.079910 6.604503 25 C 7.016479 5.126423 6.190828 3.986298 2.087577 26 C 4.702662 8.726611 12.394466 6.453870 7.753604 27 C 4.966884 8.028006 10.984955 4.783206 6.665871 28 C 6.077045 9.995178 13.481953 7.370159 8.774981 29 C 6.285576 9.388978 12.192213 5.954581 7.826551 30 C 6.759459 10.295359 13.392631 7.158294 8.809818 31 C 8.183991 11.681741 14.639202 8.382556 10.049954 32 H 2.797389 2.360487 6.093243 3.311205 4.052525 33 H 3.241222 3.883500 7.410340 2.566106 2.075254 34 H 3.293694 2.292897 6.379515 3.357321 2.058593 35 H 4.400845 4.958013 6.931445 2.533733 5.181287 36 H 4.822375 3.916901 5.456273 3.126040 5.120310 37 H 3.893464 4.630879 7.088350 3.855179 5.911134 38 H 5.144986 4.566560 6.340466 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781117 3.094369 5.749232 4.832964 2.128620 43 H 2.449356 6.825207 11.106872 6.073365 6.613657 44 H 7.958087 6.127100 6.627599 4.578432 3.128764 45 H 4.435178 8.713836 12.651423 6.959228 8.009403 46 H 4.893489 7.393821 10.047832 3.847182 5.987999 47 H 6.780615 10.862495 14.484504 8.413448 9.693088 48 H 7.109493 9.856971 12.293004 6.111555 8.124859 6 7 8 9 10 6 N 0.000000 7 N 5.117243 0.000000 8 N 6.985544 2.255300 0.000000 9 N 7.603008 10.709965 12.826108 0.000000 10 C 3.191374 2.945079 4.383167 10.308534 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572415 2.419651 3.596792 10.386206 1.549796 13 C 4.631538 3.311428 4.126005 11.733790 1.531782 14 C 3.005299 5.365028 6.865304 10.069516 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501212 4.152561 4.298464 12.859303 2.570149 17 C 5.440898 3.591818 4.417914 12.085274 2.544956 18 C 1.375836 5.982767 7.794064 6.859193 4.382545 19 C 6.832321 5.042350 4.745355 14.146968 3.860726 20 C 6.783245 4.579111 4.853190 13.434525 3.840059 21 C 6.065892 2.199277 1.324150 12.361921 3.507354 22 C 2.314976 6.420947 7.943364 7.767968 4.753127 23 C 7.360893 5.196004 4.986918 14.384488 4.326827 24 C 2.449016 6.709745 8.678905 5.391732 5.485051 25 C 6.431134 1.323528 1.353623 11.833928 4.039404 26 C 3.734807 7.910121 9.799646 4.832235 6.781903 27 C 2.828079 6.496602 8.632857 4.832435 5.530946 28 C 4.870237 8.772296 10.743631 3.509834 7.876984 29 C 4.212188 7.516856 9.686802 3.509829 6.824561 30 C 5.063535 8.599019 10.694581 2.592084 7.898125 31 C 6.457914 9.733759 11.846689 1.163544 9.214379 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999955 2.717626 4.209000 9.419712 2.165626 34 H 4.023505 3.298860 3.917513 11.049584 2.202773 35 H 2.764486 5.292403 7.051509 9.268921 2.819166 36 H 4.039539 5.460257 6.747598 11.021693 2.763188 37 H 3.252038 6.374521 7.830233 10.137590 3.497063 38 H 3.752556 1.945065 4.033507 9.615993 1.929756 39 H 5.199207 3.495495 4.751165 11.358109 2.709281 40 H 7.576730 5.867555 5.275042 15.005661 4.724238 41 H 7.518902 5.168299 5.456342 13.820846 4.711611 42 H 6.403635 3.227065 2.154215 12.974335 3.908379 43 H 3.358867 7.255828 8.682851 7.738117 5.766218 44 H 7.142470 2.102567 2.149697 12.020953 4.873413 45 H 4.093908 8.330798 10.071938 5.636192 7.082133 46 H 2.452413 5.729153 7.918415 5.653347 4.739140 47 H 5.836998 9.733491 11.646469 3.491131 8.862298 48 H 4.845974 7.645766 9.864987 3.491060 7.149322 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404543 5.861329 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528353 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154005 6.680759 8.288422 6.583145 4.722122 27 C 5.200804 5.764124 6.971624 5.365782 4.115870 28 C 7.344291 7.807693 9.382832 7.655805 5.970289 29 C 6.562421 7.036332 8.237089 6.632493 5.501385 30 C 7.522430 7.965402 9.363140 7.679903 6.298551 31 C 8.895587 9.288168 10.656925 8.982965 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860911 4.219360 3.077378 35 H 2.164018 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635899 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711729 6.238516 5.568645 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867383 8.570083 6.883498 4.849145 46 H 4.547178 5.149566 6.111821 4.615957 3.709171 47 H 8.285590 8.719482 10.374908 8.627784 6.868244 48 H 7.027729 7.464086 8.476811 6.967867 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090196 6.840838 4.147682 4.709696 22 C 6.648724 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080351 7.279765 5.198593 4.728401 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053815 7.461038 2.478592 9.350843 8.835713 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370137 8.619755 3.758572 10.646893 9.980086 30 C 10.414483 9.856386 4.267149 11.731817 11.230966 31 C 11.754085 11.065236 5.695662 13.054479 12.426880 32 H 2.755096 3.857360 4.315327 3.989271 4.830681 33 H 4.123354 4.468657 3.613348 5.446781 5.718559 34 H 2.909060 4.160998 4.714481 4.188934 5.155748 35 H 4.550470 3.809569 4.075327 5.572140 4.968432 36 H 3.361563 2.986911 5.339843 4.148436 3.837468 37 H 4.552375 4.617141 4.323427 5.521534 5.573073 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590967 7.110537 3.981131 5.089861 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484120 4.605311 7.995026 5.958821 5.139723 45 H 9.245920 9.484272 2.740925 10.618172 10.833800 46 H 7.275061 6.488344 2.666107 8.525871 7.851137 47 H 11.234538 11.094395 4.655269 12.600879 12.476672 48 H 9.697475 8.689220 4.628207 10.915640 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860905 2.536322 9.745509 0.000000 25 C 2.089868 7.649844 5.229773 8.000704 0.000000 26 C 8.956959 3.029838 11.059243 1.403628 9.169881 27 C 7.984211 3.768229 9.670129 1.403630 7.769379 28 C 10.004150 4.411477 12.148411 2.425153 10.005270 29 C 9.140175 4.951301 10.892672 2.426029 8.733992 30 C 10.089578 5.212500 12.076068 2.799649 9.809680 31 C 11.324998 6.617337 13.335414 4.228188 10.895642 32 H 4.797987 4.233724 4.857401 5.688929 5.924693 33 H 3.247191 3.775443 6.101289 4.632139 3.889984 34 H 2.645731 4.498241 5.139478 5.982694 4.132621 35 H 6.304939 4.871674 5.719041 4.864290 6.452189 36 H 5.961842 5.803170 4.322752 6.375338 6.415584 37 H 6.876250 4.697686 5.948855 5.370265 7.496910 38 H 3.670967 5.579706 5.075817 5.536905 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102678 40 H 4.638242 8.531011 2.164101 9.965668 5.933373 41 H 5.519550 9.390195 2.146743 9.746187 5.203549 42 H 1.080768 6.923087 4.803485 8.248579 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443522 44 H 3.135220 8.478624 5.778384 8.579167 1.081219 45 H 9.135710 2.738509 11.322701 2.164574 9.573109 46 H 7.326330 4.029115 8.748944 2.148171 7.002308 47 H 10.886902 5.076504 13.148641 3.409850 10.947486 48 H 9.442655 5.892871 11.027643 3.411086 8.807695 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512867 8.386326 33 H 5.732452 4.912456 6.826556 6.151765 7.009390 34 H 7.025616 6.429309 8.245548 7.742225 8.564285 35 H 6.188030 4.660931 7.125908 5.841582 6.979955 36 H 7.661230 6.340447 8.715633 7.574502 8.680477 37 H 6.510340 5.573583 7.606839 6.817844 7.743617 38 H 6.875140 5.164578 7.722430 6.240682 7.449121 39 H 8.704197 6.881848 9.575605 7.946617 9.241726 40 H 11.150182 10.190965 12.375729 11.515062 12.545952 41 H 11.133136 9.364073 12.047988 10.426530 11.729436 42 H 9.279984 8.532227 10.409086 9.746120 10.623558 43 H 2.927462 4.311190 4.259347 5.312269 5.292576 44 H 9.751021 8.197491 10.478127 9.043631 10.156583 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324312 3.300743 0.000000 34 H 9.927262 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955382 2.501116 4.743215 4.519874 1.775655 37 H 9.049450 2.483797 4.906070 4.855773 1.774296 38 H 8.614365 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621125 3.491363 40 H 13.895609 4.521078 6.125969 4.662368 6.452099 41 H 12.859540 5.808992 6.569867 6.159165 5.525980 42 H 11.906789 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590863 5.263722 5.934396 44 H 11.148235 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842582 5.943781 7.048329 6.647918 46 H 4.597579 5.563236 4.414522 5.917176 3.817537 47 H 2.673750 8.957178 7.721308 9.091382 8.142046 48 H 2.673390 8.041719 6.638592 8.268461 6.066466 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134729 4.672886 2.394301 0.000000 40 H 4.960392 6.180208 6.006813 4.954214 0.000000 41 H 4.505685 6.274826 4.731284 2.501032 4.303223 42 H 6.195811 7.016226 4.496618 5.224575 4.234972 43 H 6.849165 5.674819 6.556674 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459278 6.724884 45 H 7.970250 6.712403 7.409664 9.223320 11.207298 46 H 5.513796 4.974169 4.243849 5.854386 9.416667 47 H 9.700535 8.515492 8.757882 10.637968 13.290571 48 H 7.821992 7.237353 6.325773 7.910758 11.840340 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587724 0.000000 44 H 5.408656 4.166922 9.274822 0.000000 45 H 11.589754 9.338257 2.281055 10.236615 0.000000 46 H 8.334830 7.936954 4.777702 7.401899 4.298911 47 H 13.105123 11.247253 4.716003 11.429505 2.459396 48 H 10.352026 10.137660 6.332124 8.997035 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355151518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812582322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3369 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2242 2080. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001293 -0.000001736 -0.000001393 2 9 0.000000856 -0.000001224 0.000001065 3 9 -0.000000679 0.000000880 0.000002715 4 8 -0.000000554 0.000000767 0.000000580 5 7 0.000000246 -0.000000518 0.000002432 6 7 0.000000149 -0.000000172 -0.000001449 7 7 -0.000000128 0.000000195 0.000002660 8 7 0.000000246 -0.000000568 0.000004190 9 7 -0.000000830 0.000001241 -0.000003437 10 6 -0.000000062 0.000000034 0.000000583 11 6 0.000000150 -0.000000250 -0.000000639 12 6 0.000000518 -0.000000754 0.000001213 13 6 -0.000000232 0.000000248 0.000001175 14 6 -0.000000381 0.000000576 -0.000001271 15 6 0.000000459 -0.000000608 -0.000001129 16 6 0.000000234 -0.000000353 0.000001268 17 6 -0.000000786 0.000001116 0.000001555 18 6 0.000000535 -0.000000684 -0.000001873 19 6 0.000000120 -0.000000187 0.000001888 20 6 -0.000000989 0.000001346 0.000002017 21 6 0.000000610 -0.000000922 0.000003180 22 6 0.000001138 -0.000001586 -0.000001900 23 6 -0.000000550 0.000000664 0.000002258 24 6 0.000000278 -0.000000285 -0.000002216 25 6 -0.000000199 0.000000235 0.000003700 26 6 0.000000577 -0.000000756 -0.000002828 27 6 -0.000000382 0.000000581 -0.000001928 28 6 0.000000322 -0.000000359 -0.000003154 29 6 -0.000000643 0.000000983 -0.000002242 30 6 -0.000000308 0.000000513 -0.000002866 31 6 -0.000000609 0.000000918 -0.000003165 32 1 0.000000548 -0.000000742 -0.000000573 33 1 0.000000571 -0.000000813 0.000000890 34 1 0.000000958 -0.000001352 0.000001110 35 1 -0.000000750 0.000001074 -0.000001317 36 1 -0.000000576 0.000000843 -0.000000889 37 1 -0.000000215 0.000000359 -0.000002096 38 1 -0.000000612 0.000000820 0.000001305 39 1 -0.000001189 0.000001622 0.000001351 40 1 0.000000462 -0.000000698 0.000002015 41 1 -0.000001486 0.000002012 0.000002292 42 1 0.000001057 -0.000001517 0.000003081 43 1 0.000001557 -0.000002122 -0.000002241 44 1 -0.000000597 0.000000734 0.000004255 45 1 0.000001085 -0.000001426 -0.000003078 46 1 -0.000000656 0.000000943 -0.000001461 47 1 0.000000595 -0.000000728 -0.000003619 48 1 -0.000001153 0.000001656 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.73D-12 DEPred=-2.55D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.70371191D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.131268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632347 2.627221 2 9 0 -3.562721 -1.019409 1.751019 3 9 0 -6.953498 -0.906470 -1.481411 4 8 0 -0.769918 0.276152 -1.203105 5 7 0 -2.139472 1.986225 0.764337 6 7 0 1.556501 -1.068159 0.257566 7 7 0 -1.855736 2.696825 -0.348910 8 7 0 -3.727053 3.486193 0.631628 9 7 0 8.614142 0.926801 -1.746324 10 6 0 -1.497961 -0.215950 -0.101458 11 6 0 -0.872967 -1.582239 0.305328 12 6 0 -1.382485 0.793796 1.068562 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802235 -2.536000 -0.888557 15 6 0 0.489484 -1.405519 0.914393 16 6 0 -3.934363 -0.804121 0.467454 17 6 0 -3.417747 -0.207605 -1.772132 18 6 0 2.656137 -0.963906 1.077844 19 6 0 -5.274462 -0.974730 0.158338 20 6 0 -4.752251 -0.367594 -2.134351 21 6 0 -3.261671 2.458879 1.325471 22 6 0 2.412126 -1.233163 2.402278 23 6 0 -5.660242 -0.748769 -1.156421 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836609 3.584770 -0.383108 26 6 0 5.139770 -0.644721 1.221765 27 6 0 3.983341 -0.109757 -0.833275 28 6 0 6.342748 -0.258761 0.652456 29 6 0 5.180923 0.277361 -1.414459 30 6 0 6.368273 0.205803 -0.671554 31 6 0 7.606050 0.603000 -1.263894 32 1 0 -1.530795 -2.008691 1.069478 33 1 0 -0.332074 1.063939 1.199514 34 1 0 -1.766377 0.383436 2.001136 35 1 0 -0.133943 -2.135032 -1.652028 36 1 0 -1.794036 -2.674782 -1.326894 37 1 0 -0.424276 -3.510956 -0.570054 38 1 0 -0.985781 1.225736 -1.277542 39 1 0 -2.686388 0.084294 -2.517591 40 1 0 -5.988678 -1.270808 0.917931 41 1 0 -5.088626 -0.201805 -3.152064 42 1 0 -3.687873 2.036008 2.224132 43 1 0 3.095440 -1.208781 3.239828 44 1 0 -2.900949 4.328228 -1.165517 45 1 0 5.137313 -1.016669 2.241311 46 1 0 3.057972 -0.056605 -1.396718 47 1 0 7.264296 -0.319298 1.222370 48 1 0 5.204662 0.636755 -2.438290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545407 4.266740 6.301803 0.000000 5 N 4.998330 3.468863 6.048629 2.944633 0.000000 6 N 2.562168 5.332843 8.687363 3.058260 4.821442 7 N 5.869579 4.597161 6.344562 2.787169 1.350844 8 N 7.094645 4.645480 5.845543 4.734476 2.188133 9 N 9.345174 12.817766 15.677452 9.422261 11.093513 10 C 3.815701 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593699 2.916657 6.358416 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826795 14 C 3.952759 4.109463 6.391000 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982935 4.293932 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255432 9.944756 4.298642 5.639098 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557354 21 C 5.884141 3.517131 5.730075 4.167353 1.340747 22 C 1.712500 6.014035 10.144195 5.040062 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854413 24 C 3.975696 7.624124 11.079011 5.079912 6.604521 25 C 7.016468 5.126421 6.190823 3.986297 2.087577 26 C 4.702662 8.726617 12.394467 6.453867 7.753611 27 C 4.966885 8.028019 10.984957 4.783217 6.665910 28 C 6.077046 9.995185 13.481954 7.370159 8.774995 29 C 6.285577 9.388991 12.192215 5.954592 7.826592 30 C 6.759460 10.295370 13.392633 7.158300 8.809848 31 C 8.183992 11.681753 14.639203 8.382563 10.049987 32 H 2.797390 2.360487 6.093245 3.311205 4.052524 33 H 3.241209 3.883500 7.410339 2.566105 2.075254 34 H 3.293686 2.292898 6.379516 3.357321 2.058593 35 H 4.400850 4.958009 6.931436 2.533733 5.181286 36 H 4.822379 3.916894 5.456267 3.126044 5.120309 37 H 3.893474 4.630877 7.088347 3.855179 5.911133 38 H 5.144975 4.566560 6.340466 0.976652 2.465485 39 H 6.427111 4.495236 4.501501 2.331854 3.832429 40 H 6.973154 2.577306 2.611602 5.841861 5.044625 41 H 8.347284 5.199720 2.601035 4.762156 5.368723 42 H 5.781110 3.094361 5.749221 4.832961 2.128620 43 H 2.449356 6.825211 11.106873 6.073357 6.613654 44 H 7.958075 6.127099 6.627594 4.578431 3.128764 45 H 4.435178 8.713838 12.651423 6.959221 8.009396 46 H 4.893490 7.393836 10.047835 3.847201 5.988050 47 H 6.780615 10.862500 14.484504 8.413446 9.693095 48 H 7.109494 9.856986 12.293006 6.111572 8.124912 6 7 8 9 10 6 N 0.000000 7 N 5.117254 0.000000 8 N 6.985556 2.255301 0.000000 9 N 7.603008 10.710001 12.826154 0.000000 10 C 3.191379 2.945080 4.383164 10.308545 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572427 2.419651 3.596791 10.386233 1.549796 13 C 4.631541 3.311428 4.125998 11.733797 1.531782 14 C 3.005294 5.365030 6.865299 10.069504 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152561 4.298456 12.859312 2.570148 17 C 5.440898 3.591818 4.417904 12.085277 2.544956 18 C 1.375836 5.982774 7.794075 6.859193 4.382548 19 C 6.832323 5.042351 4.745347 14.146975 3.860725 20 C 6.783245 4.579111 4.853179 13.434526 3.840059 21 C 6.065905 2.199278 1.324150 12.361963 3.507350 22 C 2.314976 6.420942 7.943364 7.767970 4.753125 23 C 7.360894 5.196004 4.986907 14.384491 4.326827 24 C 2.449015 6.709761 8.678926 5.391732 5.485056 25 C 6.431146 1.323528 1.353623 11.833971 4.039403 26 C 3.734808 7.910124 9.799656 4.832235 6.781905 27 C 2.828077 6.496641 8.632900 4.832435 5.530959 28 C 4.870238 8.772307 10.743649 3.509834 7.876988 29 C 4.212187 7.516899 9.686852 3.509830 6.824574 30 C 5.063535 8.599048 10.694617 2.592084 7.898134 31 C 6.457914 9.733792 11.846731 1.163544 9.214389 32 H 3.327943 4.925373 5.933718 10.930033 2.141516 33 H 2.999971 2.717625 4.209001 9.419743 2.165626 34 H 4.023517 3.298860 3.917513 11.049610 2.202774 35 H 2.764483 5.292403 7.051503 9.268911 2.819165 36 H 4.039536 5.460259 6.747591 11.021683 2.763189 37 H 3.252028 6.374522 7.830228 10.137569 3.497063 38 H 3.752561 1.945066 4.033505 9.616010 1.929756 39 H 5.199207 3.495494 4.751156 11.358110 2.709281 40 H 7.576733 5.867556 5.275034 15.005669 4.724237 41 H 7.518901 5.168298 5.456330 13.820844 4.711611 42 H 6.403647 3.227065 2.154215 12.974376 3.908375 43 H 3.358867 7.255821 8.682850 7.738120 5.766215 44 H 7.142480 2.102567 2.149698 12.020997 4.873412 45 H 4.093911 8.330788 10.071932 5.636192 7.082131 46 H 2.452410 5.729207 7.918470 5.653347 4.739158 47 H 5.836999 9.733494 11.646479 3.491130 8.862299 48 H 4.845972 7.645824 9.865050 3.491060 7.149339 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486854 17 C 3.561091 3.635194 1.395888 3.611513 4.890692 18 C 3.665200 4.404552 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851223 5.829260 20 C 4.740912 4.791952 2.440275 4.675106 6.152066 21 C 4.803877 2.523854 3.402187 5.991624 5.401270 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528368 6.982788 5.318047 3.578056 25 C 5.570262 3.465740 4.006573 6.469774 6.135909 26 C 6.154007 6.680765 8.288423 6.583146 4.722123 27 C 5.200802 5.764155 6.971632 5.365766 4.115869 28 C 7.344292 7.807704 9.382834 7.655803 5.970290 29 C 6.562420 7.036364 8.237098 6.632477 5.501384 30 C 7.522429 7.965425 9.363146 7.679894 6.298551 31 C 8.895586 9.288193 10.656931 8.982954 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745510 1.088790 2.860913 4.219360 3.077382 35 H 2.164019 4.187899 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704691 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615207 4.907567 40 H 5.161664 5.049980 3.426969 5.635894 6.479564 41 H 5.624140 5.704418 3.426537 5.380063 7.007162 42 H 4.969629 2.862384 3.711721 6.238509 5.568647 43 H 4.949647 5.364375 7.153398 5.830689 3.498193 44 H 6.419479 4.448488 4.798621 7.183239 6.978317 45 H 6.339666 6.867379 8.570082 6.883507 4.849147 46 H 4.547175 5.149607 6.111832 4.615932 3.709169 47 H 8.285591 8.719487 10.374909 8.627787 6.868245 48 H 7.027726 7.464126 8.476822 6.967844 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440331 4.090188 6.840850 4.147674 4.709687 22 C 6.648726 7.243265 1.373378 8.011598 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709851 1.467735 9.232579 9.085671 25 C 4.603356 4.080346 7.279773 5.198590 4.728395 26 C 9.106826 9.076651 2.508191 10.473586 10.449516 27 C 8.053824 7.461041 2.478592 9.350850 8.835714 28 C 10.293234 10.057261 3.777471 11.649735 11.440155 29 C 9.370146 8.619759 3.758572 10.646901 9.980088 30 C 10.414490 9.856387 4.267150 11.731823 11.230967 31 C 11.754093 11.065238 5.695663 13.054485 12.426880 32 H 2.755098 3.857363 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613359 5.446781 5.718558 34 H 2.909062 4.160998 4.714491 4.188936 5.155749 35 H 4.550464 3.809563 4.075326 5.572132 4.968424 36 H 3.361556 2.986911 5.339842 4.148428 3.837465 37 H 4.552372 4.617141 4.323422 5.521531 5.573071 38 H 3.982394 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348583 4.590958 7.110550 3.981120 5.089851 43 H 7.567558 8.279112 2.219712 8.922198 9.548594 44 H 5.484117 4.605306 7.995033 5.958818 5.139717 45 H 9.245921 9.484269 2.740925 10.618173 10.833799 46 H 7.275072 6.488350 2.666107 8.525879 7.851140 47 H 11.234541 11.094393 4.655270 12.600881 12.476670 48 H 9.697487 8.689226 4.628207 10.915649 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711894 8.835276 0.000000 24 C 7.860925 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229769 8.000722 0.000000 26 C 8.956969 3.029838 11.059243 1.403628 9.169887 27 C 7.984252 3.768231 9.670132 1.403630 7.769421 28 C 10.004168 4.411477 12.148412 2.425153 10.005284 29 C 9.140220 4.951303 10.892676 2.426029 8.734040 30 C 10.089612 5.212501 12.076071 2.799649 9.809713 31 C 11.325037 6.617338 13.335417 4.228188 10.895681 32 H 4.797984 4.233725 4.857403 5.688928 5.924691 33 H 3.247193 3.775441 6.101288 4.632158 3.889984 34 H 2.645731 4.498243 5.139479 5.982710 4.132621 35 H 6.304935 4.871677 5.719033 4.864287 6.452186 36 H 5.961835 5.803171 4.322747 6.375335 6.415582 37 H 6.876246 4.697689 5.948853 5.370254 7.496908 38 H 3.670966 5.579699 5.075818 5.536911 3.128996 39 H 4.553980 7.206639 3.374994 7.310130 4.102672 40 H 4.638235 8.531015 2.164101 9.965673 5.933370 41 H 5.519541 9.390192 2.146743 9.746185 5.203543 42 H 1.080768 6.923091 4.803474 8.248600 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478620 5.778380 8.579184 1.081219 45 H 9.135706 2.738507 11.322701 2.164575 9.573100 46 H 7.326381 4.029117 8.748949 2.148171 7.002364 47 H 10.886913 5.076503 13.148642 3.409850 10.947492 48 H 9.442712 5.892873 11.027647 3.411086 8.807758 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732459 4.912494 6.826570 6.151804 7.009418 34 H 7.025623 6.429338 8.245560 7.742255 8.564307 35 H 6.188034 4.660915 7.125908 5.841565 6.979947 36 H 7.661232 6.340434 8.715632 7.574488 8.680469 37 H 6.510340 5.573556 7.606833 6.817816 7.743599 38 H 6.875138 5.164600 7.722433 6.240705 7.449134 39 H 8.704194 6.881850 9.575603 7.946619 9.241726 40 H 11.150186 10.190973 12.375734 11.515070 12.545959 41 H 11.133133 9.364072 12.047985 10.426529 11.729434 42 H 9.279996 8.532266 10.409105 9.746164 10.623592 43 H 2.927461 4.311193 4.259348 5.312273 5.292579 44 H 9.751025 8.197533 10.478140 9.043680 10.156617 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324342 3.300742 0.000000 34 H 9.927287 2.577936 1.778456 0.000000 35 H 8.219183 3.061659 4.289984 4.727909 0.000000 36 H 9.955373 2.501115 4.743217 4.519873 1.775655 37 H 9.049430 2.483798 4.906071 4.855774 1.774296 38 H 8.614381 4.033245 2.566967 3.473979 3.487209 39 H 10.381479 4.310806 4.507701 4.621126 3.491358 40 H 13.895616 4.521079 6.125970 4.662369 6.452092 41 H 12.859538 5.808995 6.569865 6.159166 5.525972 42 H 11.906827 4.727134 3.640899 2.544183 6.712124 43 H 6.626588 5.172264 4.590859 5.263722 5.934400 44 H 11.148275 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842585 5.943775 7.048326 6.647929 46 H 4.597579 5.563233 4.414573 5.917212 3.817508 47 H 2.673750 8.957179 7.721315 9.091389 8.142051 48 H 2.673390 8.041716 6.638640 8.268498 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672887 2.394300 0.000000 40 H 4.960383 6.180205 6.006814 4.954214 0.000000 41 H 4.505684 6.274825 4.731283 2.501031 4.303223 42 H 6.195801 7.016220 4.496616 5.224567 4.234962 43 H 6.849167 5.674822 6.556666 8.261322 9.376366 44 H 7.091787 8.242651 3.647722 4.459273 6.724881 45 H 7.970259 6.712415 7.409655 9.223316 11.207301 46 H 5.513775 4.974130 4.243883 5.854390 9.416675 47 H 9.700538 8.515492 8.757880 10.637965 13.290574 48 H 7.821972 7.237316 6.325806 7.910763 11.840349 41 42 43 44 45 41 H 0.000000 42 H 5.989441 0.000000 43 H 10.433083 7.587728 0.000000 44 H 5.408650 4.166922 9.274816 0.000000 45 H 11.589751 9.338256 2.281050 10.236604 0.000000 46 H 8.334830 7.937003 4.777706 7.401956 4.298911 47 H 13.105120 11.247266 4.716002 11.429510 2.459395 48 H 10.352026 10.137714 6.332128 8.997102 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352958972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810389539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001208 -0.000001766 -0.000001533 2 9 0.000000810 -0.000001216 0.000000989 3 9 -0.000000719 0.000000869 0.000002722 4 8 -0.000000551 0.000000753 0.000000478 5 7 0.000000456 -0.000000672 0.000002311 6 7 0.000000201 -0.000000117 -0.000001363 7 7 -0.000000250 0.000000185 0.000002719 8 7 0.000000341 -0.000000314 0.000003913 9 7 -0.000000835 0.000001261 -0.000003442 10 6 0.000000018 -0.000000042 0.000000711 11 6 0.000000176 -0.000000094 -0.000000589 12 6 0.000000546 -0.000000681 0.000001202 13 6 -0.000000176 0.000000293 0.000001020 14 6 -0.000000374 0.000000481 -0.000001284 15 6 0.000000465 -0.000000654 -0.000001007 16 6 0.000000220 -0.000000424 0.000001582 17 6 -0.000000880 0.000001112 0.000001447 18 6 0.000000425 -0.000000765 -0.000001897 19 6 0.000000082 -0.000000186 0.000001889 20 6 -0.000001056 0.000001319 0.000002070 21 6 0.000000700 -0.000000982 0.000003187 22 6 0.000001220 -0.000001554 -0.000001919 23 6 -0.000000418 0.000000737 0.000002108 24 6 0.000000260 -0.000000284 -0.000002212 25 6 -0.000000382 0.000000218 0.000003880 26 6 0.000000709 -0.000000752 -0.000002842 27 6 -0.000000391 0.000000637 -0.000002029 28 6 0.000000274 -0.000000390 -0.000003131 29 6 -0.000000638 0.000000973 -0.000002175 30 6 -0.000000278 0.000000535 -0.000002896 31 6 -0.000000676 0.000000885 -0.000003127 32 1 0.000000549 -0.000000736 -0.000000574 33 1 0.000000544 -0.000000799 0.000000902 34 1 0.000000922 -0.000001403 0.000001106 35 1 -0.000000728 0.000001098 -0.000001328 36 1 -0.000000592 0.000000843 -0.000000896 37 1 -0.000000225 0.000000367 -0.000002096 38 1 -0.000000614 0.000000844 0.000001320 39 1 -0.000001160 0.000001612 0.000001379 40 1 0.000000457 -0.000000700 0.000002040 41 1 -0.000001478 0.000002005 0.000002314 42 1 0.000000984 -0.000001527 0.000003181 43 1 0.000001585 -0.000002103 -0.000002245 44 1 -0.000000584 0.000000693 0.000004283 45 1 0.000001071 -0.000001455 -0.000003064 46 1 -0.000000635 0.000000956 -0.000001453 47 1 0.000000586 -0.000000741 -0.000003620 48 1 -0.000001170 0.000001681 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004283 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000034 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 5.46D-12 DEPred=-3.13D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.79762225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96803 0.00000 0.00000 0.00003 0.00003 -2.96800 D90 0.17558 0.00000 0.00000 0.00003 0.00003 0.17561 D91 0.18807 0.00000 0.00000 0.00003 0.00003 0.18810 D92 -2.95150 0.00000 0.00000 0.00003 0.00003 -2.95147 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.107202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632386 2.627216 2 9 0 -3.562715 -1.019389 1.751029 3 9 0 -6.953511 -0.906456 -1.481381 4 8 0 -0.769920 0.276120 -1.203127 5 7 0 -2.139446 1.986225 0.764309 6 7 0 1.556494 -1.068167 0.257567 7 7 0 -1.855714 2.696809 -0.348950 8 7 0 -3.727003 3.486218 0.631606 9 7 0 8.614120 0.926873 -1.746297 10 6 0 -1.497959 -0.215965 -0.101468 11 6 0 -0.872973 -1.582254 0.305328 12 6 0 -1.382468 0.793792 1.068540 13 6 0 -2.971774 -0.418665 -0.466350 14 6 0 -0.802246 -2.536026 -0.888549 15 6 0 0.489479 -1.405537 0.914393 16 6 0 -3.934363 -0.804111 0.467465 17 6 0 -3.417756 -0.207624 -1.772131 18 6 0 2.656131 -0.963922 1.077845 19 6 0 -5.274465 -0.974712 0.158358 20 6 0 -4.752263 -0.367605 -2.134341 21 6 0 -3.261628 2.458904 1.325453 22 6 0 2.412124 -1.233196 2.402276 23 6 0 -5.660252 -0.748762 -1.156400 24 6 0 3.943307 -0.572075 0.491432 25 6 0 -2.836572 3.584769 -0.383143 26 6 0 5.139767 -0.644760 1.221755 27 6 0 3.983322 -0.109703 -0.833252 28 6 0 6.342742 -0.258782 0.652452 29 6 0 5.180901 0.277434 -1.414430 30 6 0 6.368257 0.205839 -0.671537 31 6 0 7.606031 0.603055 -1.263872 32 1 0 -1.530804 -2.008696 1.069482 33 1 0 -0.332054 1.063926 1.199486 34 1 0 -1.766360 0.383442 2.001120 35 1 0 -0.133948 -2.135070 -1.652020 36 1 0 -1.794047 -2.674803 -1.326888 37 1 0 -0.424296 -3.510982 -0.570036 38 1 0 -0.985777 1.225705 -1.277571 39 1 0 -2.686398 0.084260 -2.517597 40 1 0 -5.988679 -1.270776 0.917959 41 1 0 -5.088644 -0.201825 -3.152053 42 1 0 -3.687825 2.036050 2.224125 43 1 0 3.095439 -1.208820 3.239824 44 1 0 -2.900911 4.328219 -1.165560 45 1 0 5.137316 -1.016754 2.241285 46 1 0 3.057949 -0.056522 -1.396685 47 1 0 7.264294 -0.319349 1.222355 48 1 0 5.204633 0.636871 -2.438246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545425 4.266742 6.301802 0.000000 5 N 4.998351 3.468865 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687363 3.058257 4.821417 7 N 5.869603 4.597161 6.344561 2.787168 1.350844 8 N 7.094665 4.645492 5.845567 4.734482 2.188134 9 N 9.345173 12.817743 15.677449 9.422245 11.093446 10 C 3.815713 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593719 2.916657 6.358416 2.409081 1.444807 13 C 4.998480 2.372098 4.137929 2.423578 2.826798 14 C 3.952749 4.109470 6.391010 2.829870 4.997078 15 C 1.749150 4.155640 7.834980 2.982942 4.293928 16 C 5.235167 1.353516 3.594958 3.737844 3.331039 17 C 6.233384 3.618375 3.615863 2.751147 3.588952 18 C 2.536710 6.255421 9.944755 4.298646 5.639080 19 C 6.554956 2.338522 2.347892 4.869205 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517142 5.730092 4.167358 1.340747 22 C 1.712500 6.014028 10.144193 5.040076 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624109 11.079009 5.079909 6.604487 25 C 7.016491 5.126427 6.190833 3.986300 2.087577 26 C 4.702662 8.726606 12.394466 6.453872 7.753597 27 C 4.966883 8.027996 10.984954 4.783197 6.665839 28 C 6.077045 9.995172 13.481953 7.370159 8.774968 29 C 6.285575 9.388967 12.192212 5.954571 7.826515 30 C 6.759459 10.295349 13.392631 7.158289 8.809792 31 C 8.183990 11.681731 14.639201 8.382549 10.049925 32 H 2.797387 2.360486 6.093241 3.311205 4.052526 33 H 3.241234 3.883499 7.410340 2.566108 2.075254 34 H 3.293702 2.292896 6.379512 3.357321 2.058593 35 H 4.400839 4.958017 6.931454 2.533732 5.181287 36 H 4.822371 3.916907 5.456280 3.126035 5.120311 37 H 3.893455 4.630880 7.088353 3.855179 5.911134 38 H 5.144996 4.566561 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832432 40 H 6.973149 2.577306 2.611601 5.841861 5.044627 41 H 8.347288 5.199720 2.601035 4.762155 5.368726 42 H 5.781124 3.094379 5.749245 4.832968 2.128620 43 H 2.449357 6.825204 11.106871 6.073372 6.613660 44 H 7.958099 6.127103 6.627604 4.578433 3.128764 45 H 4.435177 8.713833 12.651423 6.959233 8.009407 46 H 4.893489 7.393809 10.047830 3.847167 5.987956 47 H 6.780615 10.862489 14.484504 8.413450 9.693080 48 H 7.109492 9.856957 12.293002 6.111541 8.124814 6 7 8 9 10 6 N 0.000000 7 N 5.117232 0.000000 8 N 6.985533 2.255300 0.000000 9 N 7.603008 10.709933 12.826066 0.000000 10 C 3.191369 2.945078 4.383171 10.308525 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572403 2.419652 3.596792 10.386183 1.549796 13 C 4.631536 3.311427 4.126013 11.733784 1.531782 14 C 3.005303 5.365027 6.865311 10.069525 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501209 4.152561 4.298472 12.859295 2.570149 17 C 5.440898 3.591817 4.417924 12.085271 2.544956 18 C 1.375835 5.982761 7.794054 6.859192 4.382543 19 C 6.832319 5.042350 4.745366 14.146962 3.860726 20 C 6.783246 4.579111 4.853202 13.434524 3.840060 21 C 6.065881 2.199277 1.324150 12.361883 3.507357 22 C 2.314976 6.420952 7.943363 7.767967 4.753130 23 C 7.360893 5.196003 4.986930 14.384485 4.326827 24 C 2.449016 6.709731 8.678885 5.391731 5.485046 25 C 6.431124 1.323528 1.353623 11.833890 4.039407 26 C 3.734806 7.910117 9.799636 4.832235 6.781902 27 C 2.828080 6.496568 8.632819 4.832435 5.530936 28 C 4.870237 8.772285 10.743613 3.509834 7.876980 29 C 4.212189 7.516819 9.686759 3.509829 6.824550 30 C 5.063536 8.598994 10.694548 2.592083 7.898117 31 C 6.457914 9.733730 11.846650 1.163544 9.214370 32 H 3.327944 4.925372 5.933726 10.930034 2.141515 33 H 2.999940 2.717628 4.208998 9.419684 2.165626 34 H 4.023494 3.298860 3.917513 11.049562 2.202772 35 H 2.764489 5.292402 7.051515 9.268930 2.819167 36 H 4.039542 5.460255 6.747607 11.021701 2.763188 37 H 3.252046 6.374520 7.830238 10.137609 3.497063 38 H 3.752551 1.945064 4.033509 9.615977 1.929756 39 H 5.199208 3.495494 4.751174 11.358108 2.709281 40 H 7.576728 5.867554 5.275052 15.005654 4.724238 41 H 7.518904 5.168298 5.456354 13.820848 4.711611 42 H 6.403624 3.227065 2.154214 12.974297 3.908384 43 H 3.358867 7.255835 8.682851 7.738114 5.766221 44 H 7.142460 2.102567 2.149697 12.020913 4.873415 45 H 4.093906 8.330806 10.071940 5.636192 7.082135 46 H 2.452416 5.729107 7.918368 5.653346 4.739126 47 H 5.836997 9.733486 11.646456 3.491131 8.862296 48 H 4.845976 7.645717 9.864932 3.491059 7.149308 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561091 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404535 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740912 4.791952 2.440275 4.675113 6.152068 21 C 4.803882 2.523855 3.402201 5.991634 5.401266 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183269 6.522172 24 C 4.924596 5.528339 6.982781 5.318056 3.578056 25 C 5.570265 3.465741 4.006581 6.469780 6.135909 26 C 6.154004 6.680753 8.288421 6.583144 4.722121 27 C 5.200805 5.764098 6.971617 5.365796 4.115871 28 C 7.344291 7.807683 9.382829 7.655806 5.970288 29 C 6.562423 7.036305 8.237082 6.632507 5.501386 30 C 7.522430 7.965382 9.363135 7.679911 6.298551 31 C 8.895587 9.288146 10.656919 8.982974 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860910 4.219359 3.077374 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881243 2.131195 3.615208 4.907571 40 H 5.161665 5.049979 3.426969 5.635904 6.479561 41 H 5.624140 5.704419 3.426537 5.380070 7.007165 42 H 4.969638 2.862386 3.711739 6.238524 5.568644 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798627 7.183243 6.978317 45 H 6.339660 6.867386 8.570084 6.883491 4.849143 46 H 4.547181 5.149532 6.111812 4.615978 3.709173 47 H 8.285589 8.719475 10.374907 8.627783 6.868244 48 H 7.027731 7.464052 8.476802 6.967886 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751774 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440346 4.090205 6.840827 4.147691 4.709705 22 C 6.648722 7.243271 1.373378 8.011594 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881124 7.709850 1.467735 9.232572 9.085672 25 C 4.603363 4.080357 7.279757 5.198598 4.728407 26 C 9.106821 9.076653 2.508191 10.473581 10.449519 27 C 8.053808 7.461035 2.478592 9.350838 8.835712 28 C 10.293225 10.057263 3.777470 11.649729 11.440157 29 C 9.370129 8.619752 3.758572 10.646888 9.980085 30 C 10.414476 9.856384 4.267149 11.731812 11.230967 31 C 11.754078 11.065234 5.695662 13.054473 12.426879 32 H 2.755095 3.857358 4.315326 3.989269 4.830679 33 H 4.123354 4.468657 3.613338 5.446780 5.718560 34 H 2.909058 4.160996 4.714473 4.188932 5.155747 35 H 4.550475 3.809576 4.075327 5.572147 4.968440 36 H 3.361569 2.986912 5.339844 4.148443 3.837471 37 H 4.552377 4.617143 4.323431 5.521537 5.573075 38 H 3.982394 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348604 4.590977 7.110525 3.981144 5.089873 43 H 7.567555 8.279118 2.219712 8.922194 9.548598 44 H 5.484123 4.605315 7.995019 5.958825 5.139728 45 H 9.245919 9.484274 2.740924 10.618170 10.833802 46 H 7.275052 6.488340 2.666108 8.525865 7.851135 47 H 11.234536 11.094396 4.655269 12.600876 12.476674 48 H 9.697465 8.689216 4.628207 10.915633 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711912 8.835276 0.000000 24 C 7.860885 2.536322 9.745507 0.000000 25 C 2.089868 7.649847 5.229779 8.000688 0.000000 26 C 8.956948 3.029839 11.059242 1.403628 9.169875 27 C 7.984175 3.768228 9.670126 1.403630 7.769343 28 C 10.004132 4.411476 12.148410 2.425153 10.005256 29 C 9.140135 4.951300 10.892669 2.426028 8.733951 30 C 10.089547 5.212499 12.076067 2.799649 9.809650 31 C 11.324963 6.617336 13.335412 4.228187 10.895608 32 H 4.797991 4.233724 4.857399 5.688929 5.924695 33 H 3.247189 3.775445 6.101289 4.632122 3.889984 34 H 2.645731 4.498241 5.139476 5.982681 4.132621 35 H 6.304944 4.871671 5.719049 4.864293 6.452192 36 H 5.961850 5.803169 4.322758 6.375342 6.415587 37 H 6.876254 4.697683 5.948858 5.370275 7.496913 38 H 3.670969 5.579713 5.075817 5.536899 3.128998 39 H 4.553994 7.206648 3.374994 7.310132 4.102683 40 H 4.638251 8.531008 2.164101 9.965664 5.933377 41 H 5.519559 9.390198 2.146743 9.746189 5.203555 42 H 1.080768 6.923083 4.803498 8.248559 3.149764 43 H 7.584808 1.081203 9.808189 2.945841 8.443527 44 H 3.135220 8.478628 5.778389 8.579151 1.081218 45 H 9.135710 2.738510 11.322701 2.164574 9.573115 46 H 7.326286 4.029114 8.748941 2.148172 7.002260 47 H 10.886890 5.076504 13.148641 3.409850 10.947478 48 H 9.442606 5.892870 11.027639 3.411086 8.807640 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732445 4.912423 6.826544 6.151731 7.009366 34 H 7.025610 6.429285 8.245537 7.742199 8.564265 35 H 6.188027 4.660945 7.125907 5.841596 6.979962 36 H 7.661229 6.340458 8.715634 7.574514 8.680483 37 H 6.510341 5.573606 7.606845 6.817869 7.743633 38 H 6.875140 5.164560 7.722427 6.240662 7.449109 39 H 8.704199 6.881847 9.575608 7.946615 9.241726 40 H 11.150179 10.190959 12.375725 11.515056 12.545946 41 H 11.133138 9.364075 12.047990 10.426532 11.729439 42 H 9.279971 8.532193 10.409067 9.746082 10.623527 43 H 2.927462 4.311188 4.259347 5.312266 5.292574 44 H 9.751015 8.197454 10.478113 9.043588 10.156552 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324285 3.300743 0.000000 34 H 9.927241 2.577937 1.778457 0.000000 35 H 8.219201 3.061658 4.289977 4.727907 0.000000 36 H 9.955390 2.501117 4.743214 4.519875 1.775655 37 H 9.049468 2.483796 4.906068 4.855772 1.774296 38 H 8.614351 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310801 4.507703 4.621124 3.491368 40 H 13.895603 4.521077 6.125969 4.662365 6.452106 41 H 12.859542 5.808990 6.569868 6.159164 5.525988 42 H 11.906754 4.727146 3.640894 2.544184 6.712137 43 H 6.626583 5.172264 4.590867 5.263723 5.934393 44 H 11.148199 6.857777 4.779967 5.184239 7.047470 45 H 4.583062 6.842579 5.943785 7.048331 6.647908 46 H 4.597579 5.563238 4.414479 5.917145 3.817560 47 H 2.673750 8.957177 7.721301 9.091376 8.142043 48 H 2.673390 8.041722 6.638552 8.268430 6.066486 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134726 4.672887 2.394300 0.000000 40 H 4.960400 6.180211 6.006813 4.954214 0.000000 41 H 4.505687 6.274828 4.731283 2.501032 4.303223 42 H 6.195823 7.016233 4.496621 5.224583 4.234985 43 H 6.849163 5.674815 6.556683 8.261332 9.376359 44 H 7.091790 8.242654 3.647722 4.459283 6.724888 45 H 7.970243 6.712394 7.409672 9.223324 11.207296 46 H 5.513813 4.974202 4.243821 5.854382 9.416660 47 H 9.700534 8.515493 8.757882 10.637971 13.290567 48 H 7.822009 7.237385 6.325746 7.910755 11.840332 41 42 43 44 45 41 H 0.000000 42 H 5.989463 0.000000 43 H 10.433089 7.587720 0.000000 44 H 5.408662 4.166922 9.274827 0.000000 45 H 11.589757 9.338256 2.281058 10.236622 0.000000 46 H 8.334831 7.936913 4.777699 7.401850 4.298912 47 H 13.105127 11.247238 4.716003 11.429498 2.459396 48 H 10.352027 10.137614 6.332120 8.996978 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627989 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356147677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813578805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1466 488. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001394 -0.000001701 -0.000001212 2 9 0.000000895 -0.000001214 0.000001060 3 9 -0.000000682 0.000000885 0.000002695 4 8 -0.000000588 0.000000818 0.000000727 5 7 0.000000108 -0.000000377 0.000002516 6 7 0.000000126 -0.000000222 -0.000001527 7 7 -0.000000060 0.000000148 0.000002679 8 7 0.000000186 -0.000000754 0.000004361 9 7 -0.000000740 0.000001261 -0.000003464 10 6 -0.000000177 0.000000145 0.000000402 11 6 0.000000122 -0.000000423 -0.000000635 12 6 0.000000425 -0.000000783 0.000001192 13 6 -0.000000329 0.000000175 0.000001386 14 6 -0.000000397 0.000000675 -0.000001252 15 6 0.000000450 -0.000000571 -0.000001309 16 6 0.000000338 -0.000000276 0.000000973 17 6 -0.000000663 0.000001114 0.000001704 18 6 0.000000637 -0.000000606 -0.000001780 19 6 0.000000187 -0.000000189 0.000001925 20 6 -0.000000892 0.000001384 0.000001928 21 6 0.000000553 -0.000000888 0.000003171 22 6 0.000001070 -0.000001609 -0.000001962 23 6 -0.000000692 0.000000589 0.000002403 24 6 0.000000213 -0.000000302 -0.000002232 25 6 -0.000000060 0.000000280 0.000003546 26 6 0.000000516 -0.000000763 -0.000002797 27 6 -0.000000343 0.000000542 -0.000001851 28 6 0.000000413 -0.000000261 -0.000003363 29 6 -0.000000529 0.000001000 -0.000002246 30 6 -0.000000229 0.000000505 -0.000002839 31 6 -0.000000845 0.000000846 -0.000003072 32 1 0.000000545 -0.000000750 -0.000000588 33 1 0.000000607 -0.000000835 0.000000874 34 1 0.000001008 -0.000001298 0.000001136 35 1 -0.000000763 0.000001053 -0.000001320 36 1 -0.000000569 0.000000842 -0.000000889 37 1 -0.000000200 0.000000341 -0.000002095 38 1 -0.000000596 0.000000770 0.000001279 39 1 -0.000001230 0.000001632 0.000001313 40 1 0.000000454 -0.000000696 0.000001987 41 1 -0.000001494 0.000002016 0.000002278 42 1 0.000001122 -0.000001537 0.000003012 43 1 0.000001514 -0.000002146 -0.000002236 44 1 -0.000000604 0.000000755 0.000004247 45 1 0.000001086 -0.000001402 -0.000003081 46 1 -0.000000690 0.000000926 -0.000001460 47 1 0.000000558 -0.000000720 -0.000003621 48 1 -0.000001153 0.000001617 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004361 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000062 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 4.82D-11 DEPred=-1.11D-11 R=-4.35D+00 Trust test=-4.35D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.43517739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92340 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 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2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85325 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01152 -0.00000 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0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00001 -0.00001 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00001 0.00001 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.186163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632311 2.627224 2 9 0 -3.562726 -1.019429 1.751008 3 9 0 -6.953487 -0.906484 -1.481439 4 8 0 -0.769916 0.276181 -1.203086 5 7 0 -2.139496 1.986225 0.764364 6 7 0 1.556508 -1.068153 0.257564 7 7 0 -1.855757 2.696840 -0.348874 8 7 0 -3.727096 3.486172 0.631650 9 7 0 8.614162 0.926735 -1.746348 10 6 0 -1.497963 -0.215936 -0.101448 11 6 0 -0.872961 -1.582226 0.305327 12 6 0 -1.382501 0.793800 1.068581 13 6 0 -2.971770 -0.418650 -0.466351 14 6 0 -0.802225 -2.535976 -0.888566 15 6 0 0.489489 -1.405502 0.914392 16 6 0 -3.934364 -0.804131 0.467443 17 6 0 -3.417740 -0.207587 -1.772132 18 6 0 2.656143 -0.963892 1.077844 19 6 0 -5.274459 -0.974748 0.158318 20 6 0 -4.752240 -0.367582 -2.134361 21 6 0 -3.261708 2.458858 1.325488 22 6 0 2.412128 -1.233133 2.402280 23 6 0 -5.660234 -0.748776 -1.156440 24 6 0 3.943325 -0.572075 0.491424 25 6 0 -2.836641 3.584772 -0.383074 26 6 0 5.139772 -0.644682 1.221775 27 6 0 3.983359 -0.109811 -0.833298 28 6 0 6.342753 -0.258738 0.652460 29 6 0 5.180943 0.277290 -1.414487 30 6 0 6.368287 0.205770 -0.671568 31 6 0 7.606068 0.602949 -1.263914 32 1 0 -1.530788 -2.008687 1.069474 33 1 0 -0.332092 1.063950 1.199540 34 1 0 -1.766392 0.383429 2.001151 35 1 0 -0.133939 -2.134998 -1.652035 36 1 0 -1.794026 -2.674763 -1.326901 37 1 0 -0.424257 -3.510932 -0.570072 38 1 0 -0.985786 1.225764 -1.277516 39 1 0 -2.686379 0.084325 -2.517585 40 1 0 -5.988677 -1.270840 0.917905 41 1 0 -5.088611 -0.201785 -3.152074 42 1 0 -3.687915 2.035971 2.224140 43 1 0 3.095439 -1.208747 3.239831 44 1 0 -2.900982 4.328237 -1.165476 45 1 0 5.137309 -1.016584 2.241338 46 1 0 3.057995 -0.056688 -1.396751 47 1 0 7.264296 -0.319245 1.222385 48 1 0 5.204689 0.636641 -2.438333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771411 4.686015 0.000000 4 O 4.545390 4.266739 6.301803 0.000000 5 N 4.998310 3.468862 6.048628 2.944632 0.000000 6 N 2.562168 5.332852 8.687364 3.058264 4.821464 7 N 5.869556 4.597162 6.344564 2.787171 1.350844 8 N 7.094627 4.645473 5.845526 4.734471 2.188133 9 N 9.345176 12.817787 15.677454 9.422276 11.093573 10 C 3.815690 2.887982 5.669565 1.409197 2.451674 11 C 2.840250 3.105087 6.373535 2.395747 3.814272 12 C 3.593680 2.916656 6.358416 2.409079 1.444807 13 C 4.998469 2.372097 4.137929 2.423578 2.826794 14 C 3.952769 4.109456 6.390991 2.829875 4.997077 15 C 1.749152 4.155649 7.834980 2.982930 4.293936 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233372 3.618374 3.615863 2.751148 3.588946 18 C 2.536710 6.255442 9.944758 4.298639 5.639114 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394577 4.115330 2.358433 4.140122 4.557351 21 C 5.884124 3.517123 5.730061 4.167349 1.340747 22 C 1.712500 6.014042 10.144196 5.040049 5.810707 23 C 7.506174 3.595282 1.342758 4.996792 4.854412 24 C 3.975697 7.624137 11.079012 5.079915 6.604552 25 C 7.016446 5.126418 6.190816 3.986295 2.087576 26 C 4.702662 8.726625 12.394467 6.453863 7.753621 27 C 4.966886 8.028040 10.984961 4.783237 6.665976 28 C 6.077046 9.995197 13.481954 7.370159 8.775017 29 C 6.285579 9.389014 12.192218 5.954613 7.826665 30 C 6.759462 10.295388 13.392635 7.158311 8.809898 31 C 8.183993 11.681772 14.639205 8.382576 10.050044 32 H 2.797393 2.360486 6.093249 3.311205 4.052523 33 H 3.241185 3.883500 7.410339 2.566102 2.075254 34 H 3.293670 2.292901 6.379519 3.357321 2.058593 35 H 4.400860 4.958002 6.931420 2.533733 5.181286 36 H 4.822386 3.916881 5.456256 3.126052 5.120308 37 H 3.893491 4.630873 7.088341 3.855180 5.911134 38 H 5.144955 4.566560 6.340467 0.976651 2.465486 39 H 6.427103 4.495236 4.501501 2.331855 3.832427 40 H 6.973158 2.577306 2.611602 5.841861 5.044625 41 H 8.347280 5.199720 2.601035 4.762157 5.368720 42 H 5.781096 3.094348 5.749201 4.832955 2.128619 43 H 2.449354 6.825218 11.106875 6.073342 6.613647 44 H 7.958053 6.127096 6.627588 4.578429 3.128764 45 H 4.435178 8.713841 12.651424 6.959210 8.009382 46 H 4.893492 7.393862 10.047840 3.847234 5.988140 47 H 6.780615 10.862509 14.484504 8.413442 9.693105 48 H 7.109496 9.857013 12.293011 6.111601 8.125005 6 7 8 9 10 6 N 0.000000 7 N 5.117274 0.000000 8 N 6.985577 2.255301 0.000000 9 N 7.603008 10.710062 12.826233 0.000000 10 C 3.191388 2.945081 4.383158 10.308563 0.000000 11 C 2.483722 4.438949 5.825910 10.025456 1.556548 12 C 3.572449 2.419651 3.596790 10.386278 1.549796 13 C 4.631545 3.311429 4.125986 11.733810 1.531781 14 C 3.005286 5.365032 6.865289 10.069485 2.546800 15 C 1.297597 4.891342 6.464364 8.861670 2.529222 16 C 5.501221 4.152563 4.298445 12.859326 2.570147 17 C 5.440899 3.591818 4.417888 12.085281 2.544955 18 C 1.375836 5.982785 7.794094 6.859193 4.382552 19 C 6.832327 5.042353 4.745333 14.146986 3.860725 20 C 6.783245 4.579112 4.853160 13.434528 3.840059 21 C 6.065928 2.199278 1.324149 12.362034 3.507345 22 C 2.314975 6.420933 7.943364 7.767972 4.753121 23 C 7.360895 5.196006 4.986890 14.384496 4.326826 24 C 2.449015 6.709788 8.678962 5.391733 5.485066 25 C 6.431165 1.323528 1.353624 11.834043 4.039400 26 C 3.734810 7.910128 9.799671 4.832235 6.781908 27 C 2.828074 6.496709 8.632976 4.832435 5.530982 28 C 4.870239 8.772324 10.743679 3.509833 7.876994 29 C 4.212185 7.516974 9.686938 3.509830 6.824598 30 C 5.063535 8.599097 10.694680 2.592083 7.898150 31 C 6.457913 9.733848 11.846803 1.163544 9.214406 32 H 3.327942 4.925373 5.933712 10.930031 2.141517 33 H 2.999999 2.717622 4.209003 9.419796 2.165625 34 H 4.023538 3.298860 3.917513 11.049654 2.202775 35 H 2.764478 5.292405 7.051493 9.268893 2.819163 36 H 4.039531 5.460263 6.747578 11.021666 2.763191 37 H 3.252012 6.374524 7.830220 10.137531 3.497063 38 H 3.752571 1.945068 4.033502 9.616040 1.929757 39 H 5.199207 3.495494 4.751141 11.358112 2.709282 40 H 7.576738 5.867558 5.275021 15.005682 4.724237 41 H 7.518899 5.168298 5.456310 13.820841 4.711611 42 H 6.403669 3.227065 2.154215 12.974447 3.908366 43 H 3.358867 7.255808 8.682848 7.738124 5.766209 44 H 7.142499 2.102568 2.149698 12.021072 4.873410 45 H 4.093916 8.330767 10.071920 5.636190 7.082127 46 H 2.452403 5.729304 7.918568 5.653347 4.739190 47 H 5.837001 9.733498 11.646496 3.491130 8.862302 48 H 4.845968 7.645924 9.865161 3.491061 7.149368 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520792 2.520283 0.000000 14 C 1.529713 3.905708 3.060762 0.000000 15 C 1.502818 2.892240 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395404 3.827315 4.486856 17 C 3.561091 3.635193 1.395888 3.611510 4.890690 18 C 3.665200 4.404567 5.861333 4.277677 2.217233 19 C 4.445653 4.370776 2.449864 4.851214 5.829262 20 C 4.740911 4.791951 2.440275 4.675099 6.152064 21 C 4.803873 2.523854 3.402176 5.991616 5.401274 22 C 3.912913 4.504045 6.154574 4.781122 2.437224 23 C 5.074385 5.062535 2.795182 5.183251 6.522172 24 C 4.924596 5.528394 6.982794 5.318038 3.578056 25 C 5.570260 3.465739 4.006567 6.469770 6.135910 26 C 6.154009 6.680774 8.288424 6.583150 4.722125 27 C 5.200799 5.764209 6.971646 5.365738 4.115867 28 C 7.344294 7.807723 9.382838 7.655801 5.970291 29 C 6.562417 7.036420 8.237113 6.632448 5.501382 30 C 7.522429 7.965464 9.363156 7.679877 6.298551 31 C 8.895585 9.288236 10.656943 8.982935 7.708734 32 H 1.094772 2.806408 2.638827 2.154706 2.114095 33 H 2.845067 1.092469 3.455603 4.188160 2.618110 34 H 2.745512 1.088790 2.860915 4.219361 3.077388 35 H 2.164019 4.187902 3.522071 1.090998 2.739959 36 H 2.169370 4.235401 2.686573 1.093192 3.442218 37 H 2.165079 4.704693 4.007841 1.093086 2.733386 38 H 3.225357 2.418294 2.703002 3.786247 3.728868 39 H 3.746293 3.881243 2.131196 3.615207 4.907565 40 H 5.161663 5.049980 3.426969 5.635884 6.479566 41 H 5.624139 5.704417 3.426537 5.380058 7.007160 42 H 4.969623 2.862383 3.711706 6.238496 5.568651 43 H 4.949647 5.364370 7.153395 5.830693 3.498193 44 H 6.419478 4.448487 4.798616 7.183236 6.978317 45 H 6.339671 6.867370 8.570080 6.883525 4.849152 46 H 4.547170 5.149679 6.111851 4.615888 3.709165 47 H 8.285594 8.719497 10.374910 8.627791 6.868247 48 H 7.027722 7.464196 8.476841 6.967805 6.135489 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620641 6.751771 0.000000 19 C 1.385830 2.786141 7.983739 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440320 4.090175 6.840870 4.147662 4.709672 22 C 6.648728 7.243260 1.373378 8.011601 8.523993 23 C 2.370378 2.387623 8.613967 1.388695 1.387837 24 C 7.881142 7.709851 1.467735 9.232586 9.085671 25 C 4.603351 4.080337 7.279787 5.198584 4.728386 26 C 9.106831 9.076648 2.508192 10.473591 10.449514 27 C 8.053840 7.461048 2.478592 9.350862 8.835717 28 C 10.293241 10.057260 3.777471 11.649741 11.440153 29 C 9.370163 8.619766 3.758572 10.646913 9.980091 30 C 10.414503 9.856391 4.267150 11.731832 11.230967 31 C 11.754107 11.065242 5.695663 13.054495 12.426881 32 H 2.755100 3.857367 4.315328 3.989275 4.830688 33 H 4.123354 4.468654 3.613378 5.446781 5.718557 34 H 2.909065 4.161000 4.714508 4.188939 5.155751 35 H 4.550453 3.809552 4.075326 5.572119 4.968411 36 H 3.361545 2.986910 5.339839 4.148415 3.837461 37 H 4.552368 4.617139 4.323413 5.521526 5.573068 38 H 3.982395 2.865928 4.858596 5.029572 4.178410 39 H 3.355177 1.084344 6.524447 3.870433 2.149154 40 H 2.154283 3.869951 8.651746 1.083858 3.414817 41 H 3.846559 2.167045 8.857439 3.404513 1.084608 42 H 3.348567 4.590941 7.110572 3.981101 5.089832 43 H 7.567561 8.279106 2.219712 8.922201 9.548590 44 H 5.484114 4.605298 7.995045 5.958814 5.139709 45 H 9.245922 9.484265 2.740927 10.618175 10.833795 46 H 7.275092 6.488360 2.666106 8.525894 7.851146 47 H 11.234546 11.094390 4.655270 12.600885 12.476667 48 H 9.697507 8.689236 4.628206 10.915664 10.012058 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711879 8.835277 0.000000 24 C 7.860961 2.536323 9.745513 0.000000 25 C 2.089868 7.649835 5.229762 8.000753 0.000000 26 C 8.956985 3.029837 11.059244 1.403628 9.169895 27 C 7.984323 3.768233 9.670139 1.403630 7.769494 28 C 10.004198 4.411477 12.148414 2.425153 10.005307 29 C 9.140299 4.951306 10.892682 2.426029 8.734123 30 C 10.089671 5.212503 12.076075 2.799650 9.809770 31 C 11.325103 6.617340 13.335422 4.228189 10.895747 32 H 4.797978 4.233726 4.857407 5.688928 5.924688 33 H 3.247196 3.775436 6.101288 4.632191 3.889984 34 H 2.645732 4.498245 5.139482 5.982736 4.132621 35 H 6.304927 4.871682 5.719018 4.864280 6.452180 36 H 5.961823 5.803174 4.322736 6.375328 6.415578 37 H 6.876239 4.697693 5.948848 5.370235 7.496904 38 H 3.670963 5.579686 5.075819 5.536922 3.128995 39 H 4.553968 7.206632 3.374994 7.310128 4.102663 40 H 4.638224 8.531020 2.164101 9.965682 5.933367 41 H 5.519525 9.390187 2.146744 9.746182 5.203532 42 H 1.080768 6.923098 4.803455 8.248637 3.149764 43 H 7.584811 1.081203 9.808190 2.945845 8.443508 44 H 3.135220 8.478612 5.778374 8.579214 1.081219 45 H 9.135697 2.738505 11.322701 2.164575 9.573081 46 H 7.326473 4.029120 8.748957 2.148171 7.002464 47 H 10.886930 5.076503 13.148642 3.409850 10.947501 48 H 9.442812 5.892876 11.027656 3.411087 8.807869 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403378 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810292 6.134499 8.076439 7.512861 8.386324 33 H 5.732470 4.912562 6.826592 6.151872 7.009466 34 H 7.025635 6.429388 8.245580 7.742307 8.564345 35 H 6.188041 4.660885 7.125909 5.841535 6.979932 36 H 7.661236 6.340410 8.715631 7.574463 8.680455 37 H 6.510340 5.573508 7.606824 6.817766 7.743568 38 H 6.875135 5.164639 7.722437 6.240746 7.449158 39 H 8.704189 6.881854 9.575600 7.946623 9.241727 40 H 11.150192 10.190986 12.375741 11.515084 12.545970 41 H 11.133128 9.364071 12.047980 10.426527 11.729431 42 H 9.280015 8.532335 10.409138 9.746240 10.623651 43 H 2.927459 4.311199 4.259348 5.312279 5.292583 44 H 9.751032 8.197607 10.478162 9.043765 10.156674 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877401 1.085227 3.413108 2.159984 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785063 0.000000 33 H 8.324393 3.300741 0.000000 34 H 9.927328 2.577936 1.778456 0.000000 35 H 8.219166 3.061659 4.289990 4.727912 0.000000 36 H 9.955357 2.501113 4.743220 4.519872 1.775655 37 H 9.049395 2.483799 4.906075 4.855776 1.774296 38 H 8.614408 4.033245 2.566964 3.473980 3.487209 39 H 10.381480 4.310811 4.507699 4.621128 3.491350 40 H 13.895629 4.521081 6.125970 4.662372 6.452079 41 H 12.859534 5.809000 6.569863 6.159168 5.525958 42 H 11.906893 4.727125 3.640903 2.544183 6.712113 43 H 6.626592 5.172265 4.590851 5.263721 5.934406 44 H 11.148343 6.857772 4.779965 5.184239 7.047458 45 H 4.583061 6.842590 5.943763 7.048320 6.647951 46 H 4.597579 5.563227 4.414663 5.917276 3.817457 47 H 2.673749 8.957181 7.721325 9.091400 8.142059 48 H 2.673390 8.041711 6.638724 8.268562 6.066399 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983692 4.822041 0.000000 39 H 3.134740 4.672888 2.394300 0.000000 40 H 4.960368 6.180199 6.006814 4.954214 0.000000 41 H 4.505682 6.274822 4.731283 2.501031 4.303223 42 H 6.195783 7.016210 4.496613 5.224552 4.234944 43 H 6.849170 5.674828 6.556650 8.261314 9.376373 44 H 7.091785 8.242648 3.647721 4.459264 6.724878 45 H 7.970276 6.712437 7.409639 9.223310 11.207305 46 H 5.513738 4.974061 4.243944 5.854399 9.416691 47 H 9.700543 8.515492 8.757877 10.637960 13.290580 48 H 7.821937 7.237251 6.325863 7.910771 11.840366 41 42 43 44 45 41 H 0.000000 42 H 5.989422 0.000000 43 H 10.433077 7.587734 0.000000 44 H 5.408640 4.166922 9.274804 0.000000 45 H 11.589747 9.338252 2.281040 10.236582 0.000000 46 H 8.334831 7.937088 4.777712 7.402058 4.298911 47 H 13.105114 11.247287 4.716001 11.429517 2.459394 48 H 10.352025 10.137809 6.332135 8.997219 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0627983 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349524423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0806954592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2295 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001098 -0.000001809 -0.000001768 2 9 0.000000744 -0.000001232 0.000000987 3 9 -0.000000768 0.000000852 0.000002729 4 8 -0.000000486 0.000000689 0.000000266 5 7 0.000000381 -0.000000840 0.000002397 6 7 0.000000299 -0.000000022 -0.000001330 7 7 -0.000000171 0.000000199 0.000002633 8 7 0.000000462 -0.000000212 0.000003814 9 7 -0.000000962 0.000001231 -0.000003407 10 6 0.000000100 -0.000000227 0.000000946 11 6 0.000000134 0.000000161 -0.000000638 12 6 0.000000692 -0.000000629 0.000001210 13 6 -0.000000150 0.000000372 0.000000739 14 6 -0.000000356 0.000000332 -0.000001319 15 6 0.000000484 -0.000000716 -0.000000694 16 6 0.000000085 -0.000000494 0.000001834 17 6 -0.000000918 0.000001102 0.000001395 18 6 0.000000218 -0.000000898 -0.000002036 19 6 0.000000085 -0.000000184 0.000001890 20 6 -0.000001194 0.000001279 0.000002135 21 6 0.000000870 -0.000001051 0.000003139 22 6 0.000001277 -0.000001533 -0.000001764 23 6 -0.000000221 0.000000820 0.000002005 24 6 0.000000406 -0.000000247 -0.000002181 25 6 -0.000000685 0.000000282 0.000004046 26 6 0.000000822 -0.000000740 -0.000002854 27 6 -0.000000449 0.000000705 -0.000002194 28 6 0.000000117 -0.000000509 -0.000002879 29 6 -0.000000731 0.000000937 -0.000002132 30 6 -0.000000335 0.000000571 -0.000002998 31 6 -0.000000419 0.000000966 -0.000003218 32 1 0.000000579 -0.000000727 -0.000000549 33 1 0.000000513 -0.000000758 0.000000929 34 1 0.000000866 -0.000001475 0.000001056 35 1 -0.000000710 0.000001129 -0.000001317 36 1 -0.000000584 0.000000848 -0.000000888 37 1 -0.000000245 0.000000396 -0.000002096 38 1 -0.000000628 0.000000911 0.000001354 39 1 -0.000001119 0.000001602 0.000001424 40 1 0.000000465 -0.000000704 0.000002060 41 1 -0.000001485 0.000002006 0.000002303 42 1 0.000000930 -0.000001451 0.000003174 43 1 0.000001644 -0.000002065 -0.000002265 44 1 -0.000000562 0.000000680 0.000004265 45 1 0.000001058 -0.000001477 -0.000003055 46 1 -0.000000599 0.000000964 -0.000001455 47 1 0.000000635 -0.000000749 -0.000003595 48 1 -0.000001187 0.000001714 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004265 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000083 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -6.82D-12 DEPred=-4.19D-11 R= 1.63D-01 Trust test= 1.63D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-9.32015882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47434 0.52566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 -0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 0.00000 2.65022 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.810481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632353 2.627219 2 9 0 -3.562719 -1.019408 1.751019 3 9 0 -6.953501 -0.906468 -1.481407 4 8 0 -0.769918 0.276148 -1.203109 5 7 0 -2.139469 1.986224 0.764334 6 7 0 1.556500 -1.068160 0.257565 7 7 0 -1.855734 2.696823 -0.348915 8 7 0 -3.727044 3.486198 0.631629 9 7 0 8.614139 0.926810 -1.746320 10 6 0 -1.497961 -0.215952 -0.101460 11 6 0 -0.872967 -1.582241 0.305326 12 6 0 -1.382483 0.793795 1.068559 13 6 0 -2.971773 -0.418658 -0.466351 14 6 0 -0.802236 -2.536003 -0.888558 15 6 0 0.489483 -1.405521 0.914392 16 6 0 -3.934363 -0.804121 0.467455 17 6 0 -3.417749 -0.207607 -1.772132 18 6 0 2.656136 -0.963909 1.077844 19 6 0 -5.274463 -0.974728 0.158340 20 6 0 -4.752254 -0.367594 -2.134350 21 6 0 -3.261663 2.458883 1.325471 22 6 0 2.412125 -1.233168 2.402278 23 6 0 -5.660244 -0.748768 -1.156418 24 6 0 3.943315 -0.572075 0.491428 25 6 0 -2.836603 3.584771 -0.383110 26 6 0 5.139768 -0.644720 1.221766 27 6 0 3.983340 -0.109756 -0.833274 28 6 0 6.342746 -0.258757 0.652458 29 6 0 5.180921 0.277364 -1.414457 30 6 0 6.368271 0.205808 -0.671551 31 6 0 7.606048 0.603007 -1.263890 32 1 0 -1.530796 -2.008692 1.069477 33 1 0 -0.332071 1.063936 1.199510 34 1 0 -1.766375 0.383435 2.001134 35 1 0 -0.133943 -2.135037 -1.652028 36 1 0 -1.794037 -2.674784 -1.326896 37 1 0 -0.424278 -3.510959 -0.570054 38 1 0 -0.985782 1.225732 -1.277546 39 1 0 -2.686391 0.084291 -2.517592 40 1 0 -5.988678 -1.270806 0.917935 41 1 0 -5.088630 -0.201806 -3.152062 42 1 0 -3.687864 2.036015 2.224134 43 1 0 3.095439 -1.208788 3.239827 44 1 0 -2.900944 4.328228 -1.165520 45 1 0 5.137311 -1.016668 2.241312 46 1 0 3.057971 -0.056605 -1.396718 47 1 0 7.264294 -0.319294 1.222372 48 1 0 5.204660 0.636759 -2.438288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545410 4.266741 6.301803 0.000000 5 N 4.998332 3.468864 6.048630 2.944633 0.000000 6 N 2.562168 5.332841 8.687363 3.058260 4.821438 7 N 5.869582 4.597162 6.344562 2.787169 1.350844 8 N 7.094647 4.645485 5.845550 4.734478 2.188133 9 N 9.345174 12.817762 15.677452 9.422260 11.093504 10 C 3.815702 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105088 6.373536 2.395747 3.814271 12 C 3.593701 2.916657 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826796 14 C 3.952758 4.109464 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233379 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255430 9.944756 4.298643 5.639095 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884142 3.517135 5.730080 4.167355 1.340747 22 C 1.712500 6.014033 10.144194 5.040064 5.810710 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975697 7.624122 11.079011 5.079912 6.604516 25 C 7.016470 5.126424 6.190826 3.986298 2.087577 26 C 4.702662 8.726614 12.394467 6.453868 7.753606 27 C 4.966885 8.028017 10.984958 4.783217 6.665904 28 C 6.077046 9.995182 13.481954 7.370159 8.774988 29 C 6.285577 9.388989 12.192216 5.954592 7.826585 30 C 6.759460 10.295367 13.392633 7.158299 8.809840 31 C 8.183991 11.681749 14.639203 8.382562 10.049979 32 H 2.797390 2.360486 6.093244 3.311205 4.052525 33 H 3.241212 3.883500 7.410339 2.566106 2.075254 34 H 3.293687 2.292898 6.379515 3.357321 2.058593 35 H 4.400849 4.958010 6.931440 2.533733 5.181287 36 H 4.822378 3.916895 5.456270 3.126043 5.120310 37 H 3.893471 4.630877 7.088348 3.855179 5.911134 38 H 5.144978 4.566560 6.340466 0.976652 2.465485 39 H 6.427112 4.495236 4.501501 2.331853 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044626 41 H 8.347284 5.199720 2.601035 4.762156 5.368724 42 H 5.781110 3.094367 5.749228 4.832963 2.128620 43 H 2.449356 6.825209 11.106873 6.073359 6.613654 44 H 7.958078 6.127101 6.627597 4.578432 3.128764 45 H 4.435177 8.713835 12.651423 6.959222 8.009391 46 H 4.893491 7.393834 10.047836 3.847200 5.988045 47 H 6.780615 10.862497 14.484504 8.413446 9.693088 48 H 7.109494 9.856984 12.293008 6.111571 8.124905 6 7 8 9 10 6 N 0.000000 7 N 5.117251 0.000000 8 N 6.985553 2.255300 0.000000 9 N 7.603008 10.709992 12.826142 0.000000 10 C 3.191378 2.945079 4.383166 10.308542 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572424 2.419651 3.596791 10.386226 1.549796 13 C 4.631540 3.311428 4.126002 11.733796 1.531782 14 C 3.005295 5.365029 6.865302 10.069506 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501214 4.152561 4.298462 12.859310 2.570148 17 C 5.440899 3.591817 4.417909 12.085277 2.544956 18 C 1.375836 5.982772 7.794071 6.859193 4.382547 19 C 6.832323 5.042351 4.745353 14.146973 3.860725 20 C 6.783246 4.579111 4.853185 13.434527 3.840059 21 C 6.065902 2.199277 1.324150 12.361951 3.507352 22 C 2.314976 6.420943 7.943363 7.767969 4.753126 23 C 7.360894 5.196004 4.986914 14.384491 4.326827 24 C 2.449015 6.709757 8.678919 5.391732 5.485055 25 C 6.431143 1.323528 1.353623 11.833960 4.039404 26 C 3.734808 7.910120 9.799648 4.832235 6.781904 27 C 2.828077 6.496636 8.632893 4.832435 5.530958 28 C 4.870238 8.772302 10.743640 3.509834 7.876986 29 C 4.212187 7.516893 9.686843 3.509829 6.824573 30 C 5.063535 8.599041 10.694607 2.592083 7.898133 31 C 6.457914 9.733785 11.846719 1.163544 9.214387 32 H 3.327943 4.925373 5.933720 10.930032 2.141516 33 H 2.999966 2.717625 4.209000 9.419735 2.165626 34 H 4.023513 3.298860 3.917513 11.049603 2.202773 35 H 2.764484 5.292403 7.051506 9.268913 2.819165 36 H 4.039537 5.460258 6.747595 11.021685 2.763189 37 H 3.252031 6.374522 7.830231 10.137573 3.497063 38 H 3.752560 1.945066 4.033507 9.616007 1.929756 39 H 5.199208 3.495493 4.751160 11.358111 2.709281 40 H 7.576732 5.867556 5.275040 15.005667 4.724237 41 H 7.518902 5.168298 5.456337 13.820846 4.711611 42 H 6.403644 3.227065 2.154215 12.974364 3.908377 43 H 3.358867 7.255823 8.682848 7.738119 5.766216 44 H 7.142478 2.102567 2.149698 12.020986 4.873413 45 H 4.093911 8.330785 10.071925 5.636191 7.082130 46 H 2.452410 5.729202 7.918464 5.653347 4.739157 47 H 5.836999 9.733489 11.646469 3.491130 8.862298 48 H 4.845972 7.645816 9.865041 3.491060 7.149337 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060767 0.000000 15 C 1.502818 2.892234 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486854 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404549 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851225 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523854 3.402191 5.991627 5.401269 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183261 6.522172 24 C 4.924596 5.528364 6.982787 5.318048 3.578056 25 C 5.570263 3.465740 4.006575 6.469776 6.135909 26 C 6.154007 6.680760 8.288422 6.583148 4.722123 27 C 5.200802 5.764150 6.971631 5.365768 4.115869 28 C 7.344292 7.807699 9.382833 7.655805 5.970290 29 C 6.562420 7.036359 8.237097 6.632479 5.501384 30 C 7.522430 7.965419 9.363145 7.679896 6.298551 31 C 8.895586 9.288186 10.656930 8.982956 7.708734 32 H 1.094772 2.806409 2.638823 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745509 1.088790 2.860912 4.219360 3.077380 35 H 2.164019 4.187899 3.522082 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615208 4.907568 40 H 5.161664 5.049980 3.426969 5.635895 6.479563 41 H 5.624140 5.704418 3.426537 5.380065 7.007163 42 H 4.969632 2.862384 3.711726 6.238513 5.568647 43 H 4.949647 5.364376 7.153399 5.830689 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339666 6.867375 8.570081 6.883508 4.849147 46 H 4.547175 5.149602 6.111831 4.615934 3.709169 47 H 8.285592 8.719482 10.374908 8.627788 6.868245 48 H 7.027726 7.464120 8.476821 6.967846 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620634 6.751773 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440336 4.090193 6.840846 4.147680 4.709692 22 C 6.648725 7.243266 1.373378 8.011596 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881132 7.709851 1.467735 9.232578 9.085672 25 C 4.603358 4.080348 7.279770 5.198592 4.728398 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053823 7.461042 2.478592 9.350849 8.835716 28 C 10.293232 10.057262 3.777471 11.649734 11.440155 29 C 9.370145 8.619760 3.758572 10.646900 9.980089 30 C 10.414488 9.856388 4.267150 11.731822 11.230968 31 C 11.754091 11.065239 5.695662 13.054483 12.426881 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613356 5.446781 5.718558 34 H 2.909061 4.160997 4.714488 4.188935 5.155748 35 H 4.550466 3.809566 4.075326 5.572135 4.968428 36 H 3.361558 2.986912 5.339842 4.148431 3.837467 37 H 4.552373 4.617142 4.323423 5.521532 5.573073 38 H 3.982395 2.865928 4.858596 5.029571 4.178410 39 H 3.355177 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651738 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348590 4.590963 7.110545 3.981128 5.089857 43 H 7.567557 8.279113 2.219712 8.922197 9.548594 44 H 5.484119 4.605308 7.995031 5.958821 5.139720 45 H 9.245919 9.484270 2.740925 10.618171 10.833799 46 H 7.275072 6.488351 2.666107 8.525879 7.851142 47 H 11.234539 11.094394 4.655269 12.600880 12.476671 48 H 9.697486 8.689227 4.628207 10.915648 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711899 8.835276 0.000000 24 C 7.860919 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229772 8.000718 0.000000 26 C 8.956961 3.029838 11.059243 1.403628 9.169881 27 C 7.984245 3.768231 9.670133 1.403630 7.769415 28 C 10.004159 4.411477 12.148412 2.425153 10.005277 29 C 9.140211 4.951303 10.892676 2.426029 8.734032 30 C 10.089603 5.212501 12.076071 2.799649 9.809705 31 C 11.325026 6.617338 13.335417 4.228188 10.895672 32 H 4.797986 4.233725 4.857403 5.688928 5.924692 33 H 3.247191 3.775441 6.101288 4.632153 3.889984 34 H 2.645731 4.498242 5.139478 5.982705 4.132621 35 H 6.304937 4.871676 5.719036 4.864287 6.452188 36 H 5.961839 5.803171 4.322749 6.375335 6.415584 37 H 6.876248 4.697688 5.948854 5.370257 7.496910 38 H 3.670967 5.579701 5.075817 5.536910 3.128997 39 H 4.553983 7.206641 3.374994 7.310131 4.102675 40 H 4.638241 8.531013 2.164101 9.965672 5.933373 41 H 5.519545 9.390193 2.146743 9.746187 5.203545 42 H 1.080768 6.923088 4.803481 8.248593 3.149764 43 H 7.584808 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478621 5.778383 8.579180 1.081219 45 H 9.135699 2.738507 11.322700 2.164575 9.573095 46 H 7.326376 4.029117 8.748950 2.148171 7.002359 47 H 10.886903 5.076503 13.148641 3.409850 10.947484 48 H 9.442704 5.892873 11.027648 3.411086 8.807750 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732454 4.912488 6.826564 6.151797 7.009411 34 H 7.025619 6.429333 8.245555 7.742250 8.564301 35 H 6.188034 4.660916 7.125909 5.841566 6.979948 36 H 7.661233 6.340435 8.715633 7.574489 8.680470 37 H 6.510343 5.573559 7.606837 6.817820 7.743603 38 H 6.875137 5.164598 7.722431 6.240703 7.449132 39 H 8.704195 6.881852 9.575605 7.946620 9.241728 40 H 11.150184 10.190972 12.375732 11.515069 12.545957 41 H 11.133134 9.364074 12.047986 10.426531 11.729436 42 H 9.279987 8.532259 10.409096 9.746155 10.623582 43 H 2.927460 4.311193 4.259347 5.312273 5.292578 44 H 9.751020 8.197527 10.478133 9.043672 10.156609 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324334 3.300742 0.000000 34 H 9.927280 2.577936 1.778457 0.000000 35 H 8.219184 3.061659 4.289983 4.727909 0.000000 36 H 9.955375 2.501115 4.743217 4.519873 1.775655 37 H 9.049435 2.483798 4.906071 4.855773 1.774296 38 H 8.614378 4.033245 2.566968 3.473979 3.487210 39 H 10.381480 4.310805 4.507701 4.621125 3.491361 40 H 13.895615 4.521078 6.125970 4.662368 6.452095 41 H 12.859540 5.808995 6.569866 6.159165 5.525976 42 H 11.906816 4.727138 3.640897 2.544183 6.712127 43 H 6.626587 5.172264 4.590859 5.263721 5.934399 44 H 11.148265 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842585 5.943771 7.048322 6.647930 46 H 4.597579 5.563232 4.414567 5.917208 3.817510 47 H 2.673750 8.957179 7.721309 9.091384 8.142052 48 H 2.673390 8.041716 6.638633 8.268492 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134733 4.672888 2.394300 0.000000 40 H 4.960386 6.180206 6.006814 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195807 7.016224 4.496618 5.224571 4.234969 43 H 6.849166 5.674821 6.556669 8.261324 9.376364 44 H 7.091789 8.242652 3.647722 4.459275 6.724884 45 H 7.970260 6.712417 7.409655 9.223318 11.207299 46 H 5.513776 4.974133 4.243881 5.854392 9.416675 47 H 9.700539 8.515495 8.757879 10.637966 13.290572 48 H 7.821974 7.237321 6.325803 7.910764 11.840348 41 42 43 44 45 41 H 0.000000 42 H 5.989447 0.000000 43 H 10.433084 7.587725 0.000000 44 H 5.408653 4.166922 9.274817 0.000000 45 H 11.589753 9.338248 2.281049 10.236599 0.000000 46 H 8.334833 7.936997 4.777706 7.401951 4.298911 47 H 13.105121 11.247255 4.716002 11.429503 2.459395 48 H 10.352028 10.137706 6.332128 8.997094 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352483488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809914275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3369 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000001728 -0.000001488 2 9 0.000000868 -0.000001238 0.000001136 3 9 -0.000000616 0.000000882 0.000002741 4 8 -0.000000572 0.000000748 0.000000537 5 7 0.000000359 -0.000000530 0.000002306 6 7 0.000000064 -0.000000189 -0.000001438 7 7 -0.000000199 0.000000260 0.000002663 8 7 0.000000185 -0.000000469 0.000004129 9 7 -0.000000812 0.000001241 -0.000003450 10 6 0.000000049 0.000000019 0.000000637 11 6 0.000000216 -0.000000224 -0.000000613 12 6 0.000000550 -0.000000755 0.000001236 13 6 -0.000000125 0.000000289 0.000001103 14 6 -0.000000365 0.000000561 -0.000001274 15 6 0.000000447 -0.000000612 -0.000001086 16 6 0.000000151 -0.000000385 0.000001366 17 6 -0.000000898 0.000001125 0.000001421 18 6 0.000000555 -0.000000686 -0.000001907 19 6 0.000000039 -0.000000190 0.000001834 20 6 -0.000001013 0.000001324 0.000002090 21 6 0.000000578 -0.000000943 0.000003239 22 6 0.000001139 -0.000001596 -0.000001830 23 6 -0.000000531 0.000000691 0.000002175 24 6 0.000000296 -0.000000275 -0.000002222 25 6 -0.000000108 0.000000132 0.000003739 26 6 0.000000637 -0.000000748 -0.000002815 27 6 -0.000000379 0.000000603 -0.000001986 28 6 0.000000313 -0.000000327 -0.000003231 29 6 -0.000000548 0.000000968 -0.000002180 30 6 -0.000000254 0.000000538 -0.000002909 31 6 -0.000000763 0.000000876 -0.000003090 32 1 0.000000539 -0.000000739 -0.000000571 33 1 0.000000544 -0.000000812 0.000000890 34 1 0.000000941 -0.000001370 0.000001113 35 1 -0.000000755 0.000001075 -0.000001311 36 1 -0.000000587 0.000000840 -0.000000896 37 1 -0.000000223 0.000000366 -0.000002099 38 1 -0.000000615 0.000000831 0.000001321 39 1 -0.000001172 0.000001621 0.000001372 40 1 0.000000473 -0.000000701 0.000002026 41 1 -0.000001474 0.000002010 0.000002314 42 1 0.000001018 -0.000001533 0.000003128 43 1 0.000001588 -0.000002113 -0.000002231 44 1 -0.000000607 0.000000737 0.000004255 45 1 0.000001073 -0.000001433 -0.000003062 46 1 -0.000000666 0.000000941 -0.000001462 47 1 0.000000579 -0.000000731 -0.000003611 48 1 -0.000001171 0.000001650 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000029 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -1.23D-11 DEPred=-3.81D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.02586324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.072277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762064 -1.632328 2.627223 2 9 0 -3.562725 -1.019424 1.751011 3 9 0 -6.953491 -0.906476 -1.481430 4 8 0 -0.769916 0.276168 -1.203093 5 7 0 -2.139486 1.986224 0.764354 6 7 0 1.556505 -1.068156 0.257565 7 7 0 -1.855748 2.696833 -0.348888 8 7 0 -3.727075 3.486183 0.631643 9 7 0 8.614152 0.926763 -1.746341 10 6 0 -1.497962 -0.215943 -0.101451 11 6 0 -0.872964 -1.582232 0.305328 12 6 0 -1.382495 0.793797 1.068574 13 6 0 -2.971771 -0.418653 -0.466351 14 6 0 -0.802229 -2.535987 -0.888561 15 6 0 0.489487 -1.405510 0.914393 16 6 0 -3.934364 -0.804129 0.467447 17 6 0 -3.417742 -0.207593 -1.772132 18 6 0 2.656140 -0.963898 1.077844 19 6 0 -5.274461 -0.974741 0.158324 20 6 0 -4.752244 -0.367584 -2.134358 21 6 0 -3.261691 2.458868 1.325483 22 6 0 2.412127 -1.233147 2.402280 23 6 0 -5.660237 -0.748772 -1.156434 24 6 0 3.943321 -0.572075 0.491425 25 6 0 -2.836625 3.584772 -0.383086 26 6 0 5.139770 -0.644692 1.221772 27 6 0 3.983351 -0.109794 -0.833290 28 6 0 6.342750 -0.258742 0.652459 29 6 0 5.180934 0.277315 -1.414478 30 6 0 6.368280 0.205785 -0.671563 31 6 0 7.606059 0.602971 -1.263907 32 1 0 -1.530791 -2.008690 1.069477 33 1 0 -0.332086 1.063944 1.199533 34 1 0 -1.766389 0.383430 2.001145 35 1 0 -0.133941 -2.135013 -1.652031 36 1 0 -1.794030 -2.674772 -1.326898 37 1 0 -0.424265 -3.510943 -0.570063 38 1 0 -0.985783 1.225752 -1.277525 39 1 0 -2.686382 0.084315 -2.517587 40 1 0 -5.988678 -1.270829 0.917913 41 1 0 -5.088617 -0.201789 -3.152071 42 1 0 -3.687896 2.035988 2.224138 43 1 0 3.095440 -1.208763 3.239829 44 1 0 -2.900965 4.328234 -1.165491 45 1 0 5.137309 -1.016609 2.241330 46 1 0 3.057986 -0.056662 -1.396741 47 1 0 7.264294 -0.319257 1.222381 48 1 0 5.204677 0.636680 -2.438319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455019 0.000000 3 F 8.771412 4.686014 0.000000 4 O 4.545397 4.266740 6.301803 0.000000 5 N 4.998319 3.468865 6.048628 2.944632 0.000000 6 N 2.562168 5.332848 8.687363 3.058261 4.821454 7 N 5.869566 4.597164 6.344563 2.787170 1.350844 8 N 7.094636 4.645481 5.845536 4.734474 2.188133 9 N 9.345175 12.817779 15.677451 9.422267 11.093547 10 C 3.815695 2.887983 5.669565 1.409198 2.451675 11 C 2.840250 3.105087 6.373536 2.395747 3.814271 12 C 3.593689 2.916658 6.358415 2.409080 1.444807 13 C 4.998472 2.372098 4.137929 2.423578 2.826794 14 C 3.952765 4.109457 6.390995 2.829875 4.997077 15 C 1.749151 4.155648 7.834981 2.982932 4.293934 16 C 5.235168 1.353516 3.594958 3.737844 3.331037 17 C 6.233376 3.618374 3.615863 2.751148 3.588946 18 C 2.536710 6.255439 9.944757 4.298639 5.639108 19 C 6.554961 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557351 21 C 5.884133 3.517132 5.730069 4.167351 1.340747 22 C 1.712500 6.014041 10.144197 5.040054 5.810709 23 C 7.506176 3.595282 1.342758 4.996791 4.854412 24 C 3.975697 7.624133 11.079011 5.079912 6.604538 25 C 7.016456 5.126423 6.190820 3.986296 2.087577 26 C 4.702662 8.726622 12.394467 6.453863 7.753614 27 C 4.966886 8.028033 10.984958 4.783228 6.665951 28 C 6.077046 9.995193 13.481953 7.370157 8.775005 29 C 6.285578 9.389006 12.192215 5.954603 7.826636 30 C 6.759461 10.295381 13.392632 7.158305 8.809876 31 C 8.183992 11.681765 14.639202 8.382568 10.050019 32 H 2.797392 2.360485 6.093249 3.311205 4.052523 33 H 3.241195 3.883501 7.410339 2.566105 2.075254 34 H 3.293680 2.292900 6.379515 3.357321 2.058593 35 H 4.400856 4.958003 6.931427 2.533733 5.181286 36 H 4.822383 3.916884 5.456261 3.126050 5.120309 37 H 3.893482 4.630873 7.088345 3.855180 5.911133 38 H 5.144963 4.566561 6.340466 0.976652 2.465485 39 H 6.427107 4.495236 4.501501 2.331854 3.832426 40 H 6.973158 2.577306 2.611602 5.841861 5.044626 41 H 8.347283 5.199720 2.601035 4.762156 5.368720 42 H 5.781104 3.094360 5.749212 4.832959 2.128620 43 H 2.449355 6.825217 11.106876 6.073348 6.613651 44 H 7.958063 6.127101 6.627592 4.578430 3.128764 45 H 4.435178 8.713840 12.651424 6.959212 8.009383 46 H 4.893492 7.393853 10.047837 3.847221 5.988107 47 H 6.780615 10.862505 14.484503 8.413441 9.693096 48 H 7.109496 9.857003 12.293007 6.111589 8.124969 6 7 8 9 10 6 N 0.000000 7 N 5.117264 0.000000 8 N 6.985568 2.255301 0.000000 9 N 7.603007 10.710034 12.826197 0.000000 10 C 3.191384 2.945080 4.383162 10.308554 0.000000 11 C 2.483722 4.438948 5.825914 10.025456 1.556547 12 C 3.572440 2.419651 3.596791 10.386260 1.549796 13 C 4.631543 3.311429 4.125994 11.733803 1.531782 14 C 3.005289 5.365031 6.865295 10.069492 2.546800 15 C 1.297597 4.891341 6.464364 8.861669 2.529222 16 C 5.501218 4.152563 4.298454 12.859319 2.570148 17 C 5.440899 3.591816 4.417896 12.085277 2.544956 18 C 1.375836 5.982780 7.794085 6.859193 4.382550 19 C 6.832325 5.042353 4.745343 14.146980 3.860725 20 C 6.783245 4.579110 4.853170 13.434524 3.840059 21 C 6.065918 2.199278 1.324149 12.362002 3.507348 22 C 2.314976 6.420936 7.943365 7.767971 4.753123 23 C 7.360895 5.196005 4.986901 14.384492 4.326827 24 C 2.449016 6.709775 8.678945 5.391732 5.485061 25 C 6.431156 1.323528 1.353623 11.834009 4.039402 26 C 3.734810 7.910122 9.799660 4.832235 6.781905 27 C 2.828075 6.496682 8.632946 4.832435 5.530972 28 C 4.870239 8.772313 10.743662 3.509833 7.876990 29 C 4.212185 7.516944 9.686902 3.509829 6.824588 30 C 5.063535 8.599074 10.694651 2.592083 7.898143 31 C 6.457913 9.733823 11.846770 1.163544 9.214398 32 H 3.327942 4.925373 5.933716 10.930031 2.141516 33 H 2.999988 2.717624 4.209002 9.419775 2.165626 34 H 4.023530 3.298860 3.917513 11.049638 2.202774 35 H 2.764480 5.292404 7.051499 9.268899 2.819164 36 H 4.039533 5.460262 6.747586 11.021672 2.763190 37 H 3.252019 6.374523 7.830225 10.137546 3.497063 38 H 3.752565 1.945067 4.033504 9.616025 1.929756 39 H 5.199206 3.495491 4.751147 11.358108 2.709282 40 H 7.576736 5.867558 5.275032 15.005676 4.724237 41 H 7.518900 5.168296 5.456320 13.820838 4.711611 42 H 6.403661 3.227065 2.154215 12.974416 3.908372 43 H 3.358867 7.255814 8.682849 7.738123 5.766212 44 H 7.142489 2.102567 2.149698 12.021036 4.873412 45 H 4.093915 8.330770 10.071919 5.636191 7.082127 46 H 2.452405 5.729268 7.918532 5.653347 4.739178 47 H 5.837000 9.733491 11.646482 3.491130 8.862299 48 H 4.845969 7.645885 9.865117 3.491060 7.149356 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905708 3.060764 0.000000 15 C 1.502818 2.892238 3.854951 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827317 4.486856 17 C 3.561092 3.635193 1.395888 3.611513 4.890691 18 C 3.665200 4.404561 5.861332 4.277678 2.217233 19 C 4.445653 4.370776 2.449864 4.851218 5.829262 20 C 4.740913 4.791950 2.440275 4.675104 6.152066 21 C 4.803876 2.523854 3.402183 5.991621 5.401273 22 C 3.912913 4.504047 6.154576 4.781121 2.437224 23 C 5.074386 5.062535 2.795182 5.183255 6.522173 24 C 4.924596 5.528384 6.982791 5.318041 3.578056 25 C 5.570262 3.465740 4.006571 6.469773 6.135910 26 C 6.154008 6.680769 8.288423 6.583150 4.722125 27 C 5.200800 5.764189 6.971640 5.365748 4.115868 28 C 7.344293 7.807714 9.382835 7.655803 5.970291 29 C 6.562418 7.036399 8.237106 6.632458 5.501383 30 C 7.522429 7.965448 9.363151 7.679884 6.298551 31 C 8.895585 9.288218 10.656936 8.982942 7.708734 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188158 2.618107 34 H 2.745511 1.088790 2.860912 4.219360 3.077387 35 H 2.164019 4.187901 3.522075 1.090998 2.739958 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786247 3.728869 39 H 3.746293 3.881242 2.131195 3.615209 4.907566 40 H 5.161663 5.049980 3.426969 5.635887 6.479566 41 H 5.624141 5.704417 3.426537 5.380062 7.007161 42 H 4.969628 2.862384 3.711716 6.238504 5.568651 43 H 4.949647 5.364374 7.153398 5.830691 3.498193 44 H 6.419479 4.448488 4.798620 7.183238 6.978317 45 H 6.339670 6.867371 8.570080 6.883520 4.849150 46 H 4.547171 5.149654 6.111843 4.615903 3.709166 47 H 8.285593 8.719491 10.374908 8.627791 6.868247 48 H 7.027723 7.464170 8.476833 6.967818 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620639 6.751771 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440329 4.090182 6.840862 4.147671 4.709679 22 C 6.648728 7.243263 1.373378 8.011601 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709850 1.467735 9.232583 9.085670 25 C 4.603356 4.080341 7.279780 5.198589 4.728390 26 C 9.106829 9.076648 2.508192 10.473589 10.449514 27 C 8.053833 7.461044 2.478592 9.350857 8.835715 28 C 10.293238 10.057259 3.777471 11.649738 11.440152 29 C 9.370156 8.619762 3.758572 10.646907 9.980088 30 C 10.414497 9.856387 4.267150 11.731828 11.230965 31 C 11.754100 11.065238 5.695663 13.054490 12.426878 32 H 2.755099 3.857367 4.315327 3.989275 4.830688 33 H 4.123354 4.468654 3.613371 5.446781 5.718557 34 H 2.909062 4.160997 4.714503 4.188936 5.155748 35 H 4.550457 3.809557 4.075326 5.572124 4.968417 36 H 3.361548 2.986913 5.339840 4.148420 3.837465 37 H 4.552369 4.617142 4.323416 5.521528 5.573071 38 H 3.982395 2.865927 4.858594 5.029571 4.178410 39 H 3.355178 1.084343 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651744 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348579 4.590950 7.110563 3.981114 5.089842 43 H 7.567561 8.279109 2.219712 8.922202 9.548592 44 H 5.484118 4.605301 7.995039 5.958818 5.139713 45 H 9.245922 9.484266 2.740926 10.618174 10.833796 46 H 7.275085 6.488355 2.666107 8.525888 7.851143 47 H 11.234544 11.094390 4.655270 12.600883 12.476667 48 H 9.697499 8.689230 4.628206 10.915657 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711888 8.835278 0.000000 24 C 7.860946 2.536323 9.745511 0.000000 25 C 2.089868 7.649837 5.229766 8.000738 0.000000 26 C 8.956975 3.029837 11.059243 1.403628 9.169887 27 C 7.984295 3.768233 9.670135 1.403630 7.769464 28 C 10.004182 4.411477 12.148412 2.425153 10.005292 29 C 9.140267 4.951305 10.892678 2.426029 8.734088 30 C 10.089645 5.212502 12.076072 2.799649 9.809743 31 C 11.325074 6.617339 13.335418 4.228188 10.895716 32 H 4.797982 4.233726 4.857407 5.688928 5.924690 33 H 3.247194 3.775438 6.101288 4.632178 3.889984 34 H 2.645731 4.498247 5.139479 5.982728 4.132621 35 H 6.304931 4.871680 5.719024 4.864282 6.452183 36 H 5.961830 5.803173 4.322741 6.375330 6.415581 37 H 6.876244 4.697691 5.948851 5.370243 7.496907 38 H 3.670965 5.579690 5.075818 5.536915 3.128996 39 H 4.553973 7.206635 3.374994 7.310127 4.102666 40 H 4.638233 8.531020 2.164101 9.965679 5.933371 41 H 5.519532 9.390190 2.146743 9.746182 5.203536 42 H 1.080768 6.923097 4.803466 8.248622 3.149764 43 H 7.584811 1.081203 9.808191 2.945844 8.443512 44 H 3.135220 8.478614 5.778378 8.579199 1.081219 45 H 9.135696 2.738505 11.322701 2.164575 9.573082 46 H 7.326439 4.029119 8.748953 2.148171 7.002427 47 H 10.886918 5.076503 13.148641 3.409850 10.947490 48 H 9.442774 5.892876 11.027650 3.411086 8.807825 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810291 6.134500 8.076439 7.512862 8.386325 33 H 5.732464 4.912538 6.826581 6.151847 7.009447 34 H 7.025631 6.429371 8.245573 7.742289 8.564332 35 H 6.188039 4.660895 7.125909 5.841545 6.979938 36 H 7.661236 6.340418 8.715632 7.574472 8.680460 37 H 6.510342 5.573525 7.606830 6.817785 7.743580 38 H 6.875133 5.164622 7.722432 6.240728 7.449146 39 H 8.704189 6.881851 9.575599 7.946619 9.241724 40 H 11.150190 10.190981 12.375738 11.515078 12.545965 41 H 11.133129 9.364070 12.047980 10.426526 11.729430 42 H 9.280005 8.532309 10.409122 9.746210 10.623626 43 H 2.927459 4.311197 4.259348 5.312277 5.292582 44 H 9.751023 8.197577 10.478146 9.043729 10.156646 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324372 3.300740 0.000000 34 H 9.927313 2.577935 1.778456 0.000000 35 H 8.219172 3.061659 4.289988 4.727911 0.000000 36 H 9.955363 2.501114 4.743219 4.519871 1.775655 37 H 9.049409 2.483799 4.906073 4.855775 1.774296 38 H 8.614394 4.033245 2.566966 3.473979 3.487210 39 H 10.381476 4.310810 4.507700 4.621125 3.491355 40 H 13.895623 4.521081 6.125970 4.662370 6.452083 41 H 12.859533 5.809000 6.569864 6.159165 5.525965 42 H 11.906865 4.727131 3.640900 2.544183 6.712119 43 H 6.626591 5.172265 4.590854 5.263725 5.934403 44 H 11.148310 6.857774 4.779966 5.184239 7.047461 45 H 4.583061 6.842589 5.943764 7.048322 6.647944 46 H 4.597579 5.563228 4.414632 5.917254 3.817474 47 H 2.673749 8.957180 7.721318 9.091396 8.142057 48 H 2.673390 8.041712 6.638695 8.268539 6.066413 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822041 0.000000 39 H 3.134740 4.672890 2.394299 0.000000 40 H 4.960373 6.180201 6.006814 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501031 4.303222 42 H 6.195793 7.016217 4.496615 5.224559 4.234957 43 H 6.849168 5.674825 6.556656 8.261317 9.376372 44 H 7.091788 8.242650 3.647721 4.459267 6.724883 45 H 7.970271 6.712432 7.409641 9.223311 11.207304 46 H 5.513750 4.974085 4.243921 5.854394 9.416685 47 H 9.700542 8.515495 8.757874 10.637959 13.290578 48 H 7.821949 7.237274 6.325840 7.910765 11.840358 41 42 43 44 45 41 H 0.000000 42 H 5.989432 0.000000 43 H 10.433081 7.587733 0.000000 44 H 5.408644 4.166922 9.274808 0.000000 45 H 11.589748 9.338250 2.281042 10.236583 0.000000 46 H 8.334829 7.937057 4.777711 7.402019 4.298911 47 H 13.105115 11.247274 4.716001 11.429506 2.459394 48 H 10.352022 10.137773 6.332133 8.997172 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349783363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0807213861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3187 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001175 -0.000001776 -0.000001551 2 9 0.000000774 -0.000001201 0.000000898 3 9 -0.000000782 0.000000859 0.000002711 4 8 -0.000000556 0.000000745 0.000000434 5 7 0.000000463 -0.000000746 0.000002375 6 7 0.000000299 -0.000000074 -0.000001331 7 7 -0.000000255 0.000000149 0.000002726 8 7 0.000000437 -0.000000286 0.000003815 9 7 -0.000000885 0.000001253 -0.000003420 10 6 0.000000014 -0.000000087 0.000000746 11 6 0.000000162 -0.000000030 -0.000000581 12 6 0.000000546 -0.000000655 0.000001190 13 6 -0.000000228 0.000000293 0.000000985 14 6 -0.000000378 0.000000444 -0.000001294 15 6 0.000000495 -0.000000678 -0.000000940 16 6 0.000000260 -0.000000440 0.000001682 17 6 -0.000000866 0.000001101 0.000001474 18 6 0.000000362 -0.000000803 -0.000001915 19 6 0.000000121 -0.000000183 0.000001922 20 6 -0.000001071 0.000001320 0.000002056 21 6 0.000000759 -0.000000983 0.000003147 22 6 0.000001264 -0.000001528 -0.000001968 23 6 -0.000000372 0.000000755 0.000002092 24 6 0.000000249 -0.000000283 -0.000002195 25 6 -0.000000538 0.000000290 0.000003954 26 6 0.000000685 -0.000000761 -0.000002857 27 6 -0.000000430 0.000000631 -0.000002006 28 6 0.000000227 -0.000000473 -0.000002933 29 6 -0.000000816 0.000000975 -0.000002247 30 6 -0.000000351 0.000000519 -0.000002864 31 6 -0.000000386 0.000000974 -0.000003266 32 1 0.000000554 -0.000000734 -0.000000577 33 1 0.000000550 -0.000000779 0.000000909 34 1 0.000000916 -0.000001420 0.000001091 35 1 -0.000000717 0.000001109 -0.000001329 36 1 -0.000000595 0.000000845 -0.000000897 37 1 -0.000000227 0.000000362 -0.000002092 38 1 -0.000000605 0.000000861 0.000001323 39 1 -0.000001147 0.000001606 0.000001382 40 1 0.000000451 -0.000000700 0.000002048 41 1 -0.000001482 0.000002004 0.000002305 42 1 0.000000981 -0.000001517 0.000003180 43 1 0.000001580 -0.000002099 -0.000002260 44 1 -0.000000572 0.000000671 0.000004291 45 1 0.000001075 -0.000001459 -0.000003080 46 1 -0.000000607 0.000000964 -0.000001449 47 1 0.000000619 -0.000000741 -0.000003621 48 1 -0.000001155 0.000001704 -0.000002061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004291 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000055 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -4.37D-11 DEPred=-5.07D-12 R= 8.61D+00 Trust test= 8.61D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.91770647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25278 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2.09264 A78 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00622 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01309 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96805 0.00000 0.00000 0.00005 0.00005 -2.96800 D90 0.17556 0.00000 0.00000 0.00005 0.00005 0.17561 D91 0.18804 0.00000 0.00000 0.00006 0.00006 0.18810 D92 -2.95153 0.00000 0.00000 0.00006 0.00006 -2.95147 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 0.00001 0.00001 0.02237 D103 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.185957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632395 2.627214 2 9 0 -3.562714 -1.019389 1.751030 3 9 0 -6.953514 -0.906452 -1.481375 4 8 0 -0.769921 0.276114 -1.203131 5 7 0 -2.139441 1.986224 0.764305 6 7 0 1.556493 -1.068168 0.257567 7 7 0 -1.855710 2.696806 -0.348956 8 7 0 -3.726992 3.486224 0.631606 9 7 0 8.614116 0.926885 -1.746293 10 6 0 -1.497959 -0.215968 -0.101471 11 6 0 -0.872974 -1.582257 0.305327 12 6 0 -1.382466 0.793790 1.068536 13 6 0 -2.971775 -0.418667 -0.466350 14 6 0 -0.802247 -2.536030 -0.888549 15 6 0 0.489478 -1.405541 0.914392 16 6 0 -3.934363 -0.804111 0.467466 17 6 0 -3.417758 -0.207626 -1.772131 18 6 0 2.656129 -0.963925 1.077844 19 6 0 -5.274466 -0.974710 0.158362 20 6 0 -4.752266 -0.367606 -2.134339 21 6 0 -3.261619 2.458909 1.325453 22 6 0 2.412123 -1.233203 2.402275 23 6 0 -5.660254 -0.748760 -1.156397 24 6 0 3.943306 -0.572075 0.491433 25 6 0 -2.836565 3.584771 -0.383146 26 6 0 5.139765 -0.644760 1.221756 27 6 0 3.983320 -0.109700 -0.833251 28 6 0 6.342739 -0.258778 0.652454 29 6 0 5.180898 0.277440 -1.414427 30 6 0 6.368255 0.205845 -0.671535 31 6 0 7.606028 0.603064 -1.263868 32 1 0 -1.530805 -2.008698 1.069481 33 1 0 -0.332051 1.063922 1.199482 34 1 0 -1.766358 0.383441 2.001116 35 1 0 -0.133948 -2.135076 -1.652020 36 1 0 -1.794048 -2.674806 -1.326889 37 1 0 -0.424300 -3.510987 -0.570035 38 1 0 -0.985776 1.225700 -1.277576 39 1 0 -2.686401 0.084257 -2.517598 40 1 0 -5.988679 -1.270772 0.917964 41 1 0 -5.088648 -0.201826 -3.152051 42 1 0 -3.687815 2.036059 2.224127 43 1 0 3.095439 -1.208828 3.239822 44 1 0 -2.900903 4.328220 -1.165564 45 1 0 5.137314 -1.016755 2.241285 46 1 0 3.057947 -0.056519 -1.396684 47 1 0 7.264292 -0.319345 1.222357 48 1 0 5.204630 0.636879 -2.438243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545428 4.266742 6.301802 0.000000 5 N 4.998354 3.468867 6.048632 2.944633 0.000000 6 N 2.562168 5.332831 8.687363 3.058256 4.821413 7 N 5.869607 4.597163 6.344560 2.787167 1.350844 8 N 7.094668 4.645498 5.845574 4.734484 2.188134 9 N 9.345172 12.817739 15.677449 9.422243 11.093434 10 C 3.815715 2.887985 5.669566 1.409198 2.451676 11 C 2.840249 3.105089 6.373538 2.395748 3.814270 12 C 3.593723 2.916658 6.358416 2.409081 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826798 14 C 3.952747 4.109471 6.391013 2.829870 4.997078 15 C 1.749150 4.155639 7.834980 2.982944 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331040 17 C 6.233385 3.618375 3.615863 2.751147 3.588952 18 C 2.536710 6.255419 9.944755 4.298647 5.639076 19 C 6.554955 2.338522 2.347892 4.869205 4.354615 20 C 7.394585 4.115331 2.358433 4.140121 4.557357 21 C 5.884161 3.517148 5.730098 4.167360 1.340747 22 C 1.712500 6.014026 10.144193 5.040079 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079909 6.604480 25 C 7.016494 5.126430 6.190837 3.986302 2.087577 26 C 4.702662 8.726604 12.394466 6.453872 7.753591 27 C 4.966883 8.027993 10.984954 4.783196 6.665830 28 C 6.077045 9.995169 13.481953 7.370158 8.774960 29 C 6.285575 9.388963 12.192212 5.954569 7.826505 30 C 6.759459 10.295346 13.392631 7.158287 8.809783 31 C 8.183989 11.681727 14.639201 8.382547 10.049914 32 H 2.797386 2.360486 6.093241 3.311205 4.052526 33 H 3.241238 3.883500 7.410340 2.566110 2.075254 34 H 3.293705 2.292895 6.379511 3.357322 2.058593 35 H 4.400837 4.958018 6.931458 2.533732 5.181287 36 H 4.822369 3.916909 5.456283 3.126033 5.120311 37 H 3.893451 4.630880 7.088355 3.855179 5.911134 38 H 5.145000 4.566561 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331851 3.832432 40 H 6.973148 2.577305 2.611601 5.841861 5.044628 41 H 8.347289 5.199720 2.601035 4.762155 5.368726 42 H 5.781126 3.094387 5.749252 4.832971 2.128620 43 H 2.449358 6.825202 11.106871 6.073376 6.613661 44 H 7.958103 6.127106 6.627607 4.578434 3.128764 45 H 4.435177 8.713830 12.651422 6.959234 8.009402 46 H 4.893489 7.393806 10.047831 3.847165 5.987948 47 H 6.780614 10.862486 14.484504 8.413450 9.693073 48 H 7.109492 9.856954 12.293003 6.111539 8.124803 6 7 8 9 10 6 N 0.000000 7 N 5.117228 0.000000 8 N 6.985528 2.255300 0.000000 9 N 7.603008 10.709922 12.826050 0.000000 10 C 3.191368 2.945078 4.383174 10.308521 0.000000 11 C 2.483722 4.438945 5.825923 10.025457 1.556547 12 C 3.572399 2.419652 3.596792 10.386174 1.549796 13 C 4.631535 3.311427 4.126019 11.733782 1.531782 14 C 3.005304 5.365027 6.865315 10.069528 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501208 4.152561 4.298479 12.859293 2.570149 17 C 5.440899 3.591817 4.417930 12.085271 2.544956 18 C 1.375835 5.982759 7.794049 6.859192 4.382542 19 C 6.832318 5.042350 4.745373 14.146960 3.860726 20 C 6.783247 4.579110 4.853209 13.434525 3.840060 21 C 6.065876 2.199277 1.324150 12.361869 3.507360 22 C 2.314976 6.420953 7.943362 7.767967 4.753131 23 C 7.360893 5.196002 4.986938 14.384484 4.326827 24 C 2.449015 6.709726 8.678877 5.391731 5.485044 25 C 6.431120 1.323528 1.353622 11.833875 4.039408 26 C 3.734806 7.910112 9.799627 4.832235 6.781900 27 C 2.828080 6.496560 8.632809 4.832434 5.530933 28 C 4.870237 8.772279 10.743601 3.509834 7.876978 29 C 4.212190 7.516809 9.686747 3.509828 6.824547 30 C 5.063536 8.598985 10.694535 2.592083 7.898115 31 C 6.457914 9.733720 11.846635 1.163544 9.214367 32 H 3.327944 4.925372 5.933729 10.930034 2.141515 33 H 2.999935 2.717629 4.208997 9.419674 2.165626 34 H 4.023490 3.298860 3.917513 11.049554 2.202771 35 H 2.764490 5.292402 7.051520 9.268932 2.819167 36 H 4.039543 5.460254 6.747612 11.021703 2.763187 37 H 3.252050 6.374520 7.830242 10.137615 3.497063 38 H 3.752549 1.945063 4.033511 9.615972 1.929756 39 H 5.199209 3.495493 4.751179 11.358108 2.709280 40 H 7.576727 5.867555 5.275059 15.005652 4.724238 41 H 7.518905 5.168297 5.456361 13.820849 4.711612 42 H 6.403620 3.227065 2.154214 12.974282 3.908388 43 H 3.358867 7.255838 8.682849 7.738114 5.766222 44 H 7.142456 2.102567 2.149697 12.020898 4.873416 45 H 4.093906 8.330803 10.071932 5.636192 7.082134 46 H 2.452416 5.729098 7.918358 5.653346 4.739123 47 H 5.836997 9.733480 11.646445 3.491131 8.862294 48 H 4.845976 7.645706 9.864918 3.491059 7.149304 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892229 3.854951 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827332 4.486851 17 C 3.561091 3.635195 1.395888 3.611520 4.890695 18 C 3.665199 4.404532 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851235 5.829258 20 C 4.740913 4.791952 2.440275 4.675116 6.152069 21 C 4.803884 2.523855 3.402206 5.991638 5.401266 22 C 3.912913 4.504049 6.154579 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183272 6.522172 24 C 4.924596 5.528334 6.982781 5.318058 3.578056 25 C 5.570266 3.465741 4.006584 6.469782 6.135909 26 C 6.154004 6.680748 8.288420 6.583145 4.722121 27 C 5.200805 5.764091 6.971616 5.365798 4.115871 28 C 7.344290 7.807677 9.382828 7.655808 5.970288 29 C 6.562423 7.036297 8.237081 6.632510 5.501386 30 C 7.522430 7.965375 9.363134 7.679914 6.298551 31 C 8.895587 9.288138 10.656917 8.982976 7.708734 32 H 1.094772 2.806411 2.638820 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188151 2.618097 34 H 2.745507 1.088790 2.860909 4.219358 3.077373 35 H 2.164018 4.187897 3.522093 1.090998 2.739955 36 H 2.169371 4.235401 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746291 3.881243 2.131194 3.615209 4.907572 40 H 5.161665 5.049979 3.426969 5.635906 6.479560 41 H 5.624141 5.704419 3.426538 5.380073 7.007166 42 H 4.969641 2.862386 3.711745 6.238529 5.568643 43 H 4.949648 5.364382 7.153402 5.830684 3.498193 44 H 6.419482 4.448489 4.798630 7.183245 6.978317 45 H 6.339660 6.867383 8.570083 6.883491 4.849142 46 H 4.547181 5.149525 6.111810 4.615981 3.709173 47 H 8.285589 8.719470 10.374906 8.627785 6.868243 48 H 7.027731 7.464044 8.476800 6.967889 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440352 4.090209 6.840822 4.147697 4.709710 22 C 6.648721 7.243272 1.373378 8.011593 8.524001 23 C 2.370378 2.387622 8.613963 1.388696 1.387836 24 C 7.881122 7.709851 1.467735 9.232571 9.085673 25 C 4.603367 4.080360 7.279754 5.198601 4.728410 26 C 9.106819 9.076654 2.508191 10.473580 10.449520 27 C 8.053806 7.461035 2.478592 9.350837 8.835713 28 C 10.293223 10.057263 3.777470 11.649727 11.440158 29 C 9.370127 8.619753 3.758572 10.646886 9.980086 30 C 10.414474 9.856385 4.267149 11.731811 11.230967 31 C 11.754075 11.065234 5.695662 13.054471 12.426880 32 H 2.755094 3.857358 4.315326 3.989269 4.830679 33 H 4.123354 4.468658 3.613334 5.446780 5.718560 34 H 2.909057 4.160995 4.714469 4.188931 5.155745 35 H 4.550478 3.809580 4.075326 5.572150 4.968445 36 H 3.361571 2.986913 5.339844 4.148446 3.837474 37 H 4.552377 4.617144 4.323433 5.521538 5.573077 38 H 3.982395 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348612 4.590983 7.110520 3.981152 5.089880 43 H 7.567554 8.279119 2.219712 8.922193 9.548599 44 H 5.484127 4.605319 7.995016 5.958829 5.139732 45 H 9.245917 9.484274 2.740924 10.618169 10.833803 46 H 7.275050 6.488340 2.666108 8.525864 7.851136 47 H 11.234533 11.094397 4.655269 12.600875 12.476675 48 H 9.697463 8.689216 4.628207 10.915632 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711917 8.835276 0.000000 24 C 7.860878 2.536322 9.745507 0.000000 25 C 2.089868 7.649847 5.229782 8.000681 0.000000 26 C 8.956940 3.029838 11.059242 1.403628 9.169868 27 C 7.984166 3.768229 9.670126 1.403630 7.769333 28 C 10.004122 4.411476 12.148410 2.425153 10.005247 29 C 9.140123 4.951300 10.892669 2.426028 8.733939 30 C 10.089535 5.212499 12.076066 2.799648 9.809639 31 C 11.324950 6.617335 13.335412 4.228187 10.895594 32 H 4.797994 4.233723 4.857399 5.688929 5.924696 33 H 3.247187 3.775445 6.101289 4.632116 3.889984 34 H 2.645731 4.498241 5.139474 5.982676 4.132621 35 H 6.304948 4.871669 5.719053 4.864294 6.452195 36 H 5.961855 5.803168 4.322762 6.375343 6.415590 37 H 6.876257 4.697683 5.948860 5.370278 7.496915 38 H 3.670970 5.579715 5.075817 5.536898 3.128999 39 H 4.553997 7.206650 3.374994 7.310133 4.102686 40 H 4.638257 8.531006 2.164101 9.965662 5.933381 41 H 5.519564 9.390199 2.146743 9.746191 5.203559 42 H 1.080768 6.923081 4.803506 8.248551 3.149763 43 H 7.584807 1.081203 9.808189 2.945841 8.443528 44 H 3.135220 8.478629 5.778393 8.579145 1.081218 45 H 9.135703 2.738509 11.322700 2.164574 9.573110 46 H 7.326276 4.029114 8.748941 2.148172 7.002251 47 H 10.886879 5.076503 13.148641 3.409850 10.947469 48 H 9.442593 5.892870 11.027639 3.411086 8.807627 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732439 4.912415 6.826537 6.151722 7.009358 34 H 7.025606 6.429279 8.245532 7.742193 8.564259 35 H 6.188027 4.660947 7.125908 5.841598 6.979964 36 H 7.661230 6.340460 8.715635 7.574516 8.680485 37 H 6.510345 5.573612 7.606849 6.817875 7.743638 38 H 6.875139 5.164556 7.722424 6.240657 7.449105 39 H 8.704201 6.881848 9.575608 7.946616 9.241727 40 H 11.150177 10.190957 12.375723 11.515054 12.545944 41 H 11.133140 9.364076 12.047992 10.426534 11.729440 42 H 9.279962 8.532183 10.409056 9.746071 10.623515 43 H 2.927462 4.311188 4.259346 5.312266 5.292574 44 H 9.751008 8.197444 10.478104 9.043576 10.156541 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324276 3.300743 0.000000 34 H 9.927234 2.577937 1.778457 0.000000 35 H 8.219203 3.061658 4.289976 4.727906 0.000000 36 H 9.955392 2.501117 4.743213 4.519874 1.775655 37 H 9.049474 2.483796 4.906067 4.855771 1.774296 38 H 8.614346 4.033244 2.566971 3.473979 3.487210 39 H 10.381478 4.310800 4.507703 4.621122 3.491372 40 H 13.895600 4.521076 6.125969 4.662364 6.452109 41 H 12.859544 5.808990 6.569868 6.159162 5.525993 42 H 11.906740 4.727150 3.640893 2.544184 6.712142 43 H 6.626582 5.172263 4.590868 5.263724 5.934391 44 H 11.148185 6.857778 4.779967 5.184239 7.047472 45 H 4.583062 6.842579 5.943781 7.048328 6.647907 46 H 4.597578 5.563238 4.414471 5.917139 3.817563 47 H 2.673750 8.957177 7.721294 9.091370 8.142043 48 H 2.673390 8.041722 6.638542 8.268423 6.066489 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822041 0.000000 39 H 3.134726 4.672888 2.394300 0.000000 40 H 4.960404 6.180212 6.006813 4.954214 0.000000 41 H 4.505689 6.274831 4.731283 2.501033 4.303223 42 H 6.195830 7.016237 4.496622 5.224588 4.234993 43 H 6.849163 5.674814 6.556686 8.261334 9.376357 44 H 7.091792 8.242656 3.647723 4.459286 6.724891 45 H 7.970244 6.712396 7.409671 9.223325 11.207294 46 H 5.513815 4.974208 4.243816 5.854383 9.416658 47 H 9.700535 8.515497 8.757880 10.637972 13.290565 48 H 7.822011 7.237392 6.325740 7.910756 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989470 0.000000 43 H 10.433091 7.587718 0.000000 44 H 5.408666 4.166922 9.274829 0.000000 45 H 11.589758 9.338248 2.281057 10.236617 0.000000 46 H 8.334833 7.936905 4.777700 7.401841 4.298912 47 H 13.105128 11.247227 4.716002 11.429489 2.459396 48 H 10.352029 10.137602 6.332120 8.996964 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355370516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812801910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2406 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3344 2939. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001399 -0.000001697 -0.000001144 2 9 0.000000971 -0.000001221 0.000001163 3 9 -0.000000517 0.000000913 0.000002744 4 8 -0.000000641 0.000000815 0.000000827 5 7 0.000000385 -0.000000324 0.000002246 6 7 -0.000000047 -0.000000314 -0.000001469 7 7 -0.000000197 0.000000257 0.000002679 8 7 0.000000099 -0.000000676 0.000004332 9 7 -0.000000752 0.000001249 -0.000003446 10 6 -0.000000049 0.000000269 0.000000305 11 6 0.000000256 -0.000000566 -0.000000550 12 6 0.000000358 -0.000000865 0.000001214 13 6 -0.000000139 0.000000197 0.000001488 14 6 -0.000000379 0.000000782 -0.000001237 15 6 0.000000414 -0.000000503 -0.000001538 16 6 0.000000293 -0.000000288 0.000001029 17 6 -0.000000849 0.000001136 0.000001476 18 6 0.000000836 -0.000000500 -0.000001782 19 6 0.000000022 -0.000000187 0.000001801 20 6 -0.000000839 0.000001373 0.000002011 21 6 0.000000270 -0.000000780 0.000003302 22 6 0.000001077 -0.000001612 -0.000002034 23 6 -0.000000806 0.000000570 0.000002336 24 6 0.000000146 -0.000000319 -0.000002246 25 6 0.000000209 0.000000048 0.000003533 26 6 0.000000349 -0.000000777 -0.000002831 27 6 -0.000000342 0.000000468 -0.000001654 28 6 0.000000487 -0.000000271 -0.000003295 29 6 -0.000000676 0.000001033 -0.000002372 30 6 -0.000000346 0.000000446 -0.000002701 31 6 -0.000000577 0.000000937 -0.000003218 32 1 0.000000493 -0.000000760 -0.000000592 33 1 0.000000598 -0.000000866 0.000000851 34 1 0.000001016 -0.000001270 0.000001184 35 1 -0.000000787 0.000001026 -0.000001318 36 1 -0.000000596 0.000000836 -0.000000904 37 1 -0.000000195 0.000000329 -0.000002093 38 1 -0.000000605 0.000000750 0.000001281 39 1 -0.000001226 0.000001632 0.000001307 40 1 0.000000466 -0.000000690 0.000001991 41 1 -0.000001463 0.000002007 0.000002327 42 1 0.000001116 -0.000001624 0.000003112 43 1 0.000001498 -0.000002169 -0.000002201 44 1 -0.000000623 0.000000755 0.000004262 45 1 0.000001113 -0.000001403 -0.000003103 46 1 -0.000000694 0.000000940 -0.000001462 47 1 0.000000580 -0.000000720 -0.000003652 48 1 -0.000001109 0.000001636 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004332 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000069 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 5.41D-11 DEPred=-3.19D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.73428132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51793 0.48207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.221453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632360 2.627219 2 9 0 -3.562719 -1.019405 1.751022 3 9 0 -6.953502 -0.906465 -1.481403 4 8 0 -0.769918 0.276141 -1.203112 5 7 0 -2.139464 1.986224 0.764329 6 7 0 1.556499 -1.068162 0.257566 7 7 0 -1.855728 2.696820 -0.348922 8 7 0 -3.727035 3.486202 0.631622 9 7 0 8.614134 0.926824 -1.746317 10 6 0 -1.497961 -0.215955 -0.101461 11 6 0 -0.872968 -1.582244 0.305328 12 6 0 -1.382481 0.793794 1.068556 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802239 -2.536008 -0.888554 15 6 0 0.489483 -1.405525 0.914393 16 6 0 -3.934364 -0.804119 0.467457 17 6 0 -3.417750 -0.207611 -1.772132 18 6 0 2.656135 -0.963911 1.077844 19 6 0 -5.274463 -0.974725 0.158343 20 6 0 -4.752255 -0.367596 -2.134348 21 6 0 -3.261657 2.458888 1.325466 22 6 0 2.412125 -1.233174 2.402278 23 6 0 -5.660245 -0.748766 -1.156415 24 6 0 3.943313 -0.572075 0.491429 25 6 0 -2.836595 3.584771 -0.383118 26 6 0 5.139768 -0.644731 1.221762 27 6 0 3.983335 -0.109743 -0.833269 28 6 0 6.342745 -0.258764 0.652455 29 6 0 5.180915 0.277382 -1.414451 30 6 0 6.368268 0.205815 -0.671549 31 6 0 7.606043 0.603018 -1.263888 32 1 0 -1.530798 -2.008693 1.069480 33 1 0 -0.332068 1.063934 1.199507 34 1 0 -1.766373 0.383437 2.001131 35 1 0 -0.133944 -2.135045 -1.652025 36 1 0 -1.794039 -2.674789 -1.326892 37 1 0 -0.424282 -3.510965 -0.570048 38 1 0 -0.985779 1.225726 -1.277550 39 1 0 -2.686391 0.084284 -2.517593 40 1 0 -5.988679 -1.270799 0.917939 41 1 0 -5.088632 -0.201809 -3.152061 42 1 0 -3.687858 2.036022 2.224130 43 1 0 3.095440 -1.208794 3.239826 44 1 0 -2.900934 4.328226 -1.165529 45 1 0 5.137313 -1.016691 2.241305 46 1 0 3.057965 -0.056583 -1.396709 47 1 0 7.264294 -0.319309 1.222366 48 1 0 5.204652 0.636787 -2.438278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545412 4.266741 6.301802 0.000000 5 N 4.998336 3.468865 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058259 4.821434 7 N 5.869586 4.597163 6.344562 2.787169 1.350844 8 N 7.094652 4.645487 5.845553 4.734478 2.188133 9 N 9.345174 12.817759 15.677450 9.422255 11.093491 10 C 3.815704 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593706 2.916658 6.358416 2.409081 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109465 6.391003 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751147 3.588949 18 C 2.536710 6.255429 9.944756 4.298643 5.639092 19 C 6.554958 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557354 21 C 5.884147 3.517137 5.730081 4.167355 1.340747 22 C 1.712500 6.014034 10.144195 5.040066 5.810711 23 C 7.506175 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624120 11.079010 5.079910 6.604510 25 C 7.016475 5.126426 6.190828 3.986298 2.087577 26 C 4.702662 8.726614 12.394466 6.453868 7.753605 27 C 4.966884 8.028012 10.984956 4.783211 6.665888 28 C 6.077045 9.995181 13.481953 7.370158 8.774985 29 C 6.285577 9.388984 12.192213 5.954585 7.826569 30 C 6.759460 10.295364 13.392631 7.158296 8.809830 31 C 8.183991 11.681746 14.639201 8.382558 10.049967 32 H 2.797389 2.360486 6.093244 3.311205 4.052525 33 H 3.241216 3.883500 7.410339 2.566107 2.075254 34 H 3.293692 2.292897 6.379514 3.357321 2.058593 35 H 4.400847 4.958011 6.931442 2.533733 5.181287 36 H 4.822376 3.916897 5.456271 3.126041 5.120310 37 H 3.893468 4.630877 7.088349 3.855179 5.911134 38 H 5.144981 4.566561 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368723 42 H 5.781115 3.094370 5.749229 4.832964 2.128620 43 H 2.449356 6.825210 11.106873 6.073361 6.613656 44 H 7.958082 6.127102 6.627599 4.578432 3.128764 45 H 4.435177 8.713837 12.651423 6.959224 8.009397 46 H 4.893490 7.393828 10.047833 3.847191 5.988023 47 H 6.780615 10.862497 14.484504 8.413446 9.693088 48 H 7.109494 9.856978 12.293004 6.111562 8.124882 6 7 8 9 10 6 N 0.000000 7 N 5.117247 0.000000 8 N 6.985548 2.255300 0.000000 9 N 7.603008 10.709977 12.826124 0.000000 10 C 3.191376 2.945079 4.383167 10.308538 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572420 2.419651 3.596792 10.386217 1.549796 13 C 4.631539 3.311429 4.126004 11.733792 1.531782 14 C 3.005297 5.365029 6.865304 10.069510 2.546801 15 C 1.297597 4.891340 6.464362 8.861670 2.529222 16 C 5.501213 4.152562 4.298464 12.859306 2.570149 17 C 5.440898 3.591818 4.417911 12.085274 2.544956 18 C 1.375836 5.982769 7.794067 6.859192 4.382546 19 C 6.832322 5.042352 4.745355 14.146970 3.860726 20 C 6.783246 4.579111 4.853188 13.434524 3.840059 21 C 6.065898 2.199277 1.324150 12.361937 3.507353 22 C 2.314976 6.420944 7.943364 7.767969 4.753127 23 C 7.360894 5.196004 4.986916 14.384488 4.326827 24 C 2.449015 6.709750 8.678912 5.391732 5.485052 25 C 6.431138 1.323528 1.353623 11.833943 4.039405 26 C 3.734808 7.910119 9.799647 4.832235 6.781903 27 C 2.828078 6.496618 8.632875 4.832435 5.530952 28 C 4.870238 8.772297 10.743635 3.509834 7.876985 29 C 4.212188 7.516874 9.686822 3.509829 6.824567 30 C 5.063535 8.599029 10.694594 2.592083 7.898129 31 C 6.457914 9.733771 11.846703 1.163544 9.214382 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999962 2.717626 4.209000 9.419725 2.165626 34 H 4.023510 3.298860 3.917513 11.049596 2.202773 35 H 2.764485 5.292403 7.051508 9.268916 2.819166 36 H 4.039538 5.460258 6.747597 11.021688 2.763188 37 H 3.252034 6.374522 7.830232 10.137581 3.497063 38 H 3.752557 1.945065 4.033507 9.615998 1.929756 39 H 5.199207 3.495494 4.751162 11.358107 2.709281 40 H 7.576731 5.867556 5.275043 15.005664 4.724238 41 H 7.518902 5.168298 5.456339 13.820844 4.711611 42 H 6.403640 3.227065 2.154215 12.974351 3.908379 43 H 3.358867 7.255825 8.682850 7.738118 5.766217 44 H 7.142473 2.102567 2.149697 12.020967 4.873414 45 H 4.093910 8.330790 10.071931 5.636192 7.082131 46 H 2.452411 5.729177 7.918440 5.653347 4.739149 47 H 5.836998 9.733488 11.646468 3.491131 8.862297 48 H 4.845973 7.645791 9.865014 3.491060 7.149329 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486854 17 C 3.561091 3.635194 1.395888 3.611516 4.890693 18 C 3.665200 4.404546 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740913 4.791951 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402193 5.991628 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074387 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528359 6.982785 5.318050 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154006 6.680760 8.288422 6.583146 4.722123 27 C 5.200803 5.764138 6.971627 5.365775 4.115869 28 C 7.344292 7.807697 9.382832 7.655804 5.970289 29 C 6.562420 7.036346 8.237093 6.632485 5.501384 30 C 7.522429 7.965411 9.363142 7.679899 6.298551 31 C 8.895586 9.288178 10.656927 8.982960 7.708735 32 H 1.094772 2.806409 2.638823 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188155 2.618103 34 H 2.745509 1.088790 2.860911 4.219360 3.077380 35 H 2.164018 4.187899 3.522083 1.090998 2.739956 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615208 4.907568 40 H 5.161665 5.049980 3.426969 5.635897 6.479563 41 H 5.624141 5.704418 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711728 6.238514 5.568647 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339664 6.867380 8.570082 6.883503 4.849146 46 H 4.547177 5.149586 6.111825 4.615945 3.709170 47 H 8.285591 8.719482 10.374908 8.627786 6.868245 48 H 7.027727 7.464104 8.476815 6.967856 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751772 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090194 6.840843 4.147681 4.709693 22 C 6.648725 7.243267 1.373378 8.011597 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881130 7.709850 1.467735 9.232577 9.085671 25 C 4.603360 4.080350 7.279767 5.198594 4.728400 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053819 7.461039 2.478592 9.350846 8.835713 28 C 10.293231 10.057261 3.777471 11.649733 11.440155 29 C 9.370141 8.619756 3.758572 10.646896 9.980086 30 C 10.414486 9.856386 4.267150 11.731819 11.230966 31 C 11.754088 11.065236 5.695662 13.054481 12.426879 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613352 5.446781 5.718559 34 H 2.909060 4.160997 4.714486 4.188934 5.155747 35 H 4.550467 3.809568 4.075326 5.572137 4.968430 36 H 3.361560 2.986912 5.339842 4.148433 3.837468 37 H 4.552373 4.617142 4.323425 5.521533 5.573073 38 H 3.982395 2.865928 4.858594 5.029571 4.178410 39 H 3.355178 1.084343 6.524451 3.870433 2.149155 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590964 7.110543 3.981129 5.089858 43 H 7.567558 8.279114 2.219712 8.922197 9.548595 44 H 5.484121 4.605310 7.995027 5.958823 5.139722 45 H 9.245920 9.484270 2.740925 10.618172 10.833799 46 H 7.275066 6.488346 2.666107 8.525875 7.851138 47 H 11.234539 11.094393 4.655269 12.600879 12.476671 48 H 9.697480 8.689222 4.628206 10.915644 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711900 8.835277 0.000000 24 C 7.860912 2.536322 9.745509 0.000000 25 C 2.089868 7.649842 5.229774 8.000710 0.000000 26 C 8.956961 3.029838 11.059243 1.403628 9.169880 27 C 7.984228 3.768230 9.670130 1.403630 7.769396 28 C 10.004155 4.411477 12.148411 2.425153 10.005272 29 C 9.140194 4.951302 10.892673 2.426029 8.734011 30 C 10.089591 5.212500 12.076069 2.799649 9.809691 31 C 11.325013 6.617337 13.335415 4.228188 10.895656 32 H 4.797987 4.233725 4.857403 5.688929 5.924693 33 H 3.247191 3.775442 6.101288 4.632147 3.889984 34 H 2.645731 4.498244 5.139477 5.982702 4.132621 35 H 6.304938 4.871674 5.719038 4.864288 6.452188 36 H 5.961840 5.803170 4.322751 6.375337 6.415584 37 H 6.876249 4.697687 5.948855 5.370261 7.496910 38 H 3.670967 5.579702 5.075818 5.536906 3.128997 39 H 4.553984 7.206642 3.374994 7.310130 4.102676 40 H 4.638242 8.531013 2.164101 9.965671 5.933375 41 H 5.519546 9.390194 2.146743 9.746186 5.203547 42 H 1.080768 6.923090 4.803482 8.248588 3.149764 43 H 7.584810 1.081203 9.808190 2.945842 8.443520 44 H 3.135220 8.478621 5.778385 8.579172 1.081218 45 H 9.135705 2.738508 11.322701 2.164574 9.573100 46 H 7.326353 4.029116 8.748946 2.148171 7.002333 47 H 10.886903 5.076503 13.148641 3.409850 10.947483 48 H 9.442680 5.892872 11.027644 3.411086 8.807721 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076437 7.512865 8.386326 33 H 5.732454 4.912474 6.826561 6.151783 7.009402 34 H 7.025620 6.429323 8.245553 7.742239 8.564295 35 H 6.188032 4.660923 7.125908 5.841573 6.979951 36 H 7.661232 6.340440 8.715633 7.574495 8.680473 37 H 6.510342 5.573571 7.606838 6.817832 7.743610 38 H 6.875137 5.164587 7.722429 6.240691 7.449125 39 H 8.704195 6.881848 9.575603 7.946617 9.241725 40 H 11.150184 10.190969 12.375731 11.515066 12.545955 41 H 11.133134 9.364072 12.047986 10.426529 11.729434 42 H 9.279987 8.532245 10.409092 9.746139 10.623572 43 H 2.927461 4.311192 4.259347 5.312271 5.292577 44 H 9.751018 8.197507 10.478128 9.043650 10.156593 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324324 3.300742 0.000000 34 H 9.927273 2.577936 1.778457 0.000000 35 H 8.219188 3.061658 4.289982 4.727909 0.000000 36 H 9.955378 2.501116 4.743216 4.519873 1.775655 37 H 9.049442 2.483797 4.906070 4.855773 1.774296 38 H 8.614370 4.033244 2.566968 3.473979 3.487210 39 H 10.381477 4.310805 4.507702 4.621124 3.491362 40 H 13.895612 4.521079 6.125969 4.662367 6.452096 41 H 12.859538 5.808994 6.569866 6.159164 5.525978 42 H 11.906804 4.727139 3.640897 2.544184 6.712129 43 H 6.626586 5.172264 4.590861 5.263724 5.934397 44 H 11.148248 6.857776 4.779966 5.184239 7.047466 45 H 4.583062 6.842583 5.943776 7.048328 6.647923 46 H 4.597579 5.563234 4.414547 5.917193 3.817522 47 H 2.673750 8.957178 7.721309 9.091385 8.142049 48 H 2.673390 8.041718 6.638615 8.268479 6.066454 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134732 4.672888 2.394300 0.000000 40 H 4.960388 6.180207 6.006814 4.954214 0.000000 41 H 4.505686 6.274827 4.731283 2.501032 4.303223 42 H 6.195809 7.016226 4.496618 5.224572 4.234971 43 H 6.849166 5.674820 6.556670 8.261325 9.376365 44 H 7.091789 8.242653 3.647722 4.459277 6.724886 45 H 7.970255 6.712410 7.409658 9.223318 11.207299 46 H 5.513785 4.974150 4.243865 5.854387 9.416671 47 H 9.700537 8.515494 8.757878 10.637966 13.290572 48 H 7.821982 7.237336 6.325787 7.910759 11.840344 41 42 43 44 45 41 H 0.000000 42 H 5.989448 0.000000 43 H 10.433085 7.587727 0.000000 44 H 5.408655 4.166922 9.274818 0.000000 45 H 11.589753 9.338254 2.281051 10.236604 0.000000 46 H 8.334830 7.936977 4.777704 7.401924 4.298911 47 H 13.105121 11.247256 4.716002 11.429501 2.459395 48 H 10.352025 10.137684 6.332126 8.997063 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353393114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810823944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1519 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2447 949. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001299 -0.000001752 -0.000001393 2 9 0.000000852 -0.000001206 0.000000994 3 9 -0.000000708 0.000000879 0.000002712 4 8 -0.000000576 0.000000807 0.000000612 5 7 0.000000358 -0.000000509 0.000002308 6 7 0.000000148 -0.000000153 -0.000001422 7 7 -0.000000227 0.000000146 0.000002743 8 7 0.000000261 -0.000000440 0.000004108 9 7 -0.000000837 0.000001262 -0.000003428 10 6 -0.000000072 0.000000053 0.000000555 11 6 0.000000166 -0.000000236 -0.000000578 12 6 0.000000461 -0.000000723 0.000001195 13 6 -0.000000248 0.000000238 0.000001195 14 6 -0.000000384 0.000000570 -0.000001269 15 6 0.000000453 -0.000000617 -0.000001163 16 6 0.000000285 -0.000000367 0.000001337 17 6 -0.000000790 0.000001110 0.000001560 18 6 0.000000529 -0.000000702 -0.000001831 19 6 0.000000125 -0.000000179 0.000001897 20 6 -0.000000985 0.000001344 0.000002012 21 6 0.000000637 -0.000000977 0.000003222 22 6 0.000001165 -0.000001569 -0.000001961 23 6 -0.000000529 0.000000673 0.000002232 24 6 0.000000222 -0.000000298 -0.000002225 25 6 -0.000000190 0.000000189 0.000003705 26 6 0.000000609 -0.000000767 -0.000002835 27 6 -0.000000367 0.000000592 -0.000001921 28 6 0.000000343 -0.000000367 -0.000003166 29 6 -0.000000672 0.000001004 -0.000002252 30 6 -0.000000342 0.000000493 -0.000002813 31 6 -0.000000565 0.000000917 -0.000003195 32 1 0.000000543 -0.000000744 -0.000000587 33 1 0.000000569 -0.000000818 0.000000888 34 1 0.000000963 -0.000001357 0.000001129 35 1 -0.000000742 0.000001075 -0.000001330 36 1 -0.000000584 0.000000842 -0.000000893 37 1 -0.000000212 0.000000352 -0.000002094 38 1 -0.000000600 0.000000797 0.000001295 39 1 -0.000001192 0.000001614 0.000001347 40 1 0.000000453 -0.000000693 0.000002018 41 1 -0.000001481 0.000002006 0.000002301 42 1 0.000001045 -0.000001534 0.000003126 43 1 0.000001545 -0.000002126 -0.000002235 44 1 -0.000000599 0.000000722 0.000004270 45 1 0.000001086 -0.000001442 -0.000003081 46 1 -0.000000656 0.000000955 -0.000001453 47 1 0.000000587 -0.000000738 -0.000003635 48 1 -0.000001146 0.000001673 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004270 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000020 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -4.68D-11 DEPred=-2.22D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-8.68144837D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00294 D86 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D87 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13054 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -2.96802 0.00000 0.00000 0.00002 0.00002 -2.96800 D90 0.17559 0.00000 0.00000 0.00002 0.00002 0.17561 D91 0.18808 0.00000 0.00000 0.00003 0.00003 0.18810 D92 -2.95149 0.00000 0.00000 0.00003 0.00003 -2.95147 D93 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D102 0.02237 0.00000 0.00000 0.00000 0.00000 0.02237 D103 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.814108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632387 2.627216 2 9 0 -3.562714 -1.019388 1.751030 3 9 0 -6.953511 -0.906456 -1.481379 4 8 0 -0.769920 0.276119 -1.203128 5 7 0 -2.139445 1.986224 0.764308 6 7 0 1.556494 -1.068167 0.257567 7 7 0 -1.855713 2.696809 -0.348951 8 7 0 -3.727001 3.486219 0.631606 9 7 0 8.614119 0.926875 -1.746296 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872973 -1.582254 0.305328 12 6 0 -1.382468 0.793792 1.068539 13 6 0 -2.971775 -0.418665 -0.466350 14 6 0 -0.802246 -2.536026 -0.888549 15 6 0 0.489479 -1.405538 0.914392 16 6 0 -3.934363 -0.804110 0.467465 17 6 0 -3.417756 -0.207625 -1.772131 18 6 0 2.656130 -0.963922 1.077845 19 6 0 -5.274465 -0.974711 0.158359 20 6 0 -4.752264 -0.367606 -2.134340 21 6 0 -3.261627 2.458904 1.325453 22 6 0 2.412123 -1.233197 2.402276 23 6 0 -5.660252 -0.748762 -1.156399 24 6 0 3.943307 -0.572075 0.491432 25 6 0 -2.836571 3.584770 -0.383143 26 6 0 5.139766 -0.644761 1.221755 27 6 0 3.983322 -0.109702 -0.833252 28 6 0 6.342741 -0.258782 0.652452 29 6 0 5.180901 0.277435 -1.414429 30 6 0 6.368257 0.205840 -0.671537 31 6 0 7.606030 0.603057 -1.263871 32 1 0 -1.530804 -2.008696 1.069482 33 1 0 -0.332053 1.063925 1.199484 34 1 0 -1.766359 0.383442 2.001119 35 1 0 -0.133948 -2.135071 -1.652020 36 1 0 -1.794047 -2.674803 -1.326889 37 1 0 -0.424297 -3.510983 -0.570036 38 1 0 -0.985777 1.225704 -1.277572 39 1 0 -2.686399 0.084259 -2.517598 40 1 0 -5.988679 -1.270775 0.917961 41 1 0 -5.088644 -0.201826 -3.152053 42 1 0 -3.687824 2.036051 2.224125 43 1 0 3.095439 -1.208820 3.239824 44 1 0 -2.900910 4.328219 -1.165560 45 1 0 5.137316 -1.016755 2.241285 46 1 0 3.057949 -0.056520 -1.396685 47 1 0 7.264294 -0.319349 1.222356 48 1 0 5.204632 0.636874 -2.438245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545425 4.266742 6.301802 0.000000 5 N 4.998351 3.468864 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687363 3.058257 4.821417 7 N 5.869603 4.597161 6.344561 2.787168 1.350844 8 N 7.094664 4.645491 5.845568 4.734482 2.188133 9 N 9.345172 12.817742 15.677449 9.422245 11.093444 10 C 3.815713 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593719 2.916657 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826798 14 C 3.952749 4.109471 6.391010 2.829870 4.997078 15 C 1.749150 4.155640 7.834980 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255420 9.944755 4.298646 5.639079 19 C 6.554955 2.338522 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557357 21 C 5.884158 3.517141 5.730093 4.167358 1.340747 22 C 1.712500 6.014027 10.144193 5.040076 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624109 11.079009 5.079909 6.604486 25 C 7.016490 5.126426 6.190834 3.986300 2.087577 26 C 4.702662 8.726606 12.394466 6.453873 7.753596 27 C 4.966883 8.027995 10.984954 4.783197 6.665837 28 C 6.077045 9.995171 13.481953 7.370159 8.774967 29 C 6.285575 9.388966 12.192212 5.954571 7.826513 30 C 6.759459 10.295349 13.392631 7.158289 8.809791 31 C 8.183990 11.681730 14.639201 8.382549 10.049923 32 H 2.797387 2.360487 6.093241 3.311205 4.052526 33 H 3.241235 3.883499 7.410340 2.566108 2.075254 34 H 3.293702 2.292896 6.379513 3.357321 2.058593 35 H 4.400839 4.958018 6.931455 2.533732 5.181287 36 H 4.822371 3.916908 5.456280 3.126034 5.120311 37 H 3.893455 4.630881 7.088353 3.855179 5.911134 38 H 5.144996 4.566560 6.340465 0.976652 2.465485 39 H 6.427119 4.495236 4.501501 2.331852 3.832433 40 H 6.973149 2.577306 2.611601 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368727 42 H 5.781123 3.094378 5.749245 4.832968 2.128620 43 H 2.449357 6.825203 11.106871 6.073373 6.613660 44 H 7.958099 6.127103 6.627605 4.578433 3.128764 45 H 4.435178 8.713833 12.651423 6.959234 8.009406 46 H 4.893489 7.393808 10.047831 3.847167 5.987954 47 H 6.780615 10.862489 14.484504 8.413450 9.693079 48 H 7.109492 9.856957 12.293003 6.111541 8.124812 6 7 8 9 10 6 N 0.000000 7 N 5.117232 0.000000 8 N 6.985532 2.255300 0.000000 9 N 7.603008 10.709931 12.826064 0.000000 10 C 3.191369 2.945078 4.383172 10.308524 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572403 2.419651 3.596792 10.386181 1.549796 13 C 4.631536 3.311428 4.126014 11.733783 1.531782 14 C 3.005303 5.365027 6.865311 10.069526 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529223 16 C 5.501209 4.152560 4.298472 12.859295 2.570149 17 C 5.440898 3.591818 4.417925 12.085271 2.544956 18 C 1.375835 5.982761 7.794053 6.859192 4.382543 19 C 6.832319 5.042350 4.745366 14.146962 3.860726 20 C 6.783246 4.579111 4.853204 13.434525 3.840060 21 C 6.065880 2.199277 1.324150 12.361881 3.507357 22 C 2.314976 6.420951 7.943362 7.767967 4.753130 23 C 7.360893 5.196003 4.986931 14.384485 4.326827 24 C 2.449016 6.709730 8.678884 5.391731 5.485046 25 C 6.431123 1.323528 1.353623 11.833887 4.039407 26 C 3.734806 7.910116 9.799635 4.832235 6.781902 27 C 2.828080 6.496567 8.632817 4.832434 5.530935 28 C 4.870237 8.772284 10.743611 3.509834 7.876980 29 C 4.212190 7.516817 9.686757 3.509829 6.824549 30 C 5.063536 8.598992 10.694545 2.592083 7.898117 31 C 6.457914 9.733728 11.846648 1.163544 9.214369 32 H 3.327944 4.925372 5.933726 10.930034 2.141515 33 H 2.999939 2.717627 4.208998 9.419682 2.165626 34 H 4.023493 3.298860 3.917513 11.049559 2.202772 35 H 2.764489 5.292403 7.051516 9.268930 2.819167 36 H 4.039542 5.460254 6.747607 11.021702 2.763187 37 H 3.252047 6.374520 7.830238 10.137610 3.497063 38 H 3.752551 1.945064 4.033509 9.615976 1.929756 39 H 5.199208 3.495495 4.751175 11.358108 2.709280 40 H 7.576728 5.867554 5.275052 15.005654 4.724238 41 H 7.518904 5.168299 5.456356 13.820848 4.711611 42 H 6.403623 3.227065 2.154214 12.974294 3.908384 43 H 3.358867 7.255835 8.682850 7.738114 5.766221 44 H 7.142459 2.102567 2.149697 12.020910 4.873415 45 H 4.093906 8.330806 10.071939 5.636192 7.082135 46 H 2.452416 5.729105 7.918365 5.653346 4.739125 47 H 5.836997 9.733486 11.646455 3.491131 8.862296 48 H 4.845976 7.645715 9.864929 3.491059 7.149307 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060772 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740912 4.791952 2.440275 4.675113 6.152068 21 C 4.803882 2.523855 3.402202 5.991635 5.401266 22 C 3.912913 4.504049 6.154578 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183269 6.522172 24 C 4.924596 5.528338 6.982781 5.318057 3.578056 25 C 5.570265 3.465741 4.006581 6.469780 6.135908 26 C 6.154004 6.680752 8.288421 6.583144 4.722121 27 C 5.200805 5.764097 6.971617 5.365796 4.115871 28 C 7.344291 7.807682 9.382829 7.655807 5.970288 29 C 6.562423 7.036303 8.237082 6.632508 5.501386 30 C 7.522430 7.965380 9.363135 7.679911 6.298551 31 C 8.895587 9.288144 10.656919 8.982974 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618098 34 H 2.745507 1.088790 2.860910 4.219359 3.077373 35 H 2.164018 4.187897 3.522091 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615207 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624140 5.704419 3.426537 5.380070 7.007165 42 H 4.969638 2.862386 3.711739 6.238524 5.568643 43 H 4.949647 5.364380 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798628 7.183244 6.978317 45 H 6.339660 6.867386 8.570084 6.883490 4.849143 46 H 4.547181 5.149530 6.111811 4.615979 3.709173 47 H 8.285589 8.719474 10.374907 8.627783 6.868243 48 H 7.027731 7.464050 8.476801 6.967886 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440346 4.090205 6.840826 4.147691 4.709706 22 C 6.648722 7.243270 1.373378 8.011593 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881123 7.709851 1.467735 9.232572 9.085672 25 C 4.603363 4.080358 7.279756 5.198598 4.728408 26 C 9.106820 9.076654 2.508191 10.473581 10.449519 27 C 8.053807 7.461035 2.478592 9.350838 8.835712 28 C 10.293225 10.057263 3.777470 11.649728 11.440157 29 C 9.370128 8.619753 3.758572 10.646887 9.980085 30 C 10.414476 9.856385 4.267149 11.731812 11.230967 31 C 11.754077 11.065234 5.695662 13.054473 12.426880 32 H 2.755095 3.857358 4.315326 3.989269 4.830678 33 H 4.123354 4.468658 3.613337 5.446780 5.718560 34 H 2.909058 4.160996 4.714471 4.188933 5.155747 35 H 4.550476 3.809577 4.075326 5.572148 4.968441 36 H 3.361570 2.986911 5.339844 4.148444 3.837471 37 H 4.552377 4.617142 4.323432 5.521537 5.573075 38 H 3.982394 2.865929 4.858594 5.029570 4.178411 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348604 4.590978 7.110524 3.981144 5.089874 43 H 7.567554 8.279118 2.219712 8.922193 9.548598 44 H 5.484123 4.605317 7.995019 5.958825 5.139730 45 H 9.245919 9.484274 2.740924 10.618170 10.833802 46 H 7.275052 6.488340 2.666108 8.525864 7.851136 47 H 11.234535 11.094396 4.655269 12.600876 12.476674 48 H 9.697465 8.689216 4.628207 10.915633 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711912 8.835275 0.000000 24 C 7.860884 2.536322 9.745507 0.000000 25 C 2.089868 7.649846 5.229779 8.000687 0.000000 26 C 8.956947 3.029839 11.059242 1.403628 9.169874 27 C 7.984174 3.768228 9.670126 1.403630 7.769341 28 C 10.004131 4.411476 12.148410 2.425153 10.005255 29 C 9.140133 4.951300 10.892670 2.426028 8.733949 30 C 10.089545 5.212499 12.076067 2.799649 9.809648 31 C 11.324961 6.617336 13.335412 4.228187 10.895605 32 H 4.797991 4.233724 4.857399 5.688929 5.924695 33 H 3.247189 3.775445 6.101289 4.632121 3.889984 34 H 2.645731 4.498240 5.139476 5.982679 4.132621 35 H 6.304945 4.871670 5.719050 4.864293 6.452193 36 H 5.961850 5.803169 4.322759 6.375342 6.415587 37 H 6.876254 4.697684 5.948858 5.370276 7.496913 38 H 3.670969 5.579713 5.075817 5.536899 3.128998 39 H 4.553995 7.206648 3.374994 7.310132 4.102685 40 H 4.638250 8.531007 2.164101 9.965664 5.933377 41 H 5.519560 9.390198 2.146743 9.746190 5.203557 42 H 1.080768 6.923082 4.803499 8.248557 3.149764 43 H 7.584807 1.081203 9.808188 2.945841 8.443526 44 H 3.135220 8.478628 5.778390 8.579150 1.081218 45 H 9.135709 2.738510 11.322701 2.164574 9.573115 46 H 7.326284 4.029114 8.748941 2.148172 7.002258 47 H 10.886888 5.076504 13.148641 3.409850 10.947477 48 H 9.442603 5.892870 11.027639 3.411086 8.807638 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732444 4.912421 6.826542 6.151729 7.009364 34 H 7.025609 6.429283 8.245536 7.742197 8.564263 35 H 6.188026 4.660945 7.125907 5.841596 6.979962 36 H 7.661229 6.340459 8.715634 7.574514 8.680484 37 H 6.510342 5.573608 7.606846 6.817870 7.743634 38 H 6.875140 5.164559 7.722426 6.240661 7.449108 39 H 8.704200 6.881847 9.575608 7.946615 9.241727 40 H 11.150179 10.190959 12.375724 11.515056 12.545946 41 H 11.133139 9.364075 12.047991 10.426533 11.729439 42 H 9.279970 8.532191 10.409065 9.746080 10.623525 43 H 2.927463 4.311188 4.259347 5.312266 5.292574 44 H 9.751014 8.197452 10.478112 9.043586 10.156551 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324283 3.300743 0.000000 34 H 9.927239 2.577937 1.778457 0.000000 35 H 8.219201 3.061658 4.289977 4.727907 0.000000 36 H 9.955390 2.501117 4.743214 4.519875 1.775655 37 H 9.049469 2.483796 4.906068 4.855772 1.774296 38 H 8.614350 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310800 4.507703 4.621124 3.491369 40 H 13.895602 4.521077 6.125969 4.662366 6.452108 41 H 12.859543 5.808990 6.569868 6.159164 5.525989 42 H 11.906751 4.727146 3.640894 2.544184 6.712137 43 H 6.626583 5.172264 4.590867 5.263722 5.934392 44 H 11.148197 6.857777 4.779966 5.184239 7.047471 45 H 4.583062 6.842579 5.943785 7.048330 6.647907 46 H 4.597578 5.563238 4.414477 5.917143 3.817561 47 H 2.673750 8.957177 7.721299 9.091374 8.142043 48 H 2.673390 8.041722 6.638549 8.268428 6.066487 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134725 4.672886 2.394301 0.000000 40 H 4.960402 6.180212 6.006813 4.954214 0.000000 41 H 4.505686 6.274828 4.731284 2.501032 4.303223 42 H 6.195823 7.016233 4.496621 5.224584 4.234984 43 H 6.849163 5.674816 6.556683 8.261332 9.376358 44 H 7.091790 8.242655 3.647723 4.459285 6.724888 45 H 7.970243 6.712395 7.409672 9.223324 11.207295 46 H 5.513813 4.974203 4.243819 5.854383 9.416659 47 H 9.700534 8.515494 8.757882 10.637972 13.290567 48 H 7.822009 7.237387 6.325745 7.910755 11.840332 41 42 43 44 45 41 H 0.000000 42 H 5.989464 0.000000 43 H 10.433089 7.587719 0.000000 44 H 5.408664 4.166922 9.274827 0.000000 45 H 11.589757 9.338255 2.281059 10.236621 0.000000 46 H 8.334831 7.936911 4.777699 7.401848 4.298912 47 H 13.105127 11.247237 4.716003 11.429497 2.459396 48 H 10.352028 10.137611 6.332120 8.996976 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356482065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813913202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3342 2802. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001344 -0.000001723 -0.000001213 2 9 0.000000928 -0.000001234 0.000001161 3 9 -0.000000578 0.000000899 0.000002731 4 8 -0.000000567 0.000000791 0.000000727 5 7 0.000000292 -0.000000442 0.000002404 6 7 0.000000096 -0.000000244 -0.000001426 7 7 -0.000000103 0.000000243 0.000002612 8 7 0.000000200 -0.000000699 0.000004305 9 7 -0.000000847 0.000001227 -0.000003416 10 6 -0.000000079 0.000000161 0.000000423 11 6 0.000000180 -0.000000428 -0.000000627 12 6 0.000000463 -0.000000845 0.000001199 13 6 -0.000000167 0.000000226 0.000001357 14 6 -0.000000385 0.000000682 -0.000001247 15 6 0.000000466 -0.000000543 -0.000001368 16 6 0.000000228 -0.000000317 0.000001089 17 6 -0.000000816 0.000001132 0.000001502 18 6 0.000000696 -0.000000570 -0.000001871 19 6 0.000000069 -0.000000187 0.000001839 20 6 -0.000000922 0.000001357 0.000002017 21 6 0.000000381 -0.000000771 0.000003199 22 6 0.000001110 -0.000001594 -0.000002005 23 6 -0.000000689 0.000000608 0.000002309 24 6 0.000000227 -0.000000309 -0.000002219 25 6 -0.000000042 0.000000177 0.000003625 26 6 0.000000349 -0.000000772 -0.000002846 27 6 -0.000000405 0.000000485 -0.000001710 28 6 0.000000383 -0.000000382 -0.000003038 29 6 -0.000000835 0.000001009 -0.000002400 30 6 -0.000000419 0.000000447 -0.000002744 31 6 -0.000000263 0.000001033 -0.000003344 32 1 0.000000516 -0.000000751 -0.000000576 33 1 0.000000597 -0.000000840 0.000000870 34 1 0.000000982 -0.000001307 0.000001158 35 1 -0.000000769 0.000001051 -0.000001318 36 1 -0.000000583 0.000000838 -0.000000893 37 1 -0.000000204 0.000000349 -0.000002097 38 1 -0.000000623 0.000000786 0.000001293 39 1 -0.000001213 0.000001632 0.000001328 40 1 0.000000469 -0.000000695 0.000002001 41 1 -0.000001474 0.000002012 0.000002310 42 1 0.000001102 -0.000001570 0.000003077 43 1 0.000001520 -0.000002147 -0.000002221 44 1 -0.000000606 0.000000739 0.000004263 45 1 0.000001113 -0.000001394 -0.000003106 46 1 -0.000000649 0.000000939 -0.000001462 47 1 0.000000630 -0.000000712 -0.000003632 48 1 -0.000001107 0.000001652 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004305 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000054 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -2.00D-11 DEPred=-5.81D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.61340495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25278 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 -0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D5 -2.85325 -0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00622 D9 0.01308 -0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01152 -0.00000 0.00000 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3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.841224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632325 2.627223 2 9 0 -3.562724 -1.019421 1.751012 3 9 0 -6.953491 -0.906478 -1.481428 4 8 0 -0.769916 0.276169 -1.203093 5 7 0 -2.139487 1.986225 0.764354 6 7 0 1.556506 -1.068156 0.257565 7 7 0 -1.855748 2.696834 -0.348888 8 7 0 -3.727079 3.486180 0.631641 9 7 0 8.614155 0.926762 -1.746339 10 6 0 -1.497962 -0.215942 -0.101451 11 6 0 -0.872963 -1.582231 0.305328 12 6 0 -1.382495 0.793798 1.068574 13 6 0 -2.971771 -0.418653 -0.466350 14 6 0 -0.802230 -2.535986 -0.888562 15 6 0 0.489487 -1.405509 0.914393 16 6 0 -3.934364 -0.804127 0.467448 17 6 0 -3.417742 -0.207594 -1.772132 18 6 0 2.656140 -0.963898 1.077844 19 6 0 -5.274461 -0.974740 0.158326 20 6 0 -4.752244 -0.367586 -2.134357 21 6 0 -3.261694 2.458866 1.325481 22 6 0 2.412127 -1.233144 2.402280 23 6 0 -5.660237 -0.748773 -1.156433 24 6 0 3.943321 -0.572075 0.491426 25 6 0 -2.836628 3.584771 -0.383087 26 6 0 5.139771 -0.644697 1.221771 27 6 0 3.983351 -0.109790 -0.833289 28 6 0 6.342751 -0.258747 0.652458 29 6 0 5.180934 0.277318 -1.414476 30 6 0 6.368282 0.205784 -0.671563 31 6 0 7.606061 0.602970 -1.263907 32 1 0 -1.530791 -2.008689 1.069476 33 1 0 -0.332085 1.063945 1.199530 34 1 0 -1.766386 0.383431 2.001146 35 1 0 -0.133941 -2.135012 -1.652032 36 1 0 -1.794031 -2.674771 -1.326898 37 1 0 -0.424265 -3.510942 -0.570064 38 1 0 -0.985784 1.225753 -1.277525 39 1 0 -2.686382 0.084313 -2.517587 40 1 0 -5.988678 -1.270827 0.917915 41 1 0 -5.088617 -0.201792 -3.152070 42 1 0 -3.687899 2.035984 2.224136 43 1 0 3.095439 -1.208759 3.239830 44 1 0 -2.900968 4.328233 -1.165493 45 1 0 5.137310 -1.016618 2.241327 46 1 0 3.057986 -0.056655 -1.396738 47 1 0 7.264296 -0.319266 1.222379 48 1 0 5.204678 0.636686 -2.438317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771411 4.686014 0.000000 4 O 4.545396 4.266740 6.301803 0.000000 5 N 4.998317 3.468862 6.048628 2.944632 0.000000 6 N 2.562168 5.332848 8.687363 3.058262 4.821456 7 N 5.869564 4.597162 6.344564 2.787170 1.350844 8 N 7.094634 4.645476 5.845531 4.734472 2.188133 9 N 9.345176 12.817779 15.677453 9.422270 11.093549 10 C 3.815694 2.887982 5.669565 1.409198 2.451675 11 C 2.840250 3.105088 6.373536 2.395747 3.814271 12 C 3.593687 2.916657 6.358416 2.409079 1.444807 13 C 4.998471 2.372097 4.137929 2.423578 2.826794 14 C 3.952766 4.109459 6.390994 2.829874 4.997077 15 C 1.749152 4.155648 7.834980 2.982932 4.293934 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233374 3.618374 3.615863 2.751148 3.588947 18 C 2.536710 6.255439 9.944757 4.298640 5.639108 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394578 4.115330 2.358433 4.140122 4.557352 21 C 5.884131 3.517126 5.730065 4.167350 1.340747 22 C 1.712500 6.014039 10.144195 5.040053 5.810708 23 C 7.506174 3.595282 1.342758 4.996791 4.854412 24 C 3.975697 7.624132 11.079011 5.079913 6.604539 25 C 7.016454 5.126420 6.190818 3.986295 2.087576 26 C 4.702662 8.726622 12.394466 6.453864 7.753617 27 C 4.966886 8.028032 10.984959 4.783228 6.665950 28 C 6.077046 9.995193 13.481954 7.370159 8.775008 29 C 6.285578 9.389005 12.192216 5.954604 7.826636 30 C 6.759461 10.295381 13.392633 7.158306 8.809878 31 C 8.183993 11.681765 14.639204 8.382571 10.050021 32 H 2.797392 2.360486 6.093247 3.311205 4.052524 33 H 3.241194 3.883500 7.410339 2.566103 2.075254 34 H 3.293676 2.292900 6.379517 3.357321 2.058593 35 H 4.400857 4.958005 6.931426 2.533733 5.181286 36 H 4.822384 3.916886 5.456260 3.126049 5.120308 37 H 3.893485 4.630875 7.088343 3.855180 5.911133 38 H 5.144962 4.566560 6.340466 0.976651 2.465485 39 H 6.427106 4.495236 4.501501 2.331855 3.832427 40 H 6.973157 2.577306 2.611602 5.841861 5.044625 41 H 8.347281 5.199720 2.601035 4.762157 5.368721 42 H 5.781102 3.094352 5.749207 4.832957 2.128620 43 H 2.449355 6.825215 11.106874 6.073347 6.613649 44 H 7.958061 6.127097 6.627590 4.578430 3.128764 45 H 4.435177 8.713840 12.651423 6.959213 8.009387 46 H 4.893491 7.393852 10.047837 3.847220 5.988104 47 H 6.780615 10.862506 14.484504 8.413443 9.693101 48 H 7.109495 9.857002 12.293008 6.111589 8.124968 6 7 8 9 10 6 N 0.000000 7 N 5.117266 0.000000 8 N 6.985569 2.255301 0.000000 9 N 7.603008 10.710037 12.826202 0.000000 10 C 3.191385 2.945080 4.383160 10.308556 0.000000 11 C 2.483722 4.438949 5.825912 10.025457 1.556548 12 C 3.572441 2.419651 3.596791 10.386261 1.549796 13 C 4.631543 3.311429 4.125990 11.733805 1.531782 14 C 3.005289 5.365031 6.865292 10.069493 2.546800 15 C 1.297597 4.891342 6.464364 8.861670 2.529222 16 C 5.501219 4.152563 4.298449 12.859321 2.570148 17 C 5.440899 3.591818 4.417893 12.085279 2.544956 18 C 1.375836 5.982780 7.794086 6.859193 4.382550 19 C 6.832326 5.042353 4.745337 14.146982 3.860725 20 C 6.783245 4.579112 4.853166 13.434527 3.840059 21 C 6.065919 2.199278 1.324149 12.362006 3.507346 22 C 2.314975 6.420935 7.943364 7.767971 4.753122 23 C 7.360895 5.196006 4.986896 14.384494 4.326827 24 C 2.449015 6.709776 8.678948 5.391733 5.485061 25 C 6.431157 1.323528 1.353623 11.834014 4.039401 26 C 3.734809 7.910126 9.799665 4.832236 6.781906 27 C 2.828075 6.496681 8.632946 4.832436 5.530972 28 C 4.870239 8.772317 10.743667 3.509834 7.876991 29 C 4.212185 7.516943 9.686903 3.509830 6.824588 30 C 5.063535 8.599077 10.694655 2.592084 7.898143 31 C 6.457914 9.733826 11.846774 1.163544 9.214399 32 H 3.327942 4.925373 5.933714 10.930032 2.141516 33 H 2.999989 2.717623 4.209002 9.419776 2.165625 34 H 4.023530 3.298860 3.917513 11.049637 2.202774 35 H 2.764480 5.292404 7.051496 9.268901 2.819164 36 H 4.039533 5.460262 6.747582 11.021673 2.763190 37 H 3.252019 6.374523 7.830223 10.137547 3.497063 38 H 3.752566 1.945067 4.033503 9.616028 1.929756 39 H 5.199207 3.495494 4.751145 11.358111 2.709282 40 H 7.576736 5.867557 5.275026 15.005677 4.724237 41 H 7.518899 5.168298 5.456317 13.820841 4.711611 42 H 6.403661 3.227065 2.154215 12.974420 3.908369 43 H 3.358867 7.255812 8.682849 7.738123 5.766211 44 H 7.142491 2.102567 2.149698 12.021042 4.873411 45 H 4.093914 8.330775 10.071925 5.636191 7.082128 46 H 2.452406 5.729265 7.918529 5.653348 4.739177 47 H 5.837000 9.733496 11.646489 3.491130 8.862300 48 H 4.845970 7.645884 9.865117 3.491061 7.149356 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905708 3.060763 0.000000 15 C 1.502818 2.892238 3.854950 2.489409 0.000000 16 C 3.162894 3.070302 1.395405 3.827318 4.486856 17 C 3.561091 3.635193 1.395888 3.611511 4.890691 18 C 3.665200 4.404561 5.861332 4.277679 2.217233 19 C 4.445653 4.370776 2.449864 4.851217 5.829262 20 C 4.740912 4.791951 2.440275 4.675102 6.152065 21 C 4.803875 2.523854 3.402180 5.991618 5.401272 22 C 3.912913 4.504045 6.154575 4.781121 2.437224 23 C 5.074386 5.062535 2.795182 5.183254 6.522172 24 C 4.924596 5.528384 6.982791 5.318041 3.578056 25 C 5.570261 3.465739 4.006569 6.469771 6.135909 26 C 6.154008 6.680770 8.288423 6.583149 4.722124 27 C 5.200800 5.764188 6.971640 5.365749 4.115867 28 C 7.344293 7.807716 9.382836 7.655802 5.970290 29 C 6.562418 7.036398 8.237106 6.632459 5.501383 30 C 7.522429 7.965449 9.363152 7.679884 6.298551 31 C 8.895586 9.288219 10.656938 8.982943 7.708735 32 H 1.094772 2.806408 2.638826 2.154706 2.114095 33 H 2.845066 1.092469 3.455604 4.188158 2.618108 34 H 2.745512 1.088790 2.860914 4.219361 3.077386 35 H 2.164019 4.187901 3.522075 1.090998 2.739958 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728869 39 H 3.746292 3.881243 2.131196 3.615207 4.907566 40 H 5.161663 5.049980 3.426969 5.635888 6.479566 41 H 5.624140 5.704418 3.426537 5.380060 7.007160 42 H 4.969625 2.862383 3.711711 6.238500 5.568650 43 H 4.949647 5.364372 7.153396 5.830692 3.498193 44 H 6.419479 4.448488 4.798618 7.183237 6.978317 45 H 6.339669 6.867373 8.570080 6.883518 4.849150 46 H 4.547172 5.149651 6.111843 4.615906 3.709166 47 H 8.285593 8.719493 10.374909 8.627789 6.868247 48 H 7.027724 7.464168 8.476833 6.967820 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620638 6.751771 0.000000 19 C 1.385830 2.786141 7.983737 0.000000 20 C 2.762044 1.392013 8.096788 2.428527 0.000000 21 C 3.440324 4.090179 6.840862 4.147666 4.709676 22 C 6.648727 7.243262 1.373378 8.011600 8.523994 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881138 7.709851 1.467735 9.232583 9.085670 25 C 4.603353 4.080340 7.279781 5.198586 4.728389 26 C 9.106829 9.076649 2.508192 10.473589 10.449514 27 C 8.053833 7.461044 2.478592 9.350857 8.835715 28 C 10.293238 10.057260 3.777471 11.649739 11.440153 29 C 9.370156 8.619762 3.758572 10.646908 9.980088 30 C 10.414498 9.856389 4.267150 11.731828 11.230967 31 C 11.754102 11.065240 5.695663 13.054491 12.426881 32 H 2.755099 3.857365 4.315327 3.989274 4.830686 33 H 4.123354 4.468654 3.613371 5.446781 5.718557 34 H 2.909064 4.160999 4.714502 4.188938 5.155750 35 H 4.550457 3.809556 4.075326 5.572124 4.968416 36 H 3.361549 2.986910 5.339840 4.148420 3.837462 37 H 4.552370 4.617140 4.323417 5.521528 5.573069 38 H 3.982395 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651743 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348572 4.590946 7.110564 3.981107 5.089837 43 H 7.567560 8.279108 2.219712 8.922200 9.548591 44 H 5.484115 4.605301 7.995040 5.958816 5.139712 45 H 9.245922 9.484266 2.740926 10.618174 10.833796 46 H 7.275084 6.488355 2.666107 8.525888 7.851143 47 H 11.234544 11.094391 4.655270 12.600884 12.476668 48 H 9.697499 8.689231 4.628206 10.915658 10.012055 21 22 23 24 25 21 C 0.000000 22 C 6.854391 0.000000 23 C 4.711884 8.835277 0.000000 24 C 7.860947 2.536322 9.745512 0.000000 25 C 2.089868 7.649837 5.229764 8.000740 0.000000 26 C 8.956979 3.029837 11.059243 1.403627 9.169891 27 C 7.984295 3.768232 9.670136 1.403630 7.769464 28 C 10.004186 4.411477 12.148413 2.425153 10.005297 29 C 9.140267 4.951304 10.892679 2.426029 8.734089 30 C 10.089648 5.212502 12.076073 2.799650 9.809747 31 C 11.325077 6.617340 13.335420 4.228189 10.895721 32 H 4.797980 4.233726 4.857406 5.688928 5.924689 33 H 3.247195 3.775437 6.101288 4.632178 3.889984 34 H 2.645732 4.498244 5.139481 5.982726 4.132621 35 H 6.304929 4.871680 5.719024 4.864283 6.452182 36 H 5.961827 5.803173 4.322740 6.375330 6.415579 37 H 6.876242 4.697692 5.948850 5.370243 7.496906 38 H 3.670964 5.579690 5.075818 5.536917 3.128995 39 H 4.553971 7.206635 3.374994 7.310128 4.102666 40 H 4.638228 8.531019 2.164101 9.965679 5.933368 41 H 5.519530 9.390189 2.146743 9.746183 5.203536 42 H 1.080768 6.923096 4.803460 8.248623 3.149764 43 H 7.584811 1.081203 9.808190 2.945844 8.443511 44 H 3.135220 8.478614 5.778376 8.579201 1.081219 45 H 9.135701 2.738506 11.322700 2.164575 9.573088 46 H 7.326436 4.029118 8.748953 2.148171 7.002424 47 H 10.886924 5.076503 13.148642 3.409850 10.947497 48 H 9.442773 5.892875 11.027652 3.411087 8.807824 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451522 1.428540 32 H 6.810291 6.134500 8.076438 7.512862 8.386325 33 H 5.732466 4.912535 6.826583 6.151845 7.009447 34 H 7.025631 6.429368 8.245572 7.742287 8.564330 35 H 6.188038 4.660897 7.125909 5.841547 6.979938 36 H 7.661235 6.340420 8.715632 7.574473 8.680461 37 H 6.510340 5.573527 7.606828 6.817786 7.743580 38 H 6.875135 5.164622 7.722434 6.240729 7.449148 39 H 8.704190 6.881852 9.575600 7.946621 9.241726 40 H 11.150190 10.190981 12.375738 11.515079 12.545966 41 H 11.133129 9.364071 12.047981 10.426527 11.729431 42 H 9.280008 8.532308 10.409126 9.746210 10.623628 43 H 2.927460 4.311196 4.259348 5.312276 5.292581 44 H 9.751028 8.197577 10.478152 9.043730 10.156650 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324373 3.300741 0.000000 34 H 9.927313 2.577936 1.778456 0.000000 35 H 8.219173 3.061659 4.289988 4.727911 0.000000 36 H 9.955364 2.501114 4.743219 4.519872 1.775655 37 H 9.049410 2.483799 4.906073 4.855775 1.774296 38 H 8.614397 4.033245 2.566965 3.473979 3.487209 39 H 10.381479 4.310809 4.507700 4.621127 3.491353 40 H 13.895624 4.521080 6.125970 4.662371 6.452084 41 H 12.859535 5.808998 6.569864 6.159167 5.525963 42 H 11.906868 4.727128 3.640901 2.544183 6.712116 43 H 6.626591 5.172265 4.590853 5.263721 5.934404 44 H 11.148315 6.857773 4.779965 5.184239 7.047460 45 H 4.583062 6.842588 5.943767 7.048323 6.647942 46 H 4.597580 5.563229 4.414627 5.917251 3.817477 47 H 2.673750 8.957180 7.721321 9.091396 8.142056 48 H 2.673391 8.041713 6.638691 8.268537 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983690 4.822041 0.000000 39 H 3.134737 4.672888 2.394300 0.000000 40 H 4.960374 6.180201 6.006814 4.954214 0.000000 41 H 4.505682 6.274823 4.731283 2.501031 4.303222 42 H 6.195789 7.016214 4.496614 5.224557 4.234949 43 H 6.849169 5.674826 6.556655 8.261316 9.376370 44 H 7.091786 8.242649 3.647721 4.459267 6.724880 45 H 7.970269 6.712428 7.409644 9.223312 11.207303 46 H 5.513753 4.974088 4.243919 5.854395 9.416684 47 H 9.700541 8.515493 8.757877 10.637961 13.290578 48 H 7.821951 7.237277 6.325840 7.910767 11.840359 41 42 43 44 45 41 H 0.000000 42 H 5.989428 0.000000 43 H 10.433079 7.587732 0.000000 44 H 5.408644 4.166922 9.274807 0.000000 45 H 11.589748 9.338255 2.281044 10.236590 0.000000 46 H 8.334830 7.937054 4.777709 7.402017 4.298911 47 H 13.105116 11.247280 4.716001 11.429513 2.459395 48 H 10.352024 10.137772 6.332132 8.997171 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1351214210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0808644481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2455 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001146 -0.000001794 -0.000001729 2 9 0.000000739 -0.000001208 0.000000894 3 9 -0.000000805 0.000000852 0.000002714 4 8 -0.000000515 0.000000727 0.000000335 5 7 0.000000514 -0.000000742 0.000002235 6 7 0.000000212 -0.000000052 -0.000001337 7 7 -0.000000325 0.000000160 0.000002787 8 7 0.000000378 -0.000000121 0.000003765 9 7 -0.000000872 0.000001262 -0.000003440 10 6 0.000000049 -0.000000165 0.000000889 11 6 0.000000178 0.000000086 -0.000000592 12 6 0.000000614 -0.000000602 0.000001230 13 6 -0.000000192 0.000000329 0.000000812 14 6 -0.000000370 0.000000367 -0.000001301 15 6 0.000000450 -0.000000709 -0.000000794 16 6 0.000000200 -0.000000491 0.000001844 17 6 -0.000000896 0.000001103 0.000001433 18 6 0.000000292 -0.000000881 -0.000001907 19 6 0.000000095 -0.000000183 0.000001911 20 6 -0.000001147 0.000001296 0.000002102 21 6 0.000000884 -0.000001137 0.000003203 22 6 0.000001266 -0.000001536 -0.000001830 23 6 -0.000000252 0.000000806 0.000002019 24 6 0.000000305 -0.000000263 -0.000002207 25 6 -0.000000508 0.000000211 0.000003973 26 6 0.000000908 -0.000000731 -0.000002848 27 6 -0.000000365 0.000000721 -0.000002219 28 6 0.000000212 -0.000000402 -0.000003155 29 6 -0.000000529 0.000000954 -0.000002062 30 6 -0.000000266 0.000000571 -0.000002972 31 6 -0.000000831 0.000000830 -0.000003035 32 1 0.000000574 -0.000000723 -0.000000572 33 1 0.000000507 -0.000000773 0.000000923 34 1 0.000000887 -0.000001451 0.000001063 35 1 -0.000000708 0.000001123 -0.000001334 36 1 -0.000000588 0.000000846 -0.000000891 37 1 -0.000000237 0.000000384 -0.000002099 38 1 -0.000000614 0.000000885 0.000001327 39 1 -0.000001131 0.000001600 0.000001409 40 1 0.000000456 -0.000000703 0.000002064 41 1 -0.000001483 0.000002004 0.000002304 42 1 0.000000925 -0.000001483 0.000003219 43 1 0.000001621 -0.000002078 -0.000002258 44 1 -0.000000582 0.000000688 0.000004279 45 1 0.000001058 -0.000001486 -0.000003039 46 1 -0.000000627 0.000000968 -0.000001459 47 1 0.000000571 -0.000000757 -0.000003616 48 1 -0.000001198 0.000001697 -0.000002037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004279 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000078 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 6.73D-11 DEPred=-2.84D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-9.58803117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41034 0.58966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 -0.00000 0.00000 -0.00000 2.73029 R9 2.53364 0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.842094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632362 2.627219 2 9 0 -3.562718 -1.019402 1.751023 3 9 0 -6.953503 -0.906464 -1.481399 4 8 0 -0.769918 0.276139 -1.203113 5 7 0 -2.139462 1.986225 0.764327 6 7 0 1.556499 -1.068163 0.257566 7 7 0 -1.855727 2.696819 -0.348925 8 7 0 -3.727032 3.486203 0.631620 9 7 0 8.614133 0.926829 -1.746314 10 6 0 -1.497960 -0.215956 -0.101462 11 6 0 -0.872969 -1.582245 0.305328 12 6 0 -1.382479 0.793794 1.068554 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802240 -2.536010 -0.888554 15 6 0 0.489482 -1.405526 0.914392 16 6 0 -3.934363 -0.804118 0.467458 17 6 0 -3.417751 -0.207612 -1.772131 18 6 0 2.656134 -0.963912 1.077844 19 6 0 -5.274463 -0.974723 0.158345 20 6 0 -4.752256 -0.367597 -2.134347 21 6 0 -3.261654 2.458889 1.325464 22 6 0 2.412125 -1.233176 2.402277 23 6 0 -5.660246 -0.748766 -1.156413 24 6 0 3.943313 -0.572075 0.491430 25 6 0 -2.836594 3.584770 -0.383121 26 6 0 5.139768 -0.644734 1.221762 27 6 0 3.983334 -0.109738 -0.833267 28 6 0 6.342745 -0.258767 0.652455 29 6 0 5.180914 0.277387 -1.414448 30 6 0 6.368267 0.205817 -0.671548 31 6 0 7.606043 0.603022 -1.263886 32 1 0 -1.530799 -2.008693 1.069480 33 1 0 -0.332066 1.063933 1.199504 34 1 0 -1.766371 0.383438 2.001130 35 1 0 -0.133945 -2.135047 -1.652025 36 1 0 -1.794040 -2.674790 -1.326892 37 1 0 -0.424284 -3.510966 -0.570048 38 1 0 -0.985779 1.225724 -1.277553 39 1 0 -2.686392 0.084282 -2.517593 40 1 0 -5.988678 -1.270797 0.917942 41 1 0 -5.088633 -0.201811 -3.152060 42 1 0 -3.687854 2.036024 2.224130 43 1 0 3.095439 -1.208796 3.239826 44 1 0 -2.900933 4.328225 -1.165533 45 1 0 5.137313 -1.016698 2.241303 46 1 0 3.057964 -0.056577 -1.396707 47 1 0 7.264295 -0.319314 1.222365 48 1 0 5.204651 0.636796 -2.438275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545414 4.266741 6.301802 0.000000 5 N 4.998337 3.468864 6.048630 2.944633 0.000000 6 N 2.562168 5.332839 8.687363 3.058259 4.821432 7 N 5.869588 4.597162 6.344562 2.787169 1.350844 8 N 7.094653 4.645486 5.845553 4.734478 2.188133 9 N 9.345174 12.817757 15.677450 9.422255 11.093486 10 C 3.815705 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593706 2.916657 6.358416 2.409080 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952755 4.109465 6.391004 2.829872 4.997077 15 C 1.749151 4.155643 7.834980 2.982938 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751148 3.588950 18 C 2.536710 6.255428 9.944756 4.298643 5.639091 19 C 6.554957 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557355 21 C 5.884147 3.517137 5.730082 4.167355 1.340747 22 C 1.712500 6.014032 10.144194 5.040067 5.810711 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624118 11.079010 5.079910 6.604507 25 C 7.016476 5.126425 6.190828 3.986298 2.087577 26 C 4.702662 8.726612 12.394466 6.453869 7.753604 27 C 4.966884 8.028010 10.984956 4.783210 6.665883 28 C 6.077045 9.995180 13.481953 7.370159 8.774983 29 C 6.285577 9.388982 12.192214 5.954584 7.826563 30 C 6.759460 10.295362 13.392632 7.158296 8.809826 31 C 8.183991 11.681744 14.639202 8.382557 10.049963 32 H 2.797389 2.360486 6.093244 3.311205 4.052525 33 H 3.241218 3.883500 7.410339 2.566106 2.075254 34 H 3.293692 2.292897 6.379514 3.357321 2.058593 35 H 4.400846 4.958012 6.931443 2.533733 5.181287 36 H 4.822376 3.916898 5.456272 3.126041 5.120310 37 H 3.893467 4.630878 7.088349 3.855179 5.911134 38 H 5.144983 4.566560 6.340466 0.976652 2.465485 39 H 6.427114 4.495236 4.501501 2.331853 3.832430 40 H 6.973152 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368724 42 H 5.781115 3.094369 5.749230 4.832964 2.128620 43 H 2.449356 6.825208 11.106873 6.073362 6.613656 44 H 7.958084 6.127101 6.627599 4.578431 3.128764 45 H 4.435177 8.713836 12.651423 6.959225 8.009398 46 H 4.893490 7.393826 10.047833 3.847189 5.988016 47 H 6.780615 10.862496 14.484504 8.413447 9.693087 48 H 7.109494 9.856975 12.293005 6.111561 8.124876 6 7 8 9 10 6 N 0.000000 7 N 5.117245 0.000000 8 N 6.985547 2.255300 0.000000 9 N 7.603008 10.709974 12.826119 0.000000 10 C 3.191375 2.945079 4.383167 10.308537 0.000000 11 C 2.483722 4.438947 5.825918 10.025458 1.556547 12 C 3.572418 2.419651 3.596792 10.386214 1.549796 13 C 4.631539 3.311428 4.126004 11.733792 1.531782 14 C 3.005297 5.365029 6.865304 10.069513 2.546801 15 C 1.297597 4.891340 6.464362 8.861670 2.529222 16 C 5.501213 4.152562 4.298464 12.859305 2.570149 17 C 5.440898 3.591817 4.417912 12.085274 2.544956 18 C 1.375836 5.982769 7.794066 6.859193 4.382546 19 C 6.832322 5.042351 4.745355 14.146970 3.860726 20 C 6.783246 4.579111 4.853188 13.434525 3.840059 21 C 6.065896 2.199277 1.324150 12.361932 3.507353 22 C 2.314976 6.420945 7.943363 7.767969 4.753127 23 C 7.360894 5.196004 4.986917 14.384489 4.326827 24 C 2.449015 6.709749 8.678910 5.391732 5.485052 25 C 6.431137 1.323528 1.353623 11.833938 4.039404 26 C 3.734807 7.910119 9.799646 4.832235 6.781903 27 C 2.828078 6.496613 8.632870 4.832435 5.530950 28 C 4.870238 8.772297 10.743633 3.509834 7.876984 29 C 4.212188 7.516869 9.686816 3.509830 6.824565 30 C 5.063535 8.599026 10.694590 2.592084 7.898128 31 C 6.457914 9.733767 11.846699 1.163544 9.214382 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999959 2.717626 4.209000 9.419720 2.165626 34 H 4.023508 3.298860 3.917513 11.049592 2.202773 35 H 2.764485 5.292403 7.051508 9.268918 2.819166 36 H 4.039539 5.460257 6.747597 11.021690 2.763188 37 H 3.252035 6.374521 7.830232 10.137585 3.497063 38 H 3.752557 1.945065 4.033507 9.615997 1.929756 39 H 5.199207 3.495494 4.751163 11.358109 2.709281 40 H 7.576731 5.867556 5.275042 15.005663 4.724238 41 H 7.518902 5.168298 5.456340 13.820845 4.711611 42 H 6.403638 3.227065 2.154215 12.974345 3.908379 43 H 3.358867 7.255826 8.682850 7.738118 5.766217 44 H 7.142472 2.102567 2.149697 12.020963 4.873413 45 H 4.093909 8.330792 10.071932 5.636192 7.082132 46 H 2.452412 5.729170 7.918433 5.653347 4.739146 47 H 5.836998 9.733489 11.646468 3.491131 8.862297 48 H 4.845973 7.645784 9.865006 3.491060 7.149327 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060768 0.000000 15 C 1.502818 2.892233 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827325 4.486853 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404545 5.861329 4.277682 2.217233 19 C 4.445654 4.370775 2.449864 4.851227 5.829260 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402193 5.991628 5.401269 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074386 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528357 6.982785 5.318050 3.578056 25 C 5.570263 3.465740 4.006576 6.469776 6.135909 26 C 6.154006 6.680759 8.288422 6.583146 4.722122 27 C 5.200803 5.764134 6.971626 5.365777 4.115869 28 C 7.344292 7.807695 9.382832 7.655805 5.970289 29 C 6.562421 7.036342 8.237092 6.632488 5.501385 30 C 7.522430 7.965408 9.363142 7.679900 6.298551 31 C 8.895587 9.288175 10.656927 8.982962 7.708735 32 H 1.094772 2.806410 2.638823 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618102 34 H 2.745509 1.088790 2.860911 4.219360 3.077379 35 H 2.164019 4.187899 3.522084 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746291 3.881243 2.131195 3.615208 4.907569 40 H 5.161664 5.049980 3.426969 5.635898 6.479562 41 H 5.624140 5.704418 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711728 6.238515 5.568646 43 H 4.949647 5.364377 7.153399 5.830688 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339664 6.867380 8.570082 6.883502 4.849145 46 H 4.547177 5.149580 6.111824 4.615948 3.709170 47 H 8.285591 8.719482 10.374908 8.627786 6.868245 48 H 7.027728 7.464099 8.476814 6.967859 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620632 6.751773 0.000000 19 C 1.385830 2.786141 7.983732 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090195 6.840841 4.147682 4.709694 22 C 6.648724 7.243267 1.373378 8.011596 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881129 7.709851 1.467735 9.232576 9.085671 25 C 4.603360 4.080350 7.279766 5.198594 4.728400 26 C 9.106824 9.076651 2.508191 10.473584 10.449517 27 C 8.053818 7.461039 2.478592 9.350845 8.835713 28 C 10.293230 10.057262 3.777471 11.649733 11.440155 29 C 9.370139 8.619756 3.758572 10.646896 9.980086 30 C 10.414485 9.856386 4.267150 11.731819 11.230967 31 C 11.754087 11.065237 5.695663 13.054480 12.426880 32 H 2.755096 3.857361 4.315327 3.989271 4.830682 33 H 4.123354 4.468656 3.613351 5.446781 5.718559 34 H 2.909060 4.160997 4.714484 4.188934 5.155748 35 H 4.550468 3.809568 4.075326 5.572138 4.968431 36 H 3.361561 2.986912 5.339842 4.148434 3.837468 37 H 4.552374 4.617142 4.323426 5.521533 5.573073 38 H 3.982395 2.865928 4.858594 5.029571 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651736 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348592 4.590965 7.110540 3.981130 5.089859 43 H 7.567557 8.279114 2.219712 8.922196 9.548595 44 H 5.484121 4.605310 7.995027 5.958822 5.139722 45 H 9.245920 9.484271 2.740925 10.618172 10.833800 46 H 7.275065 6.488346 2.666107 8.525874 7.851139 47 H 11.234539 11.094394 4.655269 12.600879 12.476672 48 H 9.697479 8.689222 4.628207 10.915643 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711901 8.835276 0.000000 24 C 7.860910 2.536322 9.745509 0.000000 25 C 2.089868 7.649843 5.229773 8.000708 0.000000 26 C 8.956959 3.029838 11.059243 1.403628 9.169880 27 C 7.984223 3.768230 9.670130 1.403630 7.769391 28 C 10.004153 4.411477 12.148411 2.425153 10.005271 29 C 9.140188 4.951302 10.892673 2.426029 8.734006 30 C 10.089587 5.212500 12.076069 2.799649 9.809688 31 C 11.325008 6.617337 13.335415 4.228188 10.895652 32 H 4.797987 4.233725 4.857402 5.688929 5.924693 33 H 3.247191 3.775442 6.101288 4.632144 3.889984 34 H 2.645731 4.498242 5.139477 5.982699 4.132621 35 H 6.304939 4.871674 5.719039 4.864289 6.452188 36 H 5.961841 5.803170 4.322751 6.375337 6.415584 37 H 6.876250 4.697687 5.948855 5.370262 7.496910 38 H 3.670967 5.579704 5.075817 5.536906 3.128997 39 H 4.553985 7.206643 3.374994 7.310131 4.102676 40 H 4.638242 8.531012 2.164101 9.965670 5.933374 41 H 5.519547 9.390194 2.146743 9.746187 5.203548 42 H 1.080768 6.923088 4.803484 8.248584 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443520 44 H 3.135220 8.478622 5.778384 8.579170 1.081218 45 H 9.135705 2.738508 11.322701 2.164574 9.573103 46 H 7.326346 4.029116 8.748946 2.148171 7.002326 47 H 10.886902 5.076503 13.148641 3.409850 10.947484 48 H 9.442673 5.892872 11.027644 3.411086 8.807714 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134504 8.076437 7.512866 8.386326 33 H 5.732453 4.912468 6.826559 6.151777 7.009398 34 H 7.025618 6.429318 8.245551 7.742234 8.564291 35 H 6.188031 4.660925 7.125908 5.841576 6.979953 36 H 7.661231 6.340443 8.715633 7.574497 8.680474 37 H 6.510341 5.573574 7.606839 6.817836 7.743612 38 H 6.875138 5.164585 7.722429 6.240689 7.449124 39 H 8.704196 6.881849 9.575605 7.946617 9.241726 40 H 11.150183 10.190968 12.375730 11.515065 12.545954 41 H 11.133135 9.364073 12.047987 10.426530 11.729436 42 H 9.279985 8.532239 10.409090 9.746133 10.623567 43 H 2.927461 4.311191 4.259347 5.312270 5.292577 44 H 9.751019 8.197503 10.478127 9.043644 10.156591 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324320 3.300742 0.000000 34 H 9.927269 2.577937 1.778457 0.000000 35 H 8.219190 3.061658 4.289981 4.727909 0.000000 36 H 9.955380 2.501116 4.743216 4.519873 1.775655 37 H 9.049445 2.483797 4.906070 4.855773 1.774296 38 H 8.614369 4.033245 2.566968 3.473979 3.487210 39 H 10.381478 4.310804 4.507702 4.621125 3.491363 40 H 13.895611 4.521078 6.125969 4.662367 6.452097 41 H 12.859540 5.808993 6.569866 6.159165 5.525979 42 H 11.906799 4.727139 3.640897 2.544184 6.712129 43 H 6.626586 5.172264 4.590861 5.263722 5.934397 44 H 11.148244 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842583 5.943777 7.048327 6.647922 46 H 4.597579 5.563234 4.414539 5.917188 3.817526 47 H 2.673750 8.957178 7.721308 9.091383 8.142049 48 H 2.673390 8.041718 6.638608 8.268473 6.066457 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983683 4.822041 0.000000 39 H 3.134731 4.672887 2.394300 0.000000 40 H 4.960390 6.180207 6.006814 4.954214 0.000000 41 H 4.505685 6.274827 4.731283 2.501032 4.303223 42 H 6.195810 7.016226 4.496618 5.224573 4.234972 43 H 6.849165 5.674820 6.556672 8.261326 9.376363 44 H 7.091789 8.242652 3.647722 4.459277 6.724885 45 H 7.970254 6.712409 7.409660 9.223319 11.207299 46 H 5.513788 4.974156 4.243861 5.854388 9.416670 47 H 9.700537 8.515494 8.757880 10.637967 13.290571 48 H 7.821985 7.237341 6.325784 7.910760 11.840343 41 42 43 44 45 41 H 0.000000 42 H 5.989449 0.000000 43 H 10.433085 7.587725 0.000000 44 H 5.408655 4.166922 9.274819 0.000000 45 H 11.589753 9.338254 2.281052 10.236607 0.000000 46 H 8.334831 7.936970 4.777703 7.401917 4.298911 47 H 13.105122 11.247254 4.716003 11.429503 2.459396 48 H 10.352026 10.137677 6.332125 8.997055 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354056765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811487577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3419 3128. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2810 2471. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001291 -0.000001736 -0.000001416 2 9 0.000000853 -0.000001222 0.000001066 3 9 -0.000000684 0.000000878 0.000002716 4 8 -0.000000559 0.000000763 0.000000572 5 7 0.000000252 -0.000000498 0.000002402 6 7 0.000000116 -0.000000176 -0.000001452 7 7 -0.000000156 0.000000196 0.000002686 8 7 0.000000217 -0.000000543 0.000004189 9 7 -0.000000829 0.000001238 -0.000003439 10 6 -0.000000059 0.000000024 0.000000605 11 6 0.000000164 -0.000000235 -0.000000639 12 6 0.000000521 -0.000000750 0.000001225 13 6 -0.000000230 0.000000251 0.000001154 14 6 -0.000000379 0.000000574 -0.000001272 15 6 0.000000460 -0.000000611 -0.000001119 16 6 0.000000240 -0.000000355 0.000001272 17 6 -0.000000794 0.000001114 0.000001557 18 6 0.000000545 -0.000000691 -0.000001868 19 6 0.000000111 -0.000000188 0.000001887 20 6 -0.000000987 0.000001345 0.000002023 21 6 0.000000637 -0.000000959 0.000003198 22 6 0.000001134 -0.000001589 -0.000001878 23 6 -0.000000542 0.000000669 0.000002251 24 6 0.000000286 -0.000000281 -0.000002220 25 6 -0.000000156 0.000000213 0.000003683 26 6 0.000000594 -0.000000753 -0.000002826 27 6 -0.000000377 0.000000585 -0.000001944 28 6 0.000000321 -0.000000355 -0.000003160 29 6 -0.000000629 0.000000982 -0.000002239 30 6 -0.000000306 0.000000517 -0.000002870 31 6 -0.000000635 0.000000912 -0.000003152 32 1 0.000000550 -0.000000741 -0.000000574 33 1 0.000000561 -0.000000810 0.000000891 34 1 0.000000960 -0.000001351 0.000001099 35 1 -0.000000752 0.000001073 -0.000001315 36 1 -0.000000576 0.000000841 -0.000000889 37 1 -0.000000216 0.000000357 -0.000002097 38 1 -0.000000608 0.000000825 0.000001303 39 1 -0.000001188 0.000001620 0.000001354 40 1 0.000000463 -0.000000699 0.000002019 41 1 -0.000001486 0.000002012 0.000002290 42 1 0.000001051 -0.000001512 0.000003084 43 1 0.000001562 -0.000002120 -0.000002240 44 1 -0.000000604 0.000000740 0.000004252 45 1 0.000001084 -0.000001429 -0.000003077 46 1 -0.000000658 0.000000946 -0.000001463 47 1 0.000000592 -0.000000730 -0.000003620 48 1 -0.000001155 0.000001658 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000016 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -4.59D-11 DEPred=-3.84D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.68146972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 -0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 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D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.222510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632345 2.627221 2 9 0 -3.562721 -1.019412 1.751018 3 9 0 -6.953497 -0.906471 -1.481413 4 8 0 -0.769917 0.276153 -1.203104 5 7 0 -2.139474 1.986225 0.764339 6 7 0 1.556502 -1.068159 0.257566 7 7 0 -1.855738 2.696826 -0.348907 8 7 0 -3.727054 3.486193 0.631631 9 7 0 8.614143 0.926797 -1.746326 10 6 0 -1.497961 -0.215949 -0.101457 11 6 0 -0.872966 -1.582239 0.305328 12 6 0 -1.382487 0.793796 1.068563 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802235 -2.535998 -0.888558 15 6 0 0.489484 -1.405518 0.914393 16 6 0 -3.934364 -0.804122 0.467453 17 6 0 -3.417747 -0.207603 -1.772132 18 6 0 2.656137 -0.963905 1.077844 19 6 0 -5.274462 -0.974732 0.158336 20 6 0 -4.752250 -0.367592 -2.134352 21 6 0 -3.261673 2.458878 1.325473 22 6 0 2.412126 -1.233161 2.402278 23 6 0 -5.660242 -0.748769 -1.156423 24 6 0 3.943317 -0.572075 0.491428 25 6 0 -2.836610 3.584771 -0.383104 26 6 0 5.139769 -0.644716 1.221766 27 6 0 3.983342 -0.109763 -0.833278 28 6 0 6.342748 -0.258757 0.652457 29 6 0 5.180924 0.277354 -1.414462 30 6 0 6.368274 0.205801 -0.671555 31 6 0 7.606051 0.602997 -1.263896 32 1 0 -1.530795 -2.008691 1.069478 33 1 0 -0.332076 1.063939 1.199517 34 1 0 -1.766379 0.383434 2.001137 35 1 0 -0.133943 -2.135030 -1.652028 36 1 0 -1.794036 -2.674781 -1.326895 37 1 0 -0.424275 -3.510955 -0.570056 38 1 0 -0.985782 1.225738 -1.277540 39 1 0 -2.686387 0.084297 -2.517590 40 1 0 -5.988678 -1.270811 0.917929 41 1 0 -5.088626 -0.201802 -3.152065 42 1 0 -3.687875 2.036006 2.224133 43 1 0 3.095440 -1.208779 3.239828 44 1 0 -2.900950 4.328229 -1.165513 45 1 0 5.137312 -1.016658 2.241315 46 1 0 3.057974 -0.056615 -1.396722 47 1 0 7.264295 -0.319290 1.222372 48 1 0 5.204664 0.636743 -2.438295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545406 4.266740 6.301803 0.000000 5 N 4.998328 3.468864 6.048629 2.944633 0.000000 6 N 2.562168 5.332843 8.687363 3.058261 4.821443 7 N 5.869577 4.597162 6.344562 2.787169 1.350844 8 N 7.094644 4.645482 5.845544 4.734476 2.188133 9 N 9.345175 12.817768 15.677452 9.422262 11.093517 10 C 3.815700 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105088 6.373536 2.395747 3.814271 12 C 3.593698 2.916657 6.358416 2.409080 1.444807 13 C 4.998474 2.372098 4.137929 2.423578 2.826795 14 C 3.952760 4.109462 6.391000 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982935 4.293932 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233378 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255433 9.944756 4.298642 5.639099 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557353 21 C 5.884140 3.517132 5.730075 4.167353 1.340747 22 C 1.712500 6.014036 10.144195 5.040061 5.810710 23 C 7.506175 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624125 11.079011 5.079912 6.604522 25 C 7.016466 5.126423 6.190823 3.986297 2.087577 26 C 4.702662 8.726617 12.394467 6.453867 7.753610 27 C 4.966885 8.028021 10.984957 4.783219 6.665915 28 C 6.077046 9.995186 13.481953 7.370159 8.774995 29 C 6.285577 9.388993 12.192215 5.954594 7.826598 30 C 6.759460 10.295371 13.392633 7.158301 8.809851 31 C 8.183992 11.681754 14.639203 8.382564 10.049991 32 H 2.797390 2.360486 6.093246 3.311205 4.052524 33 H 3.241207 3.883500 7.410339 2.566105 2.075254 34 H 3.293685 2.292898 6.379515 3.357321 2.058593 35 H 4.400851 4.958008 6.931435 2.533733 5.181286 36 H 4.822379 3.916892 5.456267 3.126045 5.120309 37 H 3.893475 4.630876 7.088347 3.855179 5.911134 38 H 5.144973 4.566560 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832429 40 H 6.973155 2.577306 2.611602 5.841861 5.044626 41 H 8.347284 5.199720 2.601035 4.762156 5.368722 42 H 5.781109 3.094363 5.749221 4.832961 2.128620 43 H 2.449356 6.825212 11.106874 6.073356 6.613653 44 H 7.958074 6.127100 6.627595 4.578431 3.128764 45 H 4.435177 8.713838 12.651423 6.959220 8.009392 46 H 4.893491 7.393839 10.047835 3.847204 5.988059 47 H 6.780615 10.862500 14.484504 8.413445 9.693093 48 H 7.109495 9.856989 12.293007 6.111574 8.124920 6 7 8 9 10 6 N 0.000000 7 N 5.117255 0.000000 8 N 6.985557 2.255301 0.000000 9 N 7.603008 10.710004 12.826158 0.000000 10 C 3.191380 2.945080 4.383164 10.308546 0.000000 11 C 2.483722 4.438948 5.825915 10.025457 1.556547 12 C 3.572429 2.419651 3.596791 10.386236 1.549796 13 C 4.631541 3.311428 4.125998 11.733798 1.531782 14 C 3.005293 5.365030 6.865299 10.069503 2.546800 15 C 1.297597 4.891341 6.464363 8.861670 2.529222 16 C 5.501215 4.152562 4.298457 12.859313 2.570148 17 C 5.440899 3.591817 4.417904 12.085277 2.544956 18 C 1.375836 5.982774 7.794076 6.859193 4.382548 19 C 6.832323 5.042352 4.745348 14.146975 3.860725 20 C 6.783245 4.579111 4.853179 13.434526 3.840059 21 C 6.065907 2.199278 1.324150 12.361967 3.507350 22 C 2.314976 6.420941 7.943364 7.767970 4.753125 23 C 7.360894 5.196004 4.986908 14.384491 4.326827 24 C 2.449015 6.709762 8.678928 5.391732 5.485057 25 C 6.431146 1.323528 1.353623 11.833974 4.039403 26 C 3.734808 7.910122 9.799654 4.832235 6.781905 27 C 2.828076 6.496646 8.632906 4.832435 5.530961 28 C 4.870238 8.772306 10.743649 3.509834 7.876988 29 C 4.212187 7.516905 9.686858 3.509830 6.824576 30 C 5.063535 8.599050 10.694620 2.592084 7.898135 31 C 6.457914 9.733795 11.846734 1.163544 9.214390 32 H 3.327943 4.925373 5.933719 10.930032 2.141516 33 H 2.999973 2.717625 4.209001 9.419747 2.165626 34 H 4.023518 3.298860 3.917513 11.049613 2.202773 35 H 2.764483 5.292404 7.051503 9.268909 2.819165 36 H 4.039536 5.460259 6.747591 11.021682 2.763189 37 H 3.252027 6.374522 7.830228 10.137566 3.497063 38 H 3.752561 1.945066 4.033505 9.616012 1.929756 39 H 5.199207 3.495494 4.751155 11.358109 2.709281 40 H 7.576733 5.867556 5.275035 15.005670 4.724237 41 H 7.518901 5.168298 5.456330 13.820843 4.711611 42 H 6.403649 3.227065 2.154215 12.974380 3.908375 43 H 3.358867 7.255820 8.682850 7.738120 5.766214 44 H 7.142481 2.102567 2.149698 12.021001 4.873412 45 H 4.093912 8.330784 10.071928 5.636192 7.082130 46 H 2.452409 5.729216 7.918479 5.653347 4.739161 47 H 5.836999 9.733492 11.646477 3.491131 8.862299 48 H 4.845972 7.645832 9.865059 3.491060 7.149341 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486855 17 C 3.561091 3.635194 1.395888 3.611514 4.890692 18 C 3.665200 4.404553 5.861331 4.277680 2.217233 19 C 4.445654 4.370775 2.449864 4.851223 5.829261 20 C 4.740912 4.791951 2.440275 4.675106 6.152066 21 C 4.803878 2.523854 3.402187 5.991624 5.401271 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528370 6.982788 5.318046 3.578056 25 C 5.570262 3.465740 4.006573 6.469774 6.135909 26 C 6.154007 6.680764 8.288422 6.583147 4.722123 27 C 5.200802 5.764160 6.971633 5.365764 4.115869 28 C 7.344292 7.807705 9.382834 7.655803 5.970290 29 C 6.562419 7.036369 8.237099 6.632474 5.501384 30 C 7.522429 7.965427 9.363147 7.679892 6.298551 31 C 8.895586 9.288196 10.656932 8.982953 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745510 1.088790 2.860912 4.219360 3.077382 35 H 2.164019 4.187900 3.522080 1.090998 2.739957 36 H 2.169371 4.235401 2.686578 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615208 4.907567 40 H 5.161664 5.049980 3.426969 5.635893 6.479564 41 H 5.624140 5.704418 3.426537 5.380064 7.007162 42 H 4.969630 2.862384 3.711721 6.238509 5.568648 43 H 4.949647 5.364375 7.153398 5.830689 3.498193 44 H 6.419480 4.448488 4.798621 7.183239 6.978317 45 H 6.339666 6.867377 8.570081 6.883510 4.849148 46 H 4.547174 5.149614 6.111833 4.615928 3.709168 47 H 8.285592 8.719487 10.374908 8.627788 6.868246 48 H 7.027726 7.464132 8.476823 6.967840 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751772 0.000000 19 C 1.385830 2.786141 7.983735 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440332 4.090188 6.840851 4.147675 4.709686 22 C 6.648726 7.243265 1.373378 8.011598 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881134 7.709851 1.467735 9.232580 9.085671 25 C 4.603357 4.080345 7.279773 5.198590 4.728395 26 C 9.106827 9.076650 2.508191 10.473587 10.449516 27 C 8.053825 7.461042 2.478592 9.350851 8.835715 28 C 10.293234 10.057261 3.777471 11.649736 11.440154 29 C 9.370147 8.619759 3.758572 10.646901 9.980088 30 C 10.414491 9.856387 4.267150 11.731823 11.230967 31 C 11.754094 11.065238 5.695663 13.054486 12.426880 32 H 2.755098 3.857363 4.315327 3.989273 4.830684 33 H 4.123354 4.468655 3.613360 5.446781 5.718558 34 H 2.909062 4.160998 4.714493 4.188936 5.155749 35 H 4.550463 3.809563 4.075326 5.572132 4.968424 36 H 3.361555 2.986911 5.339841 4.148427 3.837466 37 H 4.552372 4.617141 4.323421 5.521531 5.573072 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355178 1.084343 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651740 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348584 4.590957 7.110551 3.981120 5.089850 43 H 7.567559 8.279112 2.219712 8.922198 9.548594 44 H 5.484118 4.605306 7.995033 5.958819 5.139717 45 H 9.245921 9.484269 2.740926 10.618173 10.833798 46 H 7.275074 6.488351 2.666107 8.525881 7.851141 47 H 11.234541 11.094393 4.655270 12.600881 12.476670 48 H 9.697489 8.689227 4.628207 10.915650 10.012053 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711894 8.835277 0.000000 24 C 7.860927 2.536322 9.745510 0.000000 25 C 2.089868 7.649840 5.229769 8.000724 0.000000 26 C 8.956968 3.029838 11.059243 1.403628 9.169885 27 C 7.984257 3.768231 9.670133 1.403630 7.769427 28 C 10.004168 4.411477 12.148412 2.425153 10.005283 29 C 9.140226 4.951303 10.892676 2.426029 8.734046 30 C 10.089615 5.212501 12.076071 2.799649 9.809716 31 C 11.325041 6.617338 13.335417 4.228188 10.895685 32 H 4.797984 4.233725 4.857404 5.688928 5.924691 33 H 3.247193 3.775440 6.101288 4.632160 3.889984 34 H 2.645731 4.498244 5.139479 5.982712 4.132621 35 H 6.304935 4.871677 5.719032 4.864286 6.452186 36 H 5.961835 5.803171 4.322746 6.375334 6.415582 37 H 6.876246 4.697689 5.948853 5.370253 7.496908 38 H 3.670966 5.579697 5.075818 5.536911 3.128996 39 H 4.553979 7.206639 3.374994 7.310129 4.102672 40 H 4.638236 8.531015 2.164101 9.965674 5.933371 41 H 5.519540 9.390192 2.146743 9.746185 5.203542 42 H 1.080768 6.923092 4.803474 8.248602 3.149764 43 H 7.584810 1.081203 9.808190 2.945843 8.443517 44 H 3.135220 8.478619 5.778380 8.579185 1.081219 45 H 9.135702 2.738507 11.322701 2.164575 9.573095 46 H 7.326390 4.029117 8.748950 2.148171 7.002373 47 H 10.886911 5.076503 13.148642 3.409850 10.947489 48 H 9.442721 5.892874 11.027648 3.411086 8.807767 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386326 33 H 5.732459 4.912500 6.826570 6.151810 7.009421 34 H 7.025624 6.429342 8.245561 7.742260 8.564310 35 H 6.188035 4.660911 7.125908 5.841562 6.979946 36 H 7.661233 6.340431 8.715632 7.574485 8.680468 37 H 6.510341 5.573552 7.606834 6.817812 7.743597 38 H 6.875137 5.164603 7.722432 6.240708 7.449135 39 H 8.704193 6.881850 9.575603 7.946619 9.241726 40 H 11.150186 10.190974 12.375734 11.515072 12.545960 41 H 11.133132 9.364072 12.047984 10.426529 11.729434 42 H 9.279995 8.532272 10.409106 9.746170 10.623596 43 H 2.927460 4.311194 4.259347 5.312273 5.292579 44 H 9.751023 8.197539 10.478139 9.043686 10.156619 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324345 3.300741 0.000000 34 H 9.927290 2.577936 1.778456 0.000000 35 H 8.219181 3.061659 4.289985 4.727910 0.000000 36 H 9.955372 2.501115 4.743217 4.519873 1.775655 37 H 9.049428 2.483798 4.906072 4.855774 1.774296 38 H 8.614382 4.033245 2.566967 3.473979 3.487210 39 H 10.381478 4.310807 4.507701 4.621125 3.491358 40 H 13.895617 4.521079 6.125970 4.662369 6.452091 41 H 12.859537 5.808996 6.569865 6.159166 5.525972 42 H 11.906831 4.727135 3.640899 2.544183 6.712124 43 H 6.626588 5.172265 4.590858 5.263722 5.934400 44 H 11.148278 6.857774 4.779966 5.184239 7.047464 45 H 4.583062 6.842585 5.943772 7.048325 6.647932 46 H 4.597579 5.563232 4.414582 5.917218 3.817503 47 H 2.673750 8.957179 7.721314 9.091389 8.142052 48 H 2.673390 8.041716 6.638648 8.268504 6.066437 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134734 4.672888 2.394300 0.000000 40 H 4.960382 6.180204 6.006814 4.954214 0.000000 41 H 4.505685 6.274825 4.731283 2.501031 4.303223 42 H 6.195801 7.016221 4.496616 5.224566 4.234963 43 H 6.849167 5.674822 6.556664 8.261321 9.376367 44 H 7.091788 8.242651 3.647722 4.459272 6.724883 45 H 7.970262 6.712418 7.409652 9.223316 11.207301 46 H 5.513771 4.974123 4.243889 5.854391 9.416677 47 H 9.700539 8.515493 8.757878 10.637964 13.290575 48 H 7.821968 7.237310 6.325811 7.910763 11.840351 41 42 43 44 45 41 H 0.000000 42 H 5.989440 0.000000 43 H 10.433083 7.587728 0.000000 44 H 5.408650 4.166922 9.274814 0.000000 45 H 11.589751 9.338253 2.281048 10.236599 0.000000 46 H 8.334830 7.937011 4.777707 7.401966 4.298911 47 H 13.105119 11.247265 4.716002 11.429507 2.459395 48 H 10.352025 10.137722 6.332129 8.997112 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352206632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809637240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3575. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001216 -0.000001765 -0.000001508 2 9 0.000000813 -0.000001214 0.000000979 3 9 -0.000000718 0.000000871 0.000002721 4 8 -0.000000549 0.000000757 0.000000488 5 7 0.000000459 -0.000000669 0.000002312 6 7 0.000000211 -0.000000117 -0.000001370 7 7 -0.000000253 0.000000186 0.000002718 8 7 0.000000339 -0.000000329 0.000003923 9 7 -0.000000819 0.000001267 -0.000003448 10 6 0.000000011 -0.000000028 0.000000691 11 6 0.000000173 -0.000000111 -0.000000593 12 6 0.000000535 -0.000000687 0.000001202 13 6 -0.000000188 0.000000286 0.000001048 14 6 -0.000000375 0.000000490 -0.000001284 15 6 0.000000469 -0.000000650 -0.000001021 16 6 0.000000229 -0.000000419 0.000001572 17 6 -0.000000874 0.000001113 0.000001452 18 6 0.000000431 -0.000000758 -0.000001882 19 6 0.000000091 -0.000000184 0.000001893 20 6 -0.000001047 0.000001322 0.000002059 21 6 0.000000684 -0.000000967 0.000003184 22 6 0.000001216 -0.000001553 -0.000001939 23 6 -0.000000435 0.000000727 0.000002122 24 6 0.000000241 -0.000000289 -0.000002213 25 6 -0.000000370 0.000000218 0.000003869 26 6 0.000000707 -0.000000754 -0.000002837 27 6 -0.000000386 0.000000637 -0.000002027 28 6 0.000000290 -0.000000375 -0.000003170 29 6 -0.000000611 0.000000975 -0.000002166 30 6 -0.000000262 0.000000539 -0.000002899 31 6 -0.000000730 0.000000867 -0.000003103 32 1 0.000000545 -0.000000737 -0.000000573 33 1 0.000000552 -0.000000802 0.000000900 34 1 0.000000925 -0.000001400 0.000001109 35 1 -0.000000729 0.000001097 -0.000001328 36 1 -0.000000592 0.000000843 -0.000000896 37 1 -0.000000223 0.000000365 -0.000002094 38 1 -0.000000615 0.000000838 0.000001322 39 1 -0.000001161 0.000001613 0.000001374 40 1 0.000000457 -0.000000699 0.000002038 41 1 -0.000001478 0.000002005 0.000002313 42 1 0.000000990 -0.000001530 0.000003178 43 1 0.000001579 -0.000002106 -0.000002246 44 1 -0.000000585 0.000000692 0.000004286 45 1 0.000001070 -0.000001455 -0.000003062 46 1 -0.000000640 0.000000956 -0.000001451 47 1 0.000000579 -0.000000742 -0.000003620 48 1 -0.000001173 0.000001679 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004286 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000033 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 2.14D-11 DEPred=-2.22D-12 R=-9.62D+00 Trust test=-9.62D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.79719434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 -0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A75 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85326 0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00001 0.00001 3.00623 D9 0.01308 0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 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0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.151820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632385 2.627216 2 9 0 -3.562715 -1.019391 1.751029 3 9 0 -6.953510 -0.906456 -1.481382 4 8 0 -0.769920 0.276121 -1.203126 5 7 0 -2.139447 1.986224 0.764310 6 7 0 1.556494 -1.068166 0.257567 7 7 0 -1.855715 2.696810 -0.348948 8 7 0 -3.727004 3.486218 0.631608 9 7 0 8.614121 0.926870 -1.746299 10 6 0 -1.497959 -0.215964 -0.101468 11 6 0 -0.872972 -1.582253 0.305328 12 6 0 -1.382469 0.793792 1.068541 13 6 0 -2.971774 -0.418665 -0.466350 14 6 0 -0.802245 -2.536024 -0.888549 15 6 0 0.489479 -1.405536 0.914393 16 6 0 -3.934363 -0.804112 0.467464 17 6 0 -3.417756 -0.207623 -1.772131 18 6 0 2.656131 -0.963921 1.077845 19 6 0 -5.274465 -0.974713 0.158357 20 6 0 -4.752263 -0.367604 -2.134341 21 6 0 -3.261630 2.458903 1.325455 22 6 0 2.412124 -1.233195 2.402276 23 6 0 -5.660251 -0.748762 -1.156401 24 6 0 3.943308 -0.572075 0.491432 25 6 0 -2.836573 3.584770 -0.383141 26 6 0 5.139766 -0.644756 1.221756 27 6 0 3.983323 -0.109707 -0.833254 28 6 0 6.342741 -0.258779 0.652453 29 6 0 5.180902 0.277429 -1.414432 30 6 0 6.368258 0.205837 -0.671538 31 6 0 7.606032 0.603053 -1.263873 32 1 0 -1.530803 -2.008696 1.069482 33 1 0 -0.332055 1.063926 1.199488 34 1 0 -1.766361 0.383441 2.001120 35 1 0 -0.133947 -2.135068 -1.652021 36 1 0 -1.794046 -2.674802 -1.326889 37 1 0 -0.424295 -3.510981 -0.570037 38 1 0 -0.985777 1.225706 -1.277569 39 1 0 -2.686398 0.084263 -2.517597 40 1 0 -5.988679 -1.270778 0.917958 41 1 0 -5.088643 -0.201823 -3.152054 42 1 0 -3.687827 2.036048 2.224126 43 1 0 3.095439 -1.208818 3.239824 44 1 0 -2.900912 4.328220 -1.165557 45 1 0 5.137315 -1.016746 2.241288 46 1 0 3.057951 -0.056529 -1.396688 47 1 0 7.264294 -0.319343 1.222357 48 1 0 5.204634 0.636863 -2.438249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545424 4.266742 6.301802 0.000000 5 N 4.998350 3.468866 6.048631 2.944633 0.000000 6 N 2.562168 5.332833 8.687363 3.058257 4.821418 7 N 5.869602 4.597162 6.344561 2.787168 1.350844 8 N 7.094664 4.645493 5.845567 4.734482 2.188134 9 N 9.345173 12.817744 15.677449 9.422246 11.093449 10 C 3.815712 2.887984 5.669566 1.409198 2.451676 11 C 2.840249 3.105089 6.373537 2.395748 3.814270 12 C 3.593718 2.916658 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826798 14 C 3.952749 4.109470 6.391010 2.829870 4.997078 15 C 1.749150 4.155640 7.834980 2.982942 4.293928 16 C 5.235167 1.353516 3.594958 3.737844 3.331039 17 C 6.233384 3.618375 3.615863 2.751147 3.588952 18 C 2.536710 6.255421 9.944755 4.298646 5.639081 19 C 6.554956 2.338522 2.347892 4.869205 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557356 21 C 5.884157 3.517143 5.730092 4.167358 1.340747 22 C 1.712500 6.014028 10.144194 5.040075 5.810713 23 C 7.506174 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624110 11.079009 5.079909 6.604488 25 C 7.016489 5.126428 6.190833 3.986300 2.087577 26 C 4.702662 8.726607 12.394466 6.453872 7.753597 27 C 4.966884 8.027997 10.984954 4.783199 6.665843 28 C 6.077045 9.995172 13.481953 7.370159 8.774969 29 C 6.285576 9.388968 12.192212 5.954572 7.826520 30 C 6.759459 10.295350 13.392631 7.158289 8.809795 31 C 8.183990 11.681732 14.639201 8.382550 10.049928 32 H 2.797387 2.360486 6.093241 3.311205 4.052526 33 H 3.241233 3.883500 7.410340 2.566108 2.075254 34 H 3.293702 2.292896 6.379512 3.357321 2.058593 35 H 4.400840 4.958016 6.931453 2.533732 5.181287 36 H 4.822371 3.916906 5.456280 3.126036 5.120311 37 H 3.893456 4.630880 7.088353 3.855179 5.911134 38 H 5.144995 4.566561 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832431 40 H 6.973150 2.577306 2.611601 5.841861 5.044627 41 H 8.347288 5.199720 2.601035 4.762155 5.368726 42 H 5.781124 3.094380 5.749244 4.832968 2.128620 43 H 2.449357 6.825204 11.106872 6.073372 6.613660 44 H 7.958097 6.127104 6.627604 4.578433 3.128764 45 H 4.435177 8.713833 12.651423 6.959232 8.009404 46 H 4.893489 7.393811 10.047831 3.847170 5.987963 47 H 6.780615 10.862490 14.484504 8.413450 9.693080 48 H 7.109492 9.856959 12.293003 6.111543 8.124820 6 7 8 9 10 6 N 0.000000 7 N 5.117233 0.000000 8 N 6.985534 2.255300 0.000000 9 N 7.603008 10.709936 12.826070 0.000000 10 C 3.191370 2.945078 4.383171 10.308525 0.000000 11 C 2.483722 4.438946 5.825921 10.025458 1.556547 12 C 3.572405 2.419652 3.596792 10.386185 1.549796 13 C 4.631536 3.311428 4.126013 11.733784 1.531782 14 C 3.005302 5.365027 6.865311 10.069524 2.546801 15 C 1.297597 4.891340 6.464361 8.861670 2.529223 16 C 5.501209 4.152561 4.298473 12.859296 2.570149 17 C 5.440898 3.591817 4.417924 12.085272 2.544956 18 C 1.375835 5.982762 7.794054 6.859192 4.382543 19 C 6.832319 5.042350 4.745366 14.146962 3.860726 20 C 6.783246 4.579111 4.853202 13.434524 3.840060 21 C 6.065882 2.199277 1.324150 12.361886 3.507357 22 C 2.314976 6.420951 7.943363 7.767967 4.753130 23 C 7.360893 5.196003 4.986930 14.384485 4.326827 24 C 2.449016 6.709732 8.678887 5.391731 5.485046 25 C 6.431125 1.323528 1.353623 11.833893 4.039407 26 C 3.734806 7.910116 9.799635 4.832235 6.781902 27 C 2.828080 6.496572 8.632824 4.832434 5.530937 28 C 4.870237 8.772285 10.743613 3.509834 7.876980 29 C 4.212189 7.516823 9.686764 3.509829 6.824551 30 C 5.063536 8.598996 10.694550 2.592083 7.898118 31 C 6.457914 9.733733 11.846653 1.163544 9.214371 32 H 3.327943 4.925372 5.933726 10.930034 2.141515 33 H 2.999942 2.717628 4.208998 9.419687 2.165626 34 H 4.023495 3.298860 3.917513 11.049564 2.202772 35 H 2.764489 5.292402 7.051515 9.268929 2.819167 36 H 4.039542 5.460255 6.747607 11.021700 2.763188 37 H 3.252046 6.374520 7.830238 10.137607 3.497063 38 H 3.752551 1.945064 4.033509 9.615979 1.929756 39 H 5.199208 3.495494 4.751173 11.358108 2.709281 40 H 7.576728 5.867555 5.275052 15.005655 4.724238 41 H 7.518904 5.168298 5.456354 13.820848 4.711612 42 H 6.403625 3.227065 2.154214 12.974300 3.908384 43 H 3.358867 7.255834 8.682850 7.738115 5.766221 44 H 7.142460 2.102567 2.149697 12.020916 4.873415 45 H 4.093906 8.330803 10.071937 5.636192 7.082134 46 H 2.452416 5.729113 7.918374 5.653346 4.739128 47 H 5.836997 9.733485 11.646455 3.491131 8.862296 48 H 4.845975 7.645724 9.864939 3.491059 7.149309 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827330 4.486852 17 C 3.561091 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404536 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740913 4.791952 2.440275 4.675113 6.152068 21 C 4.803883 2.523855 3.402201 5.991634 5.401267 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074387 5.062535 2.795182 5.183269 6.522172 24 C 4.924596 5.528340 6.982782 5.318056 3.578056 25 C 5.570265 3.465741 4.006581 6.469780 6.135909 26 C 6.154004 6.680753 8.288421 6.583144 4.722121 27 C 5.200805 5.764102 6.971618 5.365794 4.115870 28 C 7.344291 7.807683 9.382830 7.655806 5.970288 29 C 6.562422 7.036308 8.237083 6.632505 5.501385 30 C 7.522430 7.965384 9.363136 7.679910 6.298551 31 C 8.895587 9.288148 10.656919 8.982973 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860910 4.219359 3.077375 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746291 3.881243 2.131195 3.615208 4.907571 40 H 5.161665 5.049979 3.426969 5.635904 6.479561 41 H 5.624141 5.704419 3.426537 5.380070 7.007165 42 H 4.969638 2.862386 3.711739 6.238524 5.568644 43 H 4.949647 5.364381 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798628 7.183244 6.978317 45 H 6.339660 6.867385 8.570084 6.883492 4.849143 46 H 4.547180 5.149537 6.111813 4.615974 3.709172 47 H 8.285589 8.719475 10.374907 8.627784 6.868244 48 H 7.027731 7.464057 8.476803 6.967883 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751774 0.000000 19 C 1.385830 2.786141 7.983729 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440347 4.090204 6.840828 4.147691 4.709704 22 C 6.648722 7.243270 1.373378 8.011594 8.524000 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881124 7.709851 1.467735 9.232572 9.085672 25 C 4.603364 4.080356 7.279757 5.198598 4.728407 26 C 9.106821 9.076653 2.508191 10.473582 10.449519 27 C 8.053809 7.461036 2.478592 9.350838 8.835712 28 C 10.293226 10.057263 3.777470 11.649729 11.440157 29 C 9.370130 8.619753 3.758572 10.646888 9.980085 30 C 10.414477 9.856385 4.267149 11.731813 11.230967 31 C 11.754078 11.065234 5.695662 13.054474 12.426880 32 H 2.755095 3.857359 4.315326 3.989270 4.830679 33 H 4.123354 4.468657 3.613339 5.446780 5.718560 34 H 2.909058 4.160996 4.714474 4.188932 5.155746 35 H 4.550475 3.809576 4.075326 5.572146 4.968440 36 H 3.361568 2.986912 5.339844 4.148442 3.837471 37 H 4.552376 4.617143 4.323431 5.521536 5.573075 38 H 3.982395 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651732 1.083858 3.414817 41 H 3.846560 2.167045 8.857447 3.404513 1.084608 42 H 3.348605 4.590977 7.110526 3.981144 5.089873 43 H 7.567555 8.279118 2.219712 8.922194 9.548598 44 H 5.484124 4.605315 7.995020 5.958826 5.139728 45 H 9.245919 9.484274 2.740924 10.618170 10.833802 46 H 7.275053 6.488340 2.666108 8.525866 7.851136 47 H 11.234536 11.094396 4.655269 12.600876 12.476674 48 H 9.697467 8.689216 4.628207 10.915634 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711911 8.835276 0.000000 24 C 7.860887 2.536322 9.745508 0.000000 25 C 2.089868 7.649846 5.229779 8.000689 0.000000 26 C 8.956948 3.029838 11.059242 1.403628 9.169874 27 C 7.984180 3.768229 9.670127 1.403630 7.769347 28 C 10.004133 4.411476 12.148410 2.425153 10.005256 29 C 9.140139 4.951300 10.892670 2.426028 8.733955 30 C 10.089550 5.212499 12.076067 2.799649 9.809652 31 C 11.324966 6.617336 13.335412 4.228187 10.895610 32 H 4.797991 4.233724 4.857399 5.688929 5.924695 33 H 3.247189 3.775444 6.101289 4.632124 3.889984 34 H 2.645731 4.498241 5.139475 5.982683 4.132621 35 H 6.304944 4.871671 5.719049 4.864293 6.452192 36 H 5.961850 5.803169 4.322758 6.375341 6.415587 37 H 6.876254 4.697684 5.948858 5.370274 7.496913 38 H 3.670969 5.579712 5.075817 5.536900 3.128998 39 H 4.553993 7.206647 3.374994 7.310132 4.102683 40 H 4.638251 8.531008 2.164101 9.965664 5.933378 41 H 5.519558 9.390198 2.146743 9.746189 5.203555 42 H 1.080768 6.923084 4.803498 8.248561 3.149764 43 H 7.584808 1.081203 9.808189 2.945841 8.443526 44 H 3.135220 8.478627 5.778389 8.579152 1.081218 45 H 9.135708 2.738510 11.322701 2.164574 9.573112 46 H 7.326292 4.029114 8.748941 2.148172 7.002267 47 H 10.886889 5.076504 13.148641 3.409850 10.947476 48 H 9.442612 5.892870 11.027640 3.411086 8.807647 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732445 4.912428 6.826544 6.151735 7.009369 34 H 7.025610 6.429288 8.245538 7.742203 8.564268 35 H 6.188027 4.660943 7.125908 5.841593 6.979961 36 H 7.661229 6.340456 8.715634 7.574512 8.680482 37 H 6.510342 5.573603 7.606845 6.817866 7.743631 38 H 6.875139 5.164562 7.722426 6.240664 7.449110 39 H 8.704199 6.881847 9.575607 7.946616 9.241726 40 H 11.150179 10.190960 12.375725 11.515057 12.545947 41 H 11.133138 9.364075 12.047990 10.426532 11.729438 42 H 9.279971 8.532197 10.409068 9.746086 10.623530 43 H 2.927462 4.311188 4.259347 5.312267 5.292574 44 H 9.751014 8.197458 10.478113 9.043593 10.156555 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324288 3.300743 0.000000 34 H 9.927243 2.577937 1.778457 0.000000 35 H 8.219200 3.061658 4.289977 4.727907 0.000000 36 H 9.955389 2.501117 4.743214 4.519874 1.775655 37 H 9.049466 2.483796 4.906068 4.855772 1.774296 38 H 8.614352 4.033244 2.566970 3.473979 3.487210 39 H 10.381478 4.310801 4.507703 4.621123 3.491369 40 H 13.895603 4.521077 6.125969 4.662365 6.452106 41 H 12.859542 5.808991 6.569868 6.159163 5.525988 42 H 11.906757 4.727146 3.640894 2.544184 6.712137 43 H 6.626583 5.172264 4.590866 5.263723 5.934393 44 H 11.148202 6.857777 4.779967 5.184239 7.047470 45 H 4.583062 6.842580 5.943783 7.048330 6.647910 46 H 4.597578 5.563238 4.414486 5.917150 3.817556 47 H 2.673750 8.957177 7.721300 9.091376 8.142044 48 H 2.673390 8.041721 6.638557 8.268434 6.066483 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134727 4.672887 2.394300 0.000000 40 H 4.960400 6.180211 6.006813 4.954214 0.000000 41 H 4.505688 6.274829 4.731283 2.501032 4.303223 42 H 6.195823 7.016233 4.496621 5.224583 4.234985 43 H 6.849164 5.674815 6.556682 8.261331 9.376359 44 H 7.091791 8.242655 3.647723 4.459283 6.724888 45 H 7.970245 6.712397 7.409670 9.223323 11.207296 46 H 5.513810 4.974197 4.243825 5.854383 9.416661 47 H 9.700534 8.515494 8.757881 10.637971 13.290567 48 H 7.822006 7.237381 6.325750 7.910756 11.840333 41 42 43 44 45 41 H 0.000000 42 H 5.989463 0.000000 43 H 10.433089 7.587721 0.000000 44 H 5.408662 4.166922 9.274826 0.000000 45 H 11.589756 9.338254 2.281057 10.236618 0.000000 46 H 8.334831 7.936919 4.777700 7.401857 4.298912 47 H 13.105126 11.247238 4.716003 11.429497 2.459396 48 H 10.352028 10.137620 6.332121 8.996985 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627989 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355677698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813108847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001404 -0.000001701 -0.000001212 2 9 0.000000902 -0.000001214 0.000001077 3 9 -0.000000683 0.000000886 0.000002694 4 8 -0.000000592 0.000000826 0.000000739 5 7 0.000000069 -0.000000345 0.000002521 6 7 0.000000095 -0.000000230 -0.000001534 7 7 -0.000000054 0.000000133 0.000002690 8 7 0.000000158 -0.000000768 0.000004409 9 7 -0.000000762 0.000001254 -0.000003453 10 6 -0.000000195 0.000000145 0.000000400 11 6 0.000000123 -0.000000431 -0.000000634 12 6 0.000000420 -0.000000784 0.000001195 13 6 -0.000000340 0.000000169 0.000001392 14 6 -0.000000397 0.000000687 -0.000001249 15 6 0.000000447 -0.000000567 -0.000001325 16 6 0.000000350 -0.000000264 0.000000917 17 6 -0.000000647 0.000001111 0.000001733 18 6 0.000000666 -0.000000596 -0.000001779 19 6 0.000000187 -0.000000189 0.000001928 20 6 -0.000000881 0.000001387 0.000001922 21 6 0.000000576 -0.000000908 0.000003173 22 6 0.000001060 -0.000001614 -0.000001949 23 6 -0.000000701 0.000000583 0.000002419 24 6 0.000000230 -0.000000300 -0.000002234 25 6 -0.000000019 0.000000275 0.000003501 26 6 0.000000486 -0.000000768 -0.000002799 27 6 -0.000000356 0.000000532 -0.000001827 28 6 0.000000405 -0.000000283 -0.000003302 29 6 -0.000000589 0.000001004 -0.000002281 30 6 -0.000000265 0.000000494 -0.000002817 31 6 -0.000000721 0.000000885 -0.000003131 32 1 0.000000548 -0.000000751 -0.000000590 33 1 0.000000603 -0.000000837 0.000000873 34 1 0.000001014 -0.000001290 0.000001132 35 1 -0.000000766 0.000001048 -0.000001319 36 1 -0.000000565 0.000000841 -0.000000888 37 1 -0.000000199 0.000000339 -0.000002096 38 1 -0.000000591 0.000000767 0.000001271 39 1 -0.000001237 0.000001631 0.000001311 40 1 0.000000453 -0.000000695 0.000001985 41 1 -0.000001496 0.000002016 0.000002275 42 1 0.000001128 -0.000001530 0.000003000 43 1 0.000001513 -0.000002147 -0.000002235 44 1 -0.000000609 0.000000764 0.000004242 45 1 0.000001090 -0.000001399 -0.000003091 46 1 -0.000000688 0.000000928 -0.000001459 47 1 0.000000571 -0.000000719 -0.000003622 48 1 -0.000001145 0.000001624 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004409 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000063 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -3.14D-11 DEPred=-1.15D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-6.14020617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.842137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632313 2.627224 2 9 0 -3.562726 -1.019428 1.751008 3 9 0 -6.953487 -0.906483 -1.481438 4 8 0 -0.769916 0.276180 -1.203087 5 7 0 -2.139495 1.986225 0.764363 6 7 0 1.556508 -1.068153 0.257564 7 7 0 -1.855756 2.696840 -0.348875 8 7 0 -3.727094 3.486173 0.631650 9 7 0 8.614162 0.926737 -1.746347 10 6 0 -1.497963 -0.215937 -0.101449 11 6 0 -0.872962 -1.582226 0.305327 12 6 0 -1.382500 0.793800 1.068581 13 6 0 -2.971770 -0.418650 -0.466351 14 6 0 -0.802226 -2.535977 -0.888566 15 6 0 0.489489 -1.405503 0.914392 16 6 0 -3.934364 -0.804131 0.467444 17 6 0 -3.417740 -0.207588 -1.772133 18 6 0 2.656142 -0.963893 1.077844 19 6 0 -5.274460 -0.974747 0.158319 20 6 0 -4.752241 -0.367583 -2.134361 21 6 0 -3.261707 2.458859 1.325488 22 6 0 2.412127 -1.233134 2.402280 23 6 0 -5.660235 -0.748775 -1.156439 24 6 0 3.943324 -0.572075 0.491424 25 6 0 -2.836640 3.584772 -0.383074 26 6 0 5.139772 -0.644682 1.221775 27 6 0 3.983358 -0.109810 -0.833297 28 6 0 6.342752 -0.258738 0.652460 29 6 0 5.180943 0.277292 -1.414486 30 6 0 6.368287 0.205772 -0.671568 31 6 0 7.606067 0.602951 -1.263913 32 1 0 -1.530788 -2.008688 1.069474 33 1 0 -0.332092 1.063950 1.199539 34 1 0 -1.766392 0.383429 2.001151 35 1 0 -0.133938 -2.134999 -1.652035 36 1 0 -1.794027 -2.674764 -1.326902 37 1 0 -0.424258 -3.510933 -0.570071 38 1 0 -0.985786 1.225763 -1.277517 39 1 0 -2.686380 0.084324 -2.517586 40 1 0 -5.988677 -1.270838 0.917906 41 1 0 -5.088612 -0.201786 -3.152074 42 1 0 -3.687912 2.035972 2.224140 43 1 0 3.095439 -1.208748 3.239831 44 1 0 -2.900981 4.328237 -1.165477 45 1 0 5.137308 -1.016585 2.241338 46 1 0 3.057994 -0.056687 -1.396751 47 1 0 7.264295 -0.319245 1.222386 48 1 0 5.204688 0.636643 -2.438332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771411 4.686015 0.000000 4 O 4.545391 4.266739 6.301803 0.000000 5 N 4.998310 3.468862 6.048628 2.944632 0.000000 6 N 2.562168 5.332851 8.687364 3.058264 4.821464 7 N 5.869557 4.597162 6.344564 2.787171 1.350844 8 N 7.094628 4.645473 5.845527 4.734471 2.188133 9 N 9.345176 12.817786 15.677454 9.422276 11.093571 10 C 3.815690 2.887982 5.669565 1.409197 2.451675 11 C 2.840250 3.105088 6.373535 2.395747 3.814272 12 C 3.593681 2.916656 6.358416 2.409079 1.444807 13 C 4.998469 2.372097 4.137929 2.423578 2.826794 14 C 3.952769 4.109457 6.390991 2.829875 4.997077 15 C 1.749152 4.155649 7.834980 2.982930 4.293935 16 C 5.235166 1.353516 3.594958 3.737843 3.331036 17 C 6.233372 3.618374 3.615863 2.751148 3.588946 18 C 2.536710 6.255442 9.944758 4.298639 5.639114 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394577 4.115330 2.358434 4.140122 4.557351 21 C 5.884124 3.517123 5.730062 4.167349 1.340747 22 C 1.712500 6.014041 10.144196 5.040050 5.810707 23 C 7.506174 3.595281 1.342758 4.996791 4.854412 24 C 3.975697 7.624137 11.079013 5.079915 6.604550 25 C 7.016447 5.126418 6.190817 3.986295 2.087576 26 C 4.702662 8.726625 12.394467 6.453863 7.753620 27 C 4.966886 8.028040 10.984961 4.783237 6.665975 28 C 6.077046 9.995196 13.481954 7.370159 8.775016 29 C 6.285579 9.389013 12.192219 5.954613 7.826663 30 C 6.759462 10.295387 13.392635 7.158311 8.809896 31 C 8.183993 11.681772 14.639205 8.382576 10.050042 32 H 2.797393 2.360486 6.093248 3.311205 4.052523 33 H 3.241186 3.883500 7.410339 2.566102 2.075254 34 H 3.293670 2.292901 6.379519 3.357321 2.058593 35 H 4.400860 4.958002 6.931421 2.533734 5.181286 36 H 4.822386 3.916882 5.456256 3.126052 5.120308 37 H 3.893490 4.630873 7.088342 3.855180 5.911134 38 H 5.144956 4.566560 6.340467 0.976651 2.465486 39 H 6.427104 4.495236 4.501501 2.331855 3.832427 40 H 6.973157 2.577306 2.611602 5.841861 5.044625 41 H 8.347280 5.199720 2.601035 4.762157 5.368720 42 H 5.781096 3.094349 5.749203 4.832955 2.128619 43 H 2.449355 6.825217 11.106875 6.073343 6.613647 44 H 7.958054 6.127096 6.627589 4.578430 3.128764 45 H 4.435177 8.713841 12.651424 6.959210 8.009382 46 H 4.893492 7.393862 10.047840 3.847234 5.988138 47 H 6.780615 10.862508 14.484504 8.413442 9.693104 48 H 7.109496 9.857012 12.293011 6.111601 8.125002 6 7 8 9 10 6 N 0.000000 7 N 5.117273 0.000000 8 N 6.985576 2.255301 0.000000 9 N 7.603008 10.710060 12.826230 0.000000 10 C 3.191388 2.945081 4.383158 10.308563 0.000000 11 C 2.483722 4.438949 5.825911 10.025456 1.556548 12 C 3.572448 2.419651 3.596790 10.386277 1.549796 13 C 4.631545 3.311429 4.125987 11.733810 1.531781 14 C 3.005286 5.365031 6.865290 10.069485 2.546800 15 C 1.297597 4.891342 6.464364 8.861670 2.529222 16 C 5.501221 4.152563 4.298445 12.859326 2.570147 17 C 5.440899 3.591818 4.417889 12.085281 2.544955 18 C 1.375836 5.982785 7.794093 6.859193 4.382552 19 C 6.832327 5.042353 4.745334 14.146986 3.860725 20 C 6.783245 4.579112 4.853162 13.434528 3.840059 21 C 6.065927 2.199278 1.324149 12.362031 3.507345 22 C 2.314975 6.420933 7.943364 7.767972 4.753121 23 C 7.360896 5.196006 4.986891 14.384496 4.326826 24 C 2.449015 6.709787 8.678960 5.391733 5.485065 25 C 6.431164 1.323528 1.353624 11.834041 4.039400 26 C 3.734810 7.910128 9.799669 4.832235 6.781907 27 C 2.828074 6.496708 8.632974 4.832436 5.530981 28 C 4.870239 8.772323 10.743677 3.509833 7.876994 29 C 4.212185 7.516972 9.686935 3.509830 6.824597 30 C 5.063535 8.599095 10.694678 2.592084 7.898149 31 C 6.457913 9.733847 11.846800 1.163544 9.214406 32 H 3.327942 4.925373 5.933713 10.930031 2.141517 33 H 2.999998 2.717622 4.209003 9.419794 2.165625 34 H 4.023537 3.298860 3.917513 11.049652 2.202775 35 H 2.764478 5.292405 7.051494 9.268893 2.819164 36 H 4.039531 5.460263 6.747579 11.021666 2.763190 37 H 3.252013 6.374524 7.830221 10.137533 3.497063 38 H 3.752570 1.945068 4.033503 9.616040 1.929757 39 H 5.199207 3.495494 4.751142 11.358112 2.709282 40 H 7.576737 5.867558 5.275022 15.005682 4.724237 41 H 7.518899 5.168299 5.456312 13.820841 4.711611 42 H 6.403668 3.227065 2.154215 12.974444 3.908367 43 H 3.358867 7.255809 8.682848 7.738124 5.766209 44 H 7.142498 2.102568 2.149698 12.021070 4.873410 45 H 4.093916 8.330767 10.071919 5.636190 7.082126 46 H 2.452403 5.729302 7.918566 5.653348 4.739190 47 H 5.837001 9.733497 11.646494 3.491130 8.862301 48 H 4.845968 7.645922 9.865159 3.491061 7.149368 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520792 2.520283 0.000000 14 C 1.529713 3.905708 3.060762 0.000000 15 C 1.502818 2.892239 3.854950 2.489408 0.000000 16 C 3.162894 3.070302 1.395404 3.827315 4.486856 17 C 3.561091 3.635193 1.395888 3.611510 4.890690 18 C 3.665200 4.404566 5.861333 4.277677 2.217233 19 C 4.445653 4.370776 2.449864 4.851215 5.829262 20 C 4.740911 4.791951 2.440275 4.675100 6.152065 21 C 4.803874 2.523854 3.402177 5.991616 5.401273 22 C 3.912913 4.504044 6.154574 4.781122 2.437224 23 C 5.074385 5.062535 2.795182 5.183252 6.522172 24 C 4.924596 5.528393 6.982794 5.318038 3.578056 25 C 5.570260 3.465739 4.006568 6.469771 6.135910 26 C 6.154009 6.680773 8.288424 6.583150 4.722125 27 C 5.200799 5.764208 6.971646 5.365739 4.115867 28 C 7.344294 7.807722 9.382838 7.655801 5.970291 29 C 6.562417 7.036418 8.237113 6.632449 5.501383 30 C 7.522429 7.965463 9.363156 7.679878 6.298551 31 C 8.895585 9.288234 10.656942 8.982936 7.708735 32 H 1.094772 2.806408 2.638827 2.154706 2.114095 33 H 2.845067 1.092469 3.455603 4.188159 2.618110 34 H 2.745512 1.088790 2.860915 4.219361 3.077388 35 H 2.164019 4.187902 3.522072 1.090998 2.739959 36 H 2.169370 4.235401 2.686574 1.093192 3.442218 37 H 2.165079 4.704693 4.007841 1.093086 2.733386 38 H 3.225357 2.418294 2.703002 3.786247 3.728868 39 H 3.746293 3.881243 2.131196 3.615207 4.907565 40 H 5.161663 5.049980 3.426969 5.635884 6.479566 41 H 5.624139 5.704418 3.426537 5.380058 7.007160 42 H 4.969623 2.862383 3.711707 6.238497 5.568651 43 H 4.949647 5.364370 7.153396 5.830693 3.498193 44 H 6.419478 4.448487 4.798617 7.183236 6.978317 45 H 6.339671 6.867369 8.570079 6.883525 4.849151 46 H 4.547170 5.149678 6.111851 4.615889 3.709165 47 H 8.285594 8.719495 10.374910 8.627791 6.868247 48 H 7.027722 7.464194 8.476841 6.967805 6.135489 16 17 18 19 20 16 C 0.000000 17 C 2.374545 0.000000 18 C 6.620641 6.751771 0.000000 19 C 1.385830 2.786141 7.983739 0.000000 20 C 2.762043 1.392013 8.096788 2.428527 0.000000 21 C 3.440321 4.090176 6.840869 4.147663 4.709673 22 C 6.648728 7.243261 1.373378 8.011601 8.523993 23 C 2.370378 2.387623 8.613967 1.388695 1.387837 24 C 7.881142 7.709852 1.467735 9.232586 9.085671 25 C 4.603352 4.080338 7.279786 5.198585 4.728387 26 C 9.106831 9.076648 2.508192 10.473590 10.449514 27 C 8.053839 7.461048 2.478592 9.350861 8.835718 28 C 10.293241 10.057260 3.777471 11.649741 11.440153 29 C 9.370162 8.619766 3.758572 10.646913 9.980091 30 C 10.414502 9.856391 4.267150 11.731832 11.230968 31 C 11.754106 11.065242 5.695663 13.054495 12.426882 32 H 2.755100 3.857367 4.315327 3.989275 4.830687 33 H 4.123354 4.468654 3.613377 5.446781 5.718557 34 H 2.909065 4.161000 4.714507 4.188939 5.155751 35 H 4.550454 3.809553 4.075326 5.572120 4.968412 36 H 3.361545 2.986910 5.339839 4.148416 3.837461 37 H 4.552368 4.617139 4.323414 5.521526 5.573068 38 H 3.982395 2.865928 4.858596 5.029572 4.178411 39 H 3.355177 1.084344 6.524447 3.870433 2.149154 40 H 2.154283 3.869951 8.651745 1.083858 3.414817 41 H 3.846559 2.167045 8.857439 3.404513 1.084608 42 H 3.348568 4.590942 7.110571 3.981103 5.089833 43 H 7.567560 8.279106 2.219712 8.922201 9.548590 44 H 5.484114 4.605299 7.995045 5.958814 5.139710 45 H 9.245922 9.484265 2.740927 10.618174 10.833795 46 H 7.275092 6.488360 2.666107 8.525894 7.851146 47 H 11.234546 11.094390 4.655270 12.600885 12.476667 48 H 9.697507 8.689236 4.628206 10.915664 10.012058 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711880 8.835277 0.000000 24 C 7.860960 2.536323 9.745513 0.000000 25 C 2.089868 7.649835 5.229762 8.000752 0.000000 26 C 8.956984 3.029837 11.059244 1.403628 9.169894 27 C 7.984321 3.768233 9.670139 1.403630 7.769493 28 C 10.004196 4.411477 12.148414 2.425153 10.005306 29 C 9.140297 4.951306 10.892682 2.426029 8.734121 30 C 10.089668 5.212503 12.076075 2.799650 9.809768 31 C 11.325100 6.617340 13.335422 4.228189 10.895745 32 H 4.797978 4.233726 4.857407 5.688928 5.924689 33 H 3.247195 3.775436 6.101288 4.632190 3.889983 34 H 2.645732 4.498244 5.139482 5.982735 4.132621 35 H 6.304927 4.871682 5.719019 4.864280 6.452181 36 H 5.961823 5.803174 4.322737 6.375328 6.415578 37 H 6.876240 4.697693 5.948848 5.370236 7.496905 38 H 3.670964 5.579686 5.075819 5.536922 3.128995 39 H 4.553969 7.206632 3.374994 7.310128 4.102664 40 H 4.638225 8.531020 2.164101 9.965681 5.933367 41 H 5.519527 9.390188 2.146744 9.746182 5.203533 42 H 1.080768 6.923097 4.803456 8.248635 3.149764 43 H 7.584810 1.081203 9.808190 2.945844 8.443508 44 H 3.135220 8.478612 5.778375 8.579213 1.081219 45 H 9.135696 2.738505 11.322701 2.164575 9.573081 46 H 7.326471 4.029120 8.748957 2.148171 7.002462 47 H 10.886928 5.076503 13.148642 3.409850 10.947499 48 H 9.442810 5.892876 11.027656 3.411087 8.807866 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810292 6.134499 8.076439 7.512861 8.386324 33 H 5.732469 4.912560 6.826591 6.151870 7.009464 34 H 7.025634 6.429386 8.245578 7.742305 8.564344 35 H 6.188041 4.660885 7.125909 5.841535 6.979933 36 H 7.661236 6.340411 8.715631 7.574463 8.680456 37 H 6.510340 5.573509 7.606825 6.817767 7.743569 38 H 6.875135 5.164638 7.722437 6.240745 7.449157 39 H 8.704189 6.881855 9.575600 7.946624 9.241727 40 H 11.150192 10.190986 12.375741 11.515084 12.545970 41 H 11.133128 9.364071 12.047980 10.426528 11.729431 42 H 9.280013 8.532333 10.409136 9.746238 10.623648 43 H 2.927459 4.311199 4.259348 5.312279 5.292583 44 H 9.751031 8.197606 10.478160 9.043763 10.156673 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324391 3.300741 0.000000 34 H 9.927327 2.577935 1.778456 0.000000 35 H 8.219166 3.061659 4.289990 4.727912 0.000000 36 H 9.955357 2.501114 4.743220 4.519872 1.775655 37 H 9.049396 2.483799 4.906074 4.855776 1.774296 38 H 8.614408 4.033245 2.566964 3.473980 3.487209 39 H 10.381480 4.310810 4.507699 4.621127 3.491351 40 H 13.895628 4.521081 6.125970 4.662372 6.452080 41 H 12.859535 5.808999 6.569864 6.159168 5.525959 42 H 11.906891 4.727125 3.640902 2.544183 6.712113 43 H 6.626592 5.172265 4.590851 5.263720 5.934406 44 H 11.148341 6.857773 4.779965 5.184239 7.047459 45 H 4.583061 6.842590 5.943762 7.048319 6.647950 46 H 4.597579 5.563227 4.414661 5.917274 3.817458 47 H 2.673749 8.957181 7.721324 9.091399 8.142059 48 H 2.673390 8.041711 6.638722 8.268560 6.066399 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983692 4.822041 0.000000 39 H 3.134739 4.672888 2.394300 0.000000 40 H 4.960369 6.180199 6.006814 4.954214 0.000000 41 H 4.505682 6.274822 4.731283 2.501031 4.303223 42 H 6.195784 7.016211 4.496613 5.224554 4.234945 43 H 6.849169 5.674828 6.556651 8.261314 9.376372 44 H 7.091786 8.242648 3.647721 4.459265 6.724879 45 H 7.970276 6.712437 7.409639 9.223310 11.207304 46 H 5.513738 4.974062 4.243943 5.854399 9.416691 47 H 9.700543 8.515493 8.757877 10.637960 13.290580 48 H 7.821937 7.237252 6.325862 7.910771 11.840365 41 42 43 44 45 41 H 0.000000 42 H 5.989424 0.000000 43 H 10.433078 7.587733 0.000000 44 H 5.408641 4.166922 9.274804 0.000000 45 H 11.589747 9.338251 2.281040 10.236582 0.000000 46 H 8.334831 7.937086 4.777712 7.402056 4.298911 47 H 13.105114 11.247285 4.716001 11.429515 2.459394 48 H 10.352025 10.137807 6.332135 8.997217 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0627983 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349378785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0806808995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1538 434. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001102 -0.000001808 -0.000001745 2 9 0.000000754 -0.000001231 0.000000989 3 9 -0.000000751 0.000000855 0.000002732 4 8 -0.000000484 0.000000696 0.000000285 5 7 0.000000440 -0.000000848 0.000002360 6 7 0.000000293 -0.000000032 -0.000001322 7 7 -0.000000196 0.000000217 0.000002637 8 7 0.000000456 -0.000000198 0.000003793 9 7 -0.000000938 0.000001239 -0.000003416 10 6 0.000000105 -0.000000200 0.000000924 11 6 0.000000146 0.000000137 -0.000000631 12 6 0.000000680 -0.000000638 0.000001207 13 6 -0.000000128 0.000000372 0.000000770 14 6 -0.000000357 0.000000341 -0.000001316 15 6 0.000000484 -0.000000708 -0.000000724 16 6 0.000000083 -0.000000497 0.000001850 17 6 -0.000000940 0.000001108 0.000001361 18 6 0.000000237 -0.000000884 -0.000002019 19 6 0.000000073 -0.000000183 0.000001883 20 6 -0.000001187 0.000001279 0.000002137 21 6 0.000000827 -0.000001023 0.000003144 22 6 0.000001277 -0.000001531 -0.000001795 23 6 -0.000000238 0.000000816 0.000001995 24 6 0.000000378 -0.000000256 -0.000002186 25 6 -0.000000663 0.000000259 0.000004053 26 6 0.000000821 -0.000000739 -0.000002856 27 6 -0.000000435 0.000000703 -0.000002185 28 6 0.000000141 -0.000000487 -0.000002934 29 6 -0.000000696 0.000000939 -0.000002119 30 6 -0.000000320 0.000000571 -0.000002993 31 6 -0.000000504 0.000000938 -0.000003181 32 1 0.000000569 -0.000000727 -0.000000549 33 1 0.000000518 -0.000000766 0.000000925 34 1 0.000000866 -0.000001472 0.000001068 35 1 -0.000000711 0.000001127 -0.000001320 36 1 -0.000000588 0.000000846 -0.000000889 37 1 -0.000000243 0.000000395 -0.000002096 38 1 -0.000000634 0.000000900 0.000001358 39 1 -0.000001119 0.000001605 0.000001420 40 1 0.000000465 -0.000000703 0.000002060 41 1 -0.000001480 0.000002005 0.000002311 42 1 0.000000927 -0.000001468 0.000003194 43 1 0.000001639 -0.000002068 -0.000002262 44 1 -0.000000564 0.000000673 0.000004275 45 1 0.000001059 -0.000001476 -0.000003051 46 1 -0.000000602 0.000000964 -0.000001454 47 1 0.000000623 -0.000000748 -0.000003601 48 1 -0.000001187 0.000001710 -0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004275 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000080 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 5.68D-11 DEPred=-3.84D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-8.69411057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47084 0.52916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 -0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 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-0.00251 D99 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13177 0.00000 0.00000 -0.00000 0.00000 -3.13177 D102 0.02236 0.00000 0.00000 -0.00000 0.00000 0.02236 D103 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D104 -3.12124 0.00000 0.00000 -0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 -0.00000 0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 -0.00000 0.00000 -0.00000 3.13909 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 0.00000 -0.00000 0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 -0.00000 0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.559248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632353 2.627219 2 9 0 -3.562719 -1.019409 1.751019 3 9 0 -6.953501 -0.906468 -1.481407 4 8 0 -0.769918 0.276148 -1.203109 5 7 0 -2.139469 1.986224 0.764335 6 7 0 1.556500 -1.068160 0.257565 7 7 0 -1.855734 2.696823 -0.348915 8 7 0 -3.727044 3.486198 0.631630 9 7 0 8.614140 0.926809 -1.746320 10 6 0 -1.497961 -0.215952 -0.101460 11 6 0 -0.872967 -1.582241 0.305326 12 6 0 -1.382483 0.793795 1.068559 13 6 0 -2.971773 -0.418658 -0.466351 14 6 0 -0.802236 -2.536003 -0.888558 15 6 0 0.489483 -1.405521 0.914392 16 6 0 -3.934364 -0.804121 0.467455 17 6 0 -3.417749 -0.207607 -1.772132 18 6 0 2.656136 -0.963908 1.077844 19 6 0 -5.274463 -0.974729 0.158340 20 6 0 -4.752253 -0.367594 -2.134350 21 6 0 -3.261663 2.458883 1.325472 22 6 0 2.412125 -1.233168 2.402278 23 6 0 -5.660244 -0.748768 -1.156418 24 6 0 3.943315 -0.572075 0.491428 25 6 0 -2.836604 3.584771 -0.383109 26 6 0 5.139768 -0.644719 1.221766 27 6 0 3.983340 -0.109758 -0.833275 28 6 0 6.342746 -0.258757 0.652458 29 6 0 5.180921 0.277363 -1.414458 30 6 0 6.368271 0.205807 -0.671551 31 6 0 7.606048 0.603006 -1.263891 32 1 0 -1.530796 -2.008693 1.069477 33 1 0 -0.332072 1.063936 1.199510 34 1 0 -1.766375 0.383435 2.001134 35 1 0 -0.133943 -2.135036 -1.652028 36 1 0 -1.794037 -2.674784 -1.326896 37 1 0 -0.424278 -3.510959 -0.570054 38 1 0 -0.985782 1.225732 -1.277546 39 1 0 -2.686390 0.084291 -2.517592 40 1 0 -5.988678 -1.270806 0.917934 41 1 0 -5.088630 -0.201805 -3.152063 42 1 0 -3.687864 2.036015 2.224135 43 1 0 3.095439 -1.208787 3.239827 44 1 0 -2.900944 4.328228 -1.165519 45 1 0 5.137311 -1.016666 2.241313 46 1 0 3.057972 -0.056607 -1.396719 47 1 0 7.264293 -0.319292 1.222373 48 1 0 5.204660 0.636756 -2.438289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545409 4.266741 6.301803 0.000000 5 N 4.998332 3.468864 6.048630 2.944633 0.000000 6 N 2.562168 5.332841 8.687364 3.058261 4.821439 7 N 5.869582 4.597162 6.344562 2.787169 1.350844 8 N 7.094647 4.645485 5.845551 4.734478 2.188133 9 N 9.345174 12.817763 15.677452 9.422260 11.093504 10 C 3.815702 2.887983 5.669566 1.409198 2.451675 11 C 2.840249 3.105088 6.373537 2.395747 3.814271 12 C 3.593701 2.916657 6.358416 2.409080 1.444807 13 C 4.998475 2.372098 4.137929 2.423578 2.826796 14 C 3.952758 4.109464 6.391002 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233378 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255430 9.944756 4.298643 5.639095 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394581 4.115331 2.358433 4.140122 4.557354 21 C 5.884142 3.517135 5.730080 4.167355 1.340747 22 C 1.712500 6.014033 10.144194 5.040064 5.810710 23 C 7.506174 3.595281 1.342758 4.996791 4.854414 24 C 3.975697 7.624122 11.079011 5.079912 6.604516 25 C 7.016470 5.126424 6.190826 3.986299 2.087577 26 C 4.702662 8.726614 12.394467 6.453868 7.753605 27 C 4.966885 8.028017 10.984958 4.783217 6.665905 28 C 6.077045 9.995182 13.481954 7.370159 8.774988 29 C 6.285577 9.388989 12.192216 5.954592 7.826587 30 C 6.759460 10.295367 13.392633 7.158300 8.809841 31 C 8.183991 11.681750 14.639204 8.382562 10.049980 32 H 2.797390 2.360486 6.093244 3.311205 4.052524 33 H 3.241212 3.883500 7.410339 2.566106 2.075254 34 H 3.293687 2.292898 6.379515 3.357321 2.058593 35 H 4.400849 4.958010 6.931440 2.533733 5.181287 36 H 4.822378 3.916895 5.456270 3.126043 5.120310 37 H 3.893471 4.630877 7.088348 3.855179 5.911134 38 H 5.144978 4.566560 6.340466 0.976652 2.465486 39 H 6.427112 4.495236 4.501501 2.331853 3.832429 40 H 6.973153 2.577306 2.611602 5.841861 5.044626 41 H 8.347284 5.199720 2.601035 4.762156 5.368723 42 H 5.781110 3.094367 5.749228 4.832963 2.128620 43 H 2.449356 6.825209 11.106873 6.073359 6.613654 44 H 7.958078 6.127101 6.627597 4.578432 3.128764 45 H 4.435177 8.713835 12.651423 6.959222 8.009391 46 H 4.893491 7.393835 10.047836 3.847201 5.988046 47 H 6.780615 10.862497 14.484504 8.413446 9.693088 48 H 7.109494 9.856984 12.293008 6.111571 8.124906 6 7 8 9 10 6 N 0.000000 7 N 5.117251 0.000000 8 N 6.985553 2.255300 0.000000 9 N 7.603008 10.709993 12.826142 0.000000 10 C 3.191378 2.945079 4.383166 10.308543 0.000000 11 C 2.483722 4.438947 5.825917 10.025457 1.556547 12 C 3.572424 2.419651 3.596791 10.386227 1.549796 13 C 4.631540 3.311428 4.126003 11.733796 1.531782 14 C 3.005295 5.365029 6.865302 10.069506 2.546801 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501214 4.152561 4.298462 12.859310 2.570148 17 C 5.440899 3.591817 4.417910 12.085277 2.544956 18 C 1.375836 5.982772 7.794071 6.859193 4.382547 19 C 6.832323 5.042351 4.745353 14.146973 3.860725 20 C 6.783246 4.579111 4.853186 13.434527 3.840059 21 C 6.065902 2.199277 1.324150 12.361952 3.507352 22 C 2.314976 6.420943 7.943362 7.767969 4.753126 23 C 7.360894 5.196004 4.986914 14.384491 4.326827 24 C 2.449015 6.709757 8.678920 5.391732 5.485055 25 C 6.431143 1.323528 1.353623 11.833961 4.039404 26 C 3.734808 7.910120 9.799648 4.832235 6.781904 27 C 2.828077 6.496637 8.632894 4.832435 5.530958 28 C 4.870238 8.772301 10.743639 3.509834 7.876986 29 C 4.212187 7.516894 9.686844 3.509829 6.824573 30 C 5.063535 8.599042 10.694608 2.592083 7.898133 31 C 6.457914 9.733785 11.846720 1.163544 9.214387 32 H 3.327943 4.925373 5.933721 10.930032 2.141516 33 H 2.999967 2.717625 4.209000 9.419735 2.165626 34 H 4.023513 3.298860 3.917513 11.049604 2.202773 35 H 2.764484 5.292404 7.051507 9.268912 2.819165 36 H 4.039537 5.460258 6.747596 11.021685 2.763189 37 H 3.252031 6.374522 7.830231 10.137573 3.497063 38 H 3.752560 1.945066 4.033507 9.616007 1.929756 39 H 5.199208 3.495493 4.751161 11.358111 2.709281 40 H 7.576732 5.867556 5.275040 15.005667 4.724237 41 H 7.518902 5.168297 5.456337 13.820846 4.711611 42 H 6.403644 3.227065 2.154215 12.974365 3.908378 43 H 3.358867 7.255823 8.682848 7.738119 5.766216 44 H 7.142478 2.102567 2.149698 12.020987 4.873413 45 H 4.093911 8.330784 10.071924 5.636191 7.082130 46 H 2.452409 5.729204 7.918466 5.653347 4.739157 47 H 5.836999 9.733489 11.646469 3.491131 8.862298 48 H 4.845972 7.645818 9.865043 3.491060 7.149337 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060767 0.000000 15 C 1.502818 2.892234 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486854 17 C 3.561091 3.635194 1.395888 3.611515 4.890693 18 C 3.665200 4.404549 5.861330 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851225 5.829260 20 C 4.740912 4.791952 2.440275 4.675108 6.152067 21 C 4.803879 2.523854 3.402192 5.991627 5.401269 22 C 3.912913 4.504047 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183262 6.522172 24 C 4.924596 5.528364 6.982787 5.318048 3.578056 25 C 5.570263 3.465740 4.006575 6.469776 6.135909 26 C 6.154007 6.680760 8.288422 6.583148 4.722123 27 C 5.200802 5.764151 6.971632 5.365768 4.115869 28 C 7.344292 7.807699 9.382833 7.655805 5.970290 29 C 6.562420 7.036359 8.237097 6.632478 5.501384 30 C 7.522430 7.965420 9.363145 7.679895 6.298551 31 C 8.895586 9.288187 10.656930 8.982956 7.708735 32 H 1.094772 2.806409 2.638824 2.154706 2.114095 33 H 2.845064 1.092469 3.455604 4.188155 2.618103 34 H 2.745509 1.088790 2.860912 4.219360 3.077380 35 H 2.164019 4.187899 3.522082 1.090998 2.739957 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615208 4.907568 40 H 5.161664 5.049980 3.426969 5.635895 6.479563 41 H 5.624140 5.704418 3.426537 5.380065 7.007163 42 H 4.969632 2.862384 3.711727 6.238513 5.568647 43 H 4.949647 5.364376 7.153399 5.830689 3.498193 44 H 6.419480 4.448488 4.798623 7.183241 6.978317 45 H 6.339666 6.867375 8.570081 6.883509 4.849147 46 H 4.547175 5.149604 6.111832 4.615933 3.709169 47 H 8.285592 8.719482 10.374908 8.627788 6.868246 48 H 7.027726 7.464121 8.476821 6.967846 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620634 6.751773 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440336 4.090193 6.840846 4.147680 4.709692 22 C 6.648725 7.243266 1.373378 8.011597 8.523997 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881132 7.709851 1.467735 9.232579 9.085672 25 C 4.603359 4.080348 7.279770 5.198592 4.728398 26 C 9.106825 9.076651 2.508191 10.473585 10.449517 27 C 8.053823 7.461042 2.478592 9.350850 8.835716 28 C 10.293232 10.057262 3.777471 11.649734 11.440155 29 C 9.370145 8.619760 3.758572 10.646900 9.980089 30 C 10.414489 9.856388 4.267150 11.731822 11.230968 31 C 11.754091 11.065239 5.695663 13.054484 12.426881 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613356 5.446781 5.718558 34 H 2.909061 4.160997 4.714488 4.188935 5.155748 35 H 4.550466 3.809566 4.075326 5.572135 4.968428 36 H 3.361558 2.986912 5.339842 4.148431 3.837467 37 H 4.552373 4.617142 4.323423 5.521532 5.573073 38 H 3.982395 2.865928 4.858595 5.029571 4.178410 39 H 3.355177 1.084343 6.524452 3.870433 2.149154 40 H 2.154283 3.869951 8.651738 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348590 4.590963 7.110545 3.981128 5.089857 43 H 7.567557 8.279113 2.219712 8.922197 9.548594 44 H 5.484120 4.605308 7.995031 5.958821 5.139720 45 H 9.245919 9.484269 2.740925 10.618171 10.833799 46 H 7.275072 6.488351 2.666107 8.525879 7.851142 47 H 11.234540 11.094393 4.655269 12.600880 12.476671 48 H 9.697486 8.689227 4.628207 10.915649 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854387 0.000000 23 C 4.711899 8.835276 0.000000 24 C 7.860919 2.536322 9.745510 0.000000 25 C 2.089868 7.649841 5.229772 8.000718 0.000000 26 C 8.956961 3.029838 11.059243 1.403628 9.169881 27 C 7.984246 3.768231 9.670133 1.403630 7.769416 28 C 10.004159 4.411477 12.148412 2.425153 10.005277 29 C 9.140212 4.951303 10.892676 2.426029 8.734033 30 C 10.089603 5.212501 12.076071 2.799649 9.809705 31 C 11.325027 6.617338 13.335417 4.228188 10.895672 32 H 4.797986 4.233725 4.857403 5.688928 5.924692 33 H 3.247191 3.775440 6.101288 4.632153 3.889984 34 H 2.645731 4.498242 5.139478 5.982706 4.132621 35 H 6.304938 4.871676 5.719036 4.864287 6.452188 36 H 5.961839 5.803171 4.322749 6.375335 6.415584 37 H 6.876248 4.697688 5.948854 5.370257 7.496910 38 H 3.670967 5.579701 5.075818 5.536910 3.128997 39 H 4.553983 7.206641 3.374994 7.310131 4.102675 40 H 4.638241 8.531013 2.164101 9.965672 5.933373 41 H 5.519546 9.390193 2.146743 9.746187 5.203546 42 H 1.080768 6.923088 4.803482 8.248593 3.149764 43 H 7.584808 1.081203 9.808189 2.945843 8.443518 44 H 3.135220 8.478620 5.778383 8.579180 1.081219 45 H 9.135698 2.738507 11.322700 2.164575 9.573094 46 H 7.326377 4.029117 8.748950 2.148171 7.002361 47 H 10.886903 5.076503 13.148641 3.409850 10.947484 48 H 9.442705 5.892873 11.027648 3.411086 8.807751 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512865 8.386326 33 H 5.732454 4.912489 6.826564 6.151798 7.009412 34 H 7.025619 6.429334 8.245555 7.742250 8.564302 35 H 6.188034 4.660915 7.125909 5.841566 6.979948 36 H 7.661234 6.340434 8.715633 7.574489 8.680470 37 H 6.510343 5.573559 7.606837 6.817820 7.743603 38 H 6.875137 5.164599 7.722431 6.240703 7.449132 39 H 8.704195 6.881852 9.575604 7.946620 9.241728 40 H 11.150184 10.190972 12.375732 11.515070 12.545957 41 H 11.133134 9.364074 12.047986 10.426531 11.729436 42 H 9.279987 8.532260 10.409096 9.746156 10.623583 43 H 2.927460 4.311194 4.259347 5.312273 5.292579 44 H 9.751020 8.197528 10.478133 9.043673 10.156609 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324334 3.300742 0.000000 34 H 9.927281 2.577936 1.778457 0.000000 35 H 8.219184 3.061659 4.289983 4.727909 0.000000 36 H 9.955374 2.501115 4.743217 4.519873 1.775655 37 H 9.049434 2.483797 4.906071 4.855773 1.774296 38 H 8.614378 4.033245 2.566968 3.473979 3.487210 39 H 10.381480 4.310805 4.507701 4.621125 3.491361 40 H 13.895615 4.521078 6.125969 4.662368 6.452095 41 H 12.859540 5.808995 6.569866 6.159165 5.525976 42 H 11.906816 4.727138 3.640897 2.544183 6.712128 43 H 6.626587 5.172264 4.590859 5.263721 5.934399 44 H 11.148266 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842585 5.943770 7.048322 6.647930 46 H 4.597579 5.563232 4.414569 5.917209 3.817508 47 H 2.673750 8.957179 7.721308 9.091384 8.142052 48 H 2.673390 8.041716 6.638635 8.268493 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134733 4.672888 2.394300 0.000000 40 H 4.960386 6.180206 6.006814 4.954214 0.000000 41 H 4.505685 6.274826 4.731283 2.501032 4.303223 42 H 6.195807 7.016224 4.496618 5.224571 4.234970 43 H 6.849166 5.674821 6.556668 8.261324 9.376364 44 H 7.091789 8.242652 3.647722 4.459275 6.724884 45 H 7.970261 6.712418 7.409654 9.223317 11.207299 46 H 5.513775 4.974132 4.243882 5.854392 9.416675 47 H 9.700539 8.515496 8.757878 10.637966 13.290572 48 H 7.821973 7.237320 6.325803 7.910764 11.840349 41 42 43 44 45 41 H 0.000000 42 H 5.989447 0.000000 43 H 10.433084 7.587725 0.000000 44 H 5.408653 4.166922 9.274816 0.000000 45 H 11.589753 9.338247 2.281048 10.236598 0.000000 46 H 8.334833 7.936998 4.777706 7.401953 4.298911 47 H 13.105121 11.247255 4.716001 11.429502 2.459395 48 H 10.352028 10.137707 6.332128 8.997096 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1352296315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0809727114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2726 1978. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001255 -0.000001731 -0.000001455 2 9 0.000000863 -0.000001234 0.000001108 3 9 -0.000000625 0.000000881 0.000002738 4 8 -0.000000564 0.000000751 0.000000544 5 7 0.000000393 -0.000000555 0.000002309 6 7 0.000000111 -0.000000181 -0.000001429 7 7 -0.000000198 0.000000256 0.000002663 8 7 0.000000222 -0.000000465 0.000004088 9 7 -0.000000773 0.000001256 -0.000003467 10 6 0.000000035 0.000000030 0.000000623 11 6 0.000000200 -0.000000229 -0.000000618 12 6 0.000000539 -0.000000749 0.000001226 13 6 -0.000000129 0.000000284 0.000001117 14 6 -0.000000370 0.000000556 -0.000001273 15 6 0.000000454 -0.000000612 -0.000001098 16 6 0.000000168 -0.000000391 0.000001400 17 6 -0.000000896 0.000001126 0.000001416 18 6 0.000000530 -0.000000691 -0.000001889 19 6 0.000000046 -0.000000190 0.000001841 20 6 -0.000001012 0.000001326 0.000002082 21 6 0.000000557 -0.000000917 0.000003225 22 6 0.000001150 -0.000001587 -0.000001874 23 6 -0.000000528 0.000000692 0.000002170 24 6 0.000000264 -0.000000283 -0.000002220 25 6 -0.000000159 0.000000148 0.000003772 26 6 0.000000658 -0.000000745 -0.000002816 27 6 -0.000000364 0.000000609 -0.000001997 28 6 0.000000329 -0.000000302 -0.000003302 29 6 -0.000000493 0.000000968 -0.000002148 30 6 -0.000000199 0.000000551 -0.000002928 31 6 -0.000000918 0.000000824 -0.000003017 32 1 0.000000535 -0.000000740 -0.000000569 33 1 0.000000554 -0.000000813 0.000000889 34 1 0.000000939 -0.000001373 0.000001123 35 1 -0.000000750 0.000001079 -0.000001316 36 1 -0.000000590 0.000000840 -0.000000895 37 1 -0.000000221 0.000000365 -0.000002097 38 1 -0.000000619 0.000000830 0.000001320 39 1 -0.000001173 0.000001622 0.000001370 40 1 0.000000471 -0.000000701 0.000002027 41 1 -0.000001473 0.000002009 0.000002317 42 1 0.000001016 -0.000001543 0.000003139 43 1 0.000001579 -0.000002114 -0.000002234 44 1 -0.000000601 0.000000726 0.000004264 45 1 0.000001071 -0.000001433 -0.000003057 46 1 -0.000000666 0.000000939 -0.000001460 47 1 0.000000561 -0.000000732 -0.000003611 48 1 -0.000001179 0.000001643 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000033 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -5.46D-11 DEPred=-3.56D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.25857078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 -0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 -0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 -0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 -0.00000 -0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 -0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 -0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 -0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09264 A78 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12660 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12625 0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85326 0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00000 -0.00000 3.00622 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01153 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.973012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632326 2.627223 2 9 0 -3.562725 -1.019426 1.751010 3 9 0 -6.953491 -0.906477 -1.481432 4 8 0 -0.769916 0.276170 -1.203092 5 7 0 -2.139488 1.986224 0.764355 6 7 0 1.556505 -1.068155 0.257565 7 7 0 -1.855749 2.696834 -0.348886 8 7 0 -3.727077 3.486183 0.631645 9 7 0 8.614153 0.926759 -1.746342 10 6 0 -1.497963 -0.215942 -0.101451 11 6 0 -0.872963 -1.582231 0.305328 12 6 0 -1.382496 0.793797 1.068576 13 6 0 -2.971771 -0.418653 -0.466351 14 6 0 -0.802229 -2.535986 -0.888562 15 6 0 0.489487 -1.405509 0.914393 16 6 0 -3.934364 -0.804130 0.467446 17 6 0 -3.417742 -0.207592 -1.772132 18 6 0 2.656140 -0.963898 1.077844 19 6 0 -5.274461 -0.974743 0.158323 20 6 0 -4.752244 -0.367583 -2.134358 21 6 0 -3.261693 2.458867 1.325484 22 6 0 2.412127 -1.233145 2.402280 23 6 0 -5.660237 -0.748772 -1.156435 24 6 0 3.943321 -0.572075 0.491425 25 6 0 -2.836627 3.584772 -0.383084 26 6 0 5.139770 -0.644689 1.221773 27 6 0 3.983353 -0.109798 -0.833292 28 6 0 6.342750 -0.258739 0.652460 29 6 0 5.180936 0.277309 -1.414480 30 6 0 6.368281 0.205783 -0.671564 31 6 0 7.606060 0.602968 -1.263908 32 1 0 -1.530790 -2.008690 1.069476 33 1 0 -0.332087 1.063944 1.199534 34 1 0 -1.766390 0.383429 2.001146 35 1 0 -0.133940 -2.135011 -1.652032 36 1 0 -1.794030 -2.674771 -1.326899 37 1 0 -0.424264 -3.510941 -0.570065 38 1 0 -0.985784 1.225754 -1.277524 39 1 0 -2.686382 0.084317 -2.517587 40 1 0 -5.988678 -1.270831 0.917911 41 1 0 -5.088616 -0.201787 -3.152071 42 1 0 -3.687899 2.035986 2.224139 43 1 0 3.095440 -1.208761 3.239829 44 1 0 -2.900967 4.328235 -1.165489 45 1 0 5.137309 -1.016602 2.241332 46 1 0 3.057987 -0.056669 -1.396743 47 1 0 7.264294 -0.319252 1.222382 48 1 0 5.204679 0.636671 -2.438322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771412 4.686014 0.000000 4 O 4.545396 4.266740 6.301803 0.000000 5 N 4.998318 3.468865 6.048628 2.944632 0.000000 6 N 2.562168 5.332849 8.687363 3.058262 4.821456 7 N 5.869565 4.597165 6.344563 2.787170 1.350844 8 N 7.094635 4.645482 5.845536 4.734474 2.188133 9 N 9.345175 12.817780 15.677451 9.422268 11.093550 10 C 3.815694 2.887983 5.669565 1.409198 2.451675 11 C 2.840250 3.105087 6.373536 2.395747 3.814271 12 C 3.593688 2.916658 6.358415 2.409080 1.444807 13 C 4.998472 2.372098 4.137929 2.423578 2.826794 14 C 3.952765 4.109457 6.390995 2.829875 4.997077 15 C 1.749151 4.155648 7.834981 2.982932 4.293934 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233375 3.618374 3.615863 2.751148 3.588946 18 C 2.536710 6.255440 9.944757 4.298639 5.639108 19 C 6.554960 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557351 21 C 5.884132 3.517132 5.730068 4.167351 1.340747 22 C 1.712500 6.014041 10.144197 5.040053 5.810709 23 C 7.506176 3.595282 1.342758 4.996791 4.854412 24 C 3.975697 7.624133 11.079012 5.079913 6.604540 25 C 7.016455 5.126424 6.190820 3.986296 2.087577 26 C 4.702662 8.726623 12.394467 6.453862 7.753614 27 C 4.966886 8.028034 10.984959 4.783230 6.665955 28 C 6.077046 9.995193 13.481953 7.370157 8.775006 29 C 6.285579 9.389007 12.192216 5.954605 7.826641 30 C 6.759461 10.295382 13.392633 7.158305 8.809879 31 C 8.183992 11.681766 14.639202 8.382569 10.050022 32 H 2.797392 2.360485 6.093249 3.311205 4.052523 33 H 3.241193 3.883501 7.410339 2.566105 2.075254 34 H 3.293679 2.292900 6.379515 3.357321 2.058593 35 H 4.400856 4.958003 6.931426 2.533733 5.181286 36 H 4.822383 3.916883 5.456261 3.126050 5.120309 37 H 3.893484 4.630872 7.088345 3.855180 5.911134 38 H 5.144962 4.566561 6.340466 0.976652 2.465485 39 H 6.427107 4.495236 4.501501 2.331854 3.832425 40 H 6.973158 2.577306 2.611602 5.841861 5.044626 41 H 8.347283 5.199720 2.601035 4.762156 5.368719 42 H 5.781103 3.094360 5.749212 4.832959 2.128620 43 H 2.449355 6.825217 11.106876 6.073347 6.613650 44 H 7.958061 6.127101 6.627592 4.578430 3.128764 45 H 4.435177 8.713840 12.651424 6.959211 8.009381 46 H 4.893492 7.393855 10.047837 3.847223 5.988114 47 H 6.780615 10.862505 14.484503 8.413440 9.693096 48 H 7.109496 9.857005 12.293008 6.111591 8.124975 6 7 8 9 10 6 N 0.000000 7 N 5.117266 0.000000 8 N 6.985569 2.255301 0.000000 9 N 7.603007 10.710037 12.826201 0.000000 10 C 3.191385 2.945080 4.383162 10.308555 0.000000 11 C 2.483722 4.438948 5.825914 10.025456 1.556548 12 C 3.572441 2.419651 3.596791 10.386262 1.549796 13 C 4.631543 3.311429 4.125993 11.733804 1.531782 14 C 3.005289 5.365031 6.865295 10.069490 2.546800 15 C 1.297597 4.891341 6.464364 8.861669 2.529222 16 C 5.501219 4.152564 4.298454 12.859320 2.570148 17 C 5.440899 3.591816 4.417896 12.085277 2.544956 18 C 1.375836 5.982780 7.794086 6.859193 4.382550 19 C 6.832326 5.042353 4.745343 14.146980 3.860725 20 C 6.783245 4.579110 4.853169 13.434524 3.840059 21 C 6.065919 2.199278 1.324149 12.362006 3.507348 22 C 2.314975 6.420936 7.943364 7.767971 4.753122 23 C 7.360895 5.196005 4.986900 14.384492 4.326827 24 C 2.449015 6.709776 8.678947 5.391732 5.485062 25 C 6.431157 1.323528 1.353623 11.834013 4.039402 26 C 3.734810 7.910122 9.799660 4.832235 6.781905 27 C 2.828074 6.496687 8.632951 4.832435 5.530974 28 C 4.870239 8.772313 10.743662 3.509833 7.876990 29 C 4.212185 7.516949 9.686908 3.509829 6.824589 30 C 5.063535 8.599077 10.694655 2.592083 7.898144 31 C 6.457913 9.733826 11.846773 1.163544 9.214399 32 H 3.327942 4.925373 5.933716 10.930031 2.141516 33 H 2.999989 2.717624 4.209002 9.419778 2.165626 34 H 4.023532 3.298860 3.917513 11.049640 2.202774 35 H 2.764480 5.292404 7.051498 9.268898 2.819164 36 H 4.039533 5.460262 6.747586 11.021671 2.763190 37 H 3.252018 6.374523 7.830225 10.137544 3.497063 38 H 3.752566 1.945067 4.033504 9.616027 1.929756 39 H 5.199207 3.495491 4.751147 11.358108 2.709282 40 H 7.576736 5.867559 5.275032 15.005677 4.724237 41 H 7.518900 5.168296 5.456319 13.820839 4.711611 42 H 6.403662 3.227065 2.154215 12.974420 3.908372 43 H 3.358867 7.255813 8.682849 7.738123 5.766211 44 H 7.142490 2.102567 2.149698 12.021040 4.873411 45 H 4.093915 8.330768 10.071916 5.636190 7.082126 46 H 2.452405 5.729275 7.918539 5.653347 4.739180 47 H 5.837001 9.733490 11.646482 3.491130 8.862299 48 H 4.845969 7.645892 9.865125 3.491060 7.149358 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520793 2.520283 0.000000 14 C 1.529713 3.905708 3.060763 0.000000 15 C 1.502818 2.892238 3.854951 2.489408 0.000000 16 C 3.162894 3.070302 1.395405 3.827317 4.486856 17 C 3.561092 3.635193 1.395888 3.611513 4.890692 18 C 3.665200 4.404562 5.861332 4.277678 2.217233 19 C 4.445653 4.370775 2.449864 4.851217 5.829262 20 C 4.740913 4.791950 2.440275 4.675104 6.152066 21 C 4.803876 2.523854 3.402183 5.991621 5.401273 22 C 3.912913 4.504046 6.154576 4.781121 2.437224 23 C 5.074386 5.062534 2.795182 5.183255 6.522173 24 C 4.924596 5.528385 6.982791 5.318041 3.578056 25 C 5.570262 3.465740 4.006571 6.469773 6.135910 26 C 6.154009 6.680769 8.288423 6.583150 4.722125 27 C 5.200800 5.764193 6.971641 5.365746 4.115867 28 C 7.344293 7.807715 9.382835 7.655803 5.970291 29 C 6.562417 7.036403 8.237107 6.632456 5.501383 30 C 7.522429 7.965451 9.363152 7.679883 6.298551 31 C 8.895585 9.288221 10.656937 8.982941 7.708734 32 H 1.094772 2.806408 2.638827 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188158 2.618107 34 H 2.745511 1.088790 2.860912 4.219360 3.077387 35 H 2.164019 4.187901 3.522074 1.090998 2.739958 36 H 2.169371 4.235401 2.686575 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733386 38 H 3.225357 2.418295 2.703002 3.786247 3.728869 39 H 3.746294 3.881242 2.131195 3.615209 4.907566 40 H 5.161663 5.049980 3.426969 5.635887 6.479566 41 H 5.624141 5.704417 3.426537 5.380062 7.007161 42 H 4.969628 2.862384 3.711715 6.238504 5.568651 43 H 4.949647 5.364373 7.153397 5.830692 3.498193 44 H 6.419479 4.448488 4.798620 7.183238 6.978317 45 H 6.339670 6.867369 8.570079 6.883522 4.849151 46 H 4.547170 5.149659 6.111845 4.615899 3.709166 47 H 8.285593 8.719491 10.374908 8.627791 6.868247 48 H 7.027722 7.464175 8.476834 6.967815 6.135490 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620639 6.751771 0.000000 19 C 1.385830 2.786141 7.983738 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440329 4.090181 6.840863 4.147671 4.709679 22 C 6.648728 7.243263 1.373378 8.011601 8.523995 23 C 2.370378 2.387623 8.613966 1.388695 1.387837 24 C 7.881139 7.709851 1.467735 9.232584 9.085670 25 C 4.603356 4.080340 7.279780 5.198589 4.728390 26 C 9.106829 9.076648 2.508192 10.473589 10.449514 27 C 8.053835 7.461045 2.478592 9.350858 8.835715 28 C 10.293238 10.057259 3.777471 11.649739 11.440152 29 C 9.370157 8.619762 3.758572 10.646908 9.980088 30 C 10.414498 9.856388 4.267150 11.731828 11.230966 31 C 11.754101 11.065239 5.695663 13.054490 12.426879 32 H 2.755099 3.857367 4.315327 3.989275 4.830688 33 H 4.123354 4.468654 3.613371 5.446781 5.718557 34 H 2.909062 4.160997 4.714504 4.188936 5.155748 35 H 4.550456 3.809557 4.075326 5.572124 4.968417 36 H 3.361548 2.986913 5.339840 4.148419 3.837465 37 H 4.552369 4.617142 4.323416 5.521528 5.573071 38 H 3.982395 2.865927 4.858594 5.029572 4.178410 39 H 3.355178 1.084343 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651744 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348578 4.590949 7.110565 3.981113 5.089841 43 H 7.567561 8.279109 2.219712 8.922202 9.548592 44 H 5.484118 4.605301 7.995039 5.958819 5.139713 45 H 9.245921 9.484265 2.740926 10.618174 10.833796 46 H 7.275086 6.488356 2.666107 8.525889 7.851143 47 H 11.234544 11.094389 4.655270 12.600883 12.476667 48 H 9.697500 8.689231 4.628206 10.915658 10.012054 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711887 8.835278 0.000000 24 C 7.860948 2.536323 9.745512 0.000000 25 C 2.089868 7.649837 5.229766 8.000740 0.000000 26 C 8.956975 3.029837 11.059243 1.403628 9.169886 27 C 7.984300 3.768233 9.670136 1.403630 7.769469 28 C 10.004183 4.411477 12.148412 2.425153 10.005293 29 C 9.140272 4.951305 10.892679 2.426029 8.734094 30 C 10.089648 5.212503 12.076072 2.799649 9.809746 31 C 11.325077 6.617339 13.335418 4.228188 10.895720 32 H 4.797982 4.233726 4.857407 5.688928 5.924690 33 H 3.247194 3.775437 6.101288 4.632180 3.889984 34 H 2.645731 4.498247 5.139479 5.982729 4.132621 35 H 6.304931 4.871680 5.719024 4.864282 6.452183 36 H 5.961829 5.803173 4.322741 6.375330 6.415581 37 H 6.876244 4.697691 5.948851 5.370242 7.496907 38 H 3.670965 5.579689 5.075818 5.536916 3.128995 39 H 4.553972 7.206635 3.374994 7.310127 4.102665 40 H 4.638233 8.531020 2.164101 9.965679 5.933372 41 H 5.519531 9.390190 2.146743 9.746182 5.203535 42 H 1.080768 6.923097 4.803465 8.248624 3.149764 43 H 7.584811 1.081203 9.808191 2.945844 8.443511 44 H 3.135220 8.478614 5.778378 8.579200 1.081219 45 H 9.135694 2.738505 11.322701 2.164575 9.573079 46 H 7.326446 4.029120 8.748954 2.148171 7.002434 47 H 10.886918 5.076502 13.148641 3.409850 10.947489 48 H 9.442780 5.892876 11.027651 3.411086 8.807832 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430925 0.000000 30 C 2.411901 2.411147 1.403378 1.402437 0.000000 31 C 3.717236 3.717186 2.451725 2.451520 1.428539 32 H 6.810292 6.134500 8.076439 7.512862 8.386325 33 H 5.732464 4.912542 6.826582 6.151852 7.009450 34 H 7.025632 6.429374 8.245573 7.742293 8.564334 35 H 6.188040 4.660893 7.125910 5.841543 6.979937 36 H 7.661236 6.340416 8.715632 7.574470 8.680459 37 H 6.510342 5.573522 7.606829 6.817781 7.743578 38 H 6.875132 5.164625 7.722432 6.240731 7.449147 39 H 8.704189 6.881852 9.575599 7.946620 9.241725 40 H 11.150190 10.190982 12.375738 11.515079 12.545966 41 H 11.133129 9.364070 12.047980 10.426526 11.729430 42 H 9.280005 8.532313 10.409123 9.746215 10.623629 43 H 2.927459 4.311198 4.259348 5.312277 5.292582 44 H 9.751022 8.197581 10.478147 9.043735 10.156650 45 H 1.085277 3.406937 2.133532 3.878282 3.390351 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149304 3.877402 1.085227 3.413108 2.159985 48 H 3.878452 2.150576 3.413194 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785063 0.000000 33 H 8.324375 3.300739 0.000000 34 H 9.927316 2.577935 1.778456 0.000000 35 H 8.219171 3.061659 4.289989 4.727911 0.000000 36 H 9.955362 2.501114 4.743219 4.519871 1.775655 37 H 9.049407 2.483799 4.906073 4.855775 1.774296 38 H 8.614396 4.033245 2.566966 3.473979 3.487210 39 H 10.381477 4.310810 4.507700 4.621125 3.491355 40 H 13.895624 4.521081 6.125970 4.662370 6.452083 41 H 12.859533 5.809000 6.569864 6.159165 5.525965 42 H 11.906868 4.727131 3.640900 2.544183 6.712119 43 H 6.626591 5.172265 4.590853 5.263725 5.934403 44 H 11.148314 6.857774 4.779966 5.184239 7.047461 45 H 4.583061 6.842589 5.943762 7.048321 6.647946 46 H 4.597578 5.563228 4.414639 5.917259 3.817470 47 H 2.673749 8.957181 7.721318 9.091396 8.142058 48 H 2.673390 8.041712 6.638700 8.268544 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983691 4.822041 0.000000 39 H 3.134741 4.672890 2.394299 0.000000 40 H 4.960372 6.180200 6.006815 4.954214 0.000000 41 H 4.505686 6.274826 4.731283 2.501031 4.303222 42 H 6.195793 7.016217 4.496615 5.224558 4.234957 43 H 6.849168 5.674825 6.556655 8.261317 9.376372 44 H 7.091788 8.242650 3.647721 4.459266 6.724883 45 H 7.970273 6.712434 7.409640 9.223311 11.207304 46 H 5.513747 4.974079 4.243926 5.854395 9.416686 47 H 9.700543 8.515496 8.757873 10.637959 13.290578 48 H 7.821946 7.237270 6.325844 7.910766 11.840360 41 42 43 44 45 41 H 0.000000 42 H 5.989430 0.000000 43 H 10.433080 7.587733 0.000000 44 H 5.408643 4.166922 9.274807 0.000000 45 H 11.589748 9.338248 2.281041 10.236580 0.000000 46 H 8.334830 7.937064 4.777711 7.402027 4.298911 47 H 13.105114 11.247274 4.716000 11.429505 2.459394 48 H 10.352023 10.137780 6.332134 8.997180 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0627984 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1349480733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0806911233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 3335 2811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001165 -0.000001773 -0.000001592 2 9 0.000000777 -0.000001205 0.000000918 3 9 -0.000000768 0.000000860 0.000002717 4 8 -0.000000559 0.000000737 0.000000428 5 7 0.000000463 -0.000000715 0.000002339 6 7 0.000000228 -0.000000087 -0.000001326 7 7 -0.000000264 0.000000163 0.000002720 8 7 0.000000415 -0.000000276 0.000003830 9 7 -0.000000913 0.000001243 -0.000003409 10 6 0.000000038 -0.000000096 0.000000758 11 6 0.000000192 -0.000000026 -0.000000565 12 6 0.000000563 -0.000000664 0.000001202 13 6 -0.000000206 0.000000302 0.000000964 14 6 -0.000000375 0.000000447 -0.000001290 15 6 0.000000483 -0.000000676 -0.000000942 16 6 0.000000235 -0.000000445 0.000001690 17 6 -0.000000882 0.000001101 0.000001451 18 6 0.000000396 -0.000000799 -0.000001929 19 6 0.000000099 -0.000000182 0.000001900 20 6 -0.000001082 0.000001315 0.000002074 21 6 0.000000747 -0.000001006 0.000003182 22 6 0.000001257 -0.000001537 -0.000001926 23 6 -0.000000360 0.000000759 0.000002089 24 6 0.000000267 -0.000000276 -0.000002199 25 6 -0.000000490 0.000000256 0.000003944 26 6 0.000000687 -0.000000762 -0.000002850 27 6 -0.000000437 0.000000632 -0.000002015 28 6 0.000000212 -0.000000489 -0.000002892 29 6 -0.000000850 0.000000974 -0.000002260 30 6 -0.000000374 0.000000515 -0.000002860 31 6 -0.000000291 0.000001006 -0.000003309 32 1 0.000000558 -0.000000732 -0.000000580 33 1 0.000000536 -0.000000776 0.000000909 34 1 0.000000914 -0.000001418 0.000001087 35 1 -0.000000720 0.000001106 -0.000001327 36 1 -0.000000595 0.000000844 -0.000000898 37 1 -0.000000230 0.000000366 -0.000002095 38 1 -0.000000605 0.000000866 0.000001323 39 1 -0.000001144 0.000001604 0.000001387 40 1 0.000000455 -0.000000700 0.000002049 41 1 -0.000001480 0.000002004 0.000002306 42 1 0.000000977 -0.000001512 0.000003181 43 1 0.000001594 -0.000002097 -0.000002251 44 1 -0.000000577 0.000000680 0.000004284 45 1 0.000001075 -0.000001461 -0.000003080 46 1 -0.000000608 0.000000966 -0.000001451 47 1 0.000000629 -0.000000743 -0.000003617 48 1 -0.000001154 0.000001708 -0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004284 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000057 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 6.96D-11 DEPred=-5.97D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.36077929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.452177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632395 2.627215 2 9 0 -3.562714 -1.019389 1.751030 3 9 0 -6.953514 -0.906452 -1.481376 4 8 0 -0.769920 0.276114 -1.203131 5 7 0 -2.139441 1.986224 0.764305 6 7 0 1.556493 -1.068168 0.257567 7 7 0 -1.855710 2.696806 -0.348956 8 7 0 -3.726991 3.486225 0.631606 9 7 0 8.614115 0.926885 -1.746293 10 6 0 -1.497959 -0.215968 -0.101471 11 6 0 -0.872974 -1.582257 0.305327 12 6 0 -1.382466 0.793790 1.068537 13 6 0 -2.971775 -0.418667 -0.466350 14 6 0 -0.802247 -2.536030 -0.888548 15 6 0 0.489478 -1.405541 0.914392 16 6 0 -3.934364 -0.804111 0.467466 17 6 0 -3.417758 -0.207626 -1.772131 18 6 0 2.656129 -0.963925 1.077844 19 6 0 -5.274466 -0.974710 0.158361 20 6 0 -4.752266 -0.367605 -2.134339 21 6 0 -3.261619 2.458909 1.325453 22 6 0 2.412123 -1.233203 2.402275 23 6 0 -5.660254 -0.748760 -1.156397 24 6 0 3.943305 -0.572075 0.491433 25 6 0 -2.836564 3.584771 -0.383146 26 6 0 5.139765 -0.644759 1.221756 27 6 0 3.983320 -0.109700 -0.833251 28 6 0 6.342739 -0.258778 0.652454 29 6 0 5.180898 0.277439 -1.414427 30 6 0 6.368254 0.205845 -0.671535 31 6 0 7.606027 0.603065 -1.263868 32 1 0 -1.530805 -2.008698 1.069482 33 1 0 -0.332051 1.063922 1.199482 34 1 0 -1.766359 0.383441 2.001116 35 1 0 -0.133948 -2.135076 -1.652020 36 1 0 -1.794048 -2.674806 -1.326889 37 1 0 -0.424300 -3.510987 -0.570035 38 1 0 -0.985776 1.225700 -1.277575 39 1 0 -2.686401 0.084257 -2.517598 40 1 0 -5.988679 -1.270773 0.917963 41 1 0 -5.088648 -0.201825 -3.152051 42 1 0 -3.687815 2.036059 2.224127 43 1 0 3.095439 -1.208828 3.239823 44 1 0 -2.900902 4.328220 -1.165564 45 1 0 5.137314 -1.016755 2.241286 46 1 0 3.057947 -0.056520 -1.396684 47 1 0 7.264292 -0.319345 1.222357 48 1 0 5.204629 0.636879 -2.438243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545428 4.266743 6.301802 0.000000 5 N 4.998354 3.468867 6.048632 2.944633 0.000000 6 N 2.562168 5.332831 8.687363 3.058256 4.821412 7 N 5.869607 4.597163 6.344561 2.787167 1.350844 8 N 7.094668 4.645498 5.845575 4.734484 2.188134 9 N 9.345172 12.817739 15.677448 9.422243 11.093434 10 C 3.815715 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105089 6.373538 2.395748 3.814270 12 C 3.593723 2.916658 6.358415 2.409082 1.444807 13 C 4.998481 2.372099 4.137929 2.423578 2.826798 14 C 3.952747 4.109471 6.391013 2.829870 4.997078 15 C 1.749150 4.155639 7.834980 2.982943 4.293927 16 C 5.235167 1.353516 3.594958 3.737844 3.331040 17 C 6.233385 3.618375 3.615863 2.751147 3.588952 18 C 2.536710 6.255419 9.944755 4.298647 5.639076 19 C 6.554956 2.338522 2.347892 4.869205 4.354615 20 C 7.394585 4.115331 2.358433 4.140121 4.557357 21 C 5.884161 3.517148 5.730099 4.167360 1.340747 22 C 1.712500 6.014026 10.144194 5.040079 5.810714 23 C 7.506174 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624107 11.079009 5.079908 6.604480 25 C 7.016494 5.126431 6.190837 3.986302 2.087577 26 C 4.702662 8.726604 12.394466 6.453872 7.753591 27 C 4.966884 8.027993 10.984954 4.783195 6.665830 28 C 6.077045 9.995169 13.481953 7.370158 8.774960 29 C 6.285575 9.388964 12.192212 5.954569 7.826505 30 C 6.759459 10.295346 13.392631 7.158287 8.809783 31 C 8.183989 11.681727 14.639200 8.382546 10.049914 32 H 2.797386 2.360486 6.093241 3.311205 4.052526 33 H 3.241238 3.883500 7.410340 2.566110 2.075254 34 H 3.293706 2.292895 6.379510 3.357322 2.058593 35 H 4.400837 4.958018 6.931458 2.533732 5.181287 36 H 4.822369 3.916908 5.456283 3.126033 5.120311 37 H 3.893451 4.630880 7.088355 3.855179 5.911134 38 H 5.145000 4.566562 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331851 3.832431 40 H 6.973149 2.577305 2.611601 5.841861 5.044628 41 H 8.347289 5.199720 2.601035 4.762155 5.368726 42 H 5.781127 3.094388 5.749253 4.832971 2.128620 43 H 2.449358 6.825203 11.106872 6.073376 6.613661 44 H 7.958103 6.127107 6.627608 4.578434 3.128764 45 H 4.435177 8.713831 12.651422 6.959234 8.009402 46 H 4.893489 7.393806 10.047831 3.847165 5.987948 47 H 6.780614 10.862486 14.484504 8.413449 9.693072 48 H 7.109492 9.856954 12.293002 6.111538 8.124803 6 7 8 9 10 6 N 0.000000 7 N 5.117228 0.000000 8 N 6.985528 2.255300 0.000000 9 N 7.603008 10.709921 12.826049 0.000000 10 C 3.191368 2.945078 4.383175 10.308521 0.000000 11 C 2.483722 4.438945 5.825924 10.025457 1.556547 12 C 3.572399 2.419652 3.596792 10.386174 1.549796 13 C 4.631535 3.311428 4.126020 11.733781 1.531782 14 C 3.005304 5.365027 6.865315 10.069528 2.546801 15 C 1.297598 4.891339 6.464360 8.861670 2.529223 16 C 5.501208 4.152561 4.298480 12.859292 2.570149 17 C 5.440898 3.591817 4.417931 12.085270 2.544956 18 C 1.375835 5.982759 7.794049 6.859192 4.382542 19 C 6.832318 5.042350 4.745374 14.146960 3.860726 20 C 6.783247 4.579110 4.853210 13.434524 3.840060 21 C 6.065876 2.199277 1.324150 12.361868 3.507360 22 C 2.314976 6.420953 7.943362 7.767967 4.753131 23 C 7.360893 5.196002 4.986938 14.384484 4.326827 24 C 2.449016 6.709725 8.678877 5.391731 5.485044 25 C 6.431120 1.323528 1.353622 11.833875 4.039409 26 C 3.734806 7.910111 9.799626 4.832235 6.781900 27 C 2.828080 6.496560 8.632809 4.832434 5.530933 28 C 4.870237 8.772278 10.743601 3.509834 7.876978 29 C 4.212190 7.516809 9.686746 3.509828 6.824547 30 C 5.063536 8.598984 10.694534 2.592083 7.898115 31 C 6.457914 9.733719 11.846634 1.163544 9.214367 32 H 3.327944 4.925372 5.933729 10.930034 2.141515 33 H 2.999935 2.717629 4.208997 9.419674 2.165626 34 H 4.023490 3.298860 3.917513 11.049554 2.202771 35 H 2.764490 5.292402 7.051520 9.268932 2.819167 36 H 4.039543 5.460254 6.747613 11.021703 2.763187 37 H 3.252050 6.374520 7.830242 10.137615 3.497063 38 H 3.752549 1.945063 4.033511 9.615971 1.929756 39 H 5.199208 3.495493 4.751179 11.358107 2.709280 40 H 7.576727 5.867555 5.275060 15.005651 4.724238 41 H 7.518905 5.168297 5.456362 13.820848 4.711612 42 H 6.403620 3.227065 2.154214 12.974282 3.908388 43 H 3.358867 7.255838 8.682850 7.738114 5.766222 44 H 7.142456 2.102567 2.149697 12.020897 4.873416 45 H 4.093906 8.330802 10.071932 5.636193 7.082134 46 H 2.452416 5.729098 7.918358 5.653346 4.739123 47 H 5.836997 9.733479 11.646444 3.491131 8.862294 48 H 4.845976 7.645705 9.864918 3.491059 7.149304 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905705 3.060773 0.000000 15 C 1.502818 2.892229 3.854951 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827332 4.486851 17 C 3.561091 3.635194 1.395888 3.611520 4.890695 18 C 3.665199 4.404532 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851235 5.829258 20 C 4.740913 4.791952 2.440275 4.675116 6.152069 21 C 4.803885 2.523855 3.402207 5.991638 5.401266 22 C 3.912913 4.504050 6.154579 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183272 6.522172 24 C 4.924596 5.528334 6.982780 5.318058 3.578056 25 C 5.570266 3.465741 4.006584 6.469782 6.135909 26 C 6.154004 6.680748 8.288420 6.583145 4.722121 27 C 5.200805 5.764092 6.971616 5.365798 4.115871 28 C 7.344291 7.807677 9.382828 7.655808 5.970288 29 C 6.562422 7.036297 8.237081 6.632510 5.501386 30 C 7.522430 7.965375 9.363134 7.679914 6.298551 31 C 8.895587 9.288138 10.656917 8.982976 7.708734 32 H 1.094772 2.806411 2.638820 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188151 2.618097 34 H 2.745507 1.088790 2.860908 4.219358 3.077373 35 H 2.164018 4.187897 3.522093 1.090998 2.739954 36 H 2.169371 4.235401 2.686584 1.093192 3.442218 37 H 2.165079 4.704689 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728877 39 H 3.746291 3.881243 2.131194 3.615210 4.907572 40 H 5.161666 5.049979 3.426969 5.635906 6.479560 41 H 5.624141 5.704419 3.426538 5.380073 7.007166 42 H 4.969641 2.862386 3.711746 6.238529 5.568644 43 H 4.949648 5.364382 7.153402 5.830684 3.498193 44 H 6.419482 4.448489 4.798630 7.183246 6.978317 45 H 6.339660 6.867383 8.570083 6.883491 4.849142 46 H 4.547181 5.149525 6.111810 4.615980 3.709173 47 H 8.285589 8.719470 10.374906 8.627785 6.868243 48 H 7.027731 7.464044 8.476800 6.967889 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620627 6.751774 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762045 1.392013 8.096792 2.428527 0.000000 21 C 3.440353 4.090210 6.840822 4.147698 4.709710 22 C 6.648722 7.243272 1.373378 8.011593 8.524001 23 C 2.370378 2.387622 8.613963 1.388696 1.387836 24 C 7.881122 7.709851 1.467735 9.232571 9.085673 25 C 4.603367 4.080360 7.279753 5.198602 4.728411 26 C 9.106819 9.076654 2.508191 10.473580 10.449520 27 C 8.053806 7.461035 2.478593 9.350836 8.835712 28 C 10.293223 10.057263 3.777470 11.649727 11.440157 29 C 9.370126 8.619752 3.758572 10.646886 9.980085 30 C 10.414474 9.856384 4.267149 11.731811 11.230967 31 C 11.754075 11.065234 5.695662 13.054471 12.426880 32 H 2.755094 3.857358 4.315326 3.989269 4.830679 33 H 4.123354 4.468658 3.613334 5.446780 5.718560 34 H 2.909056 4.160994 4.714470 4.188930 5.155745 35 H 4.550478 3.809580 4.075326 5.572150 4.968445 36 H 3.361571 2.986913 5.339844 4.148446 3.837474 37 H 4.552377 4.617145 4.323433 5.521538 5.573077 38 H 3.982395 2.865928 4.858594 5.029570 4.178410 39 H 3.355178 1.084343 6.524455 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348613 4.590983 7.110520 3.981153 5.089880 43 H 7.567555 8.279120 2.219712 8.922193 9.548599 44 H 5.484127 4.605319 7.995016 5.958829 5.139732 45 H 9.245917 9.484274 2.740924 10.618169 10.833803 46 H 7.275050 6.488339 2.666108 8.525863 7.851136 47 H 11.234533 11.094396 4.655269 12.600875 12.476674 48 H 9.697463 8.689215 4.628207 10.915632 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854384 0.000000 23 C 4.711918 8.835276 0.000000 24 C 7.860877 2.536322 9.745507 0.000000 25 C 2.089868 7.649847 5.229783 8.000681 0.000000 26 C 8.956939 3.029838 11.059242 1.403628 9.169867 27 C 7.984166 3.768229 9.670126 1.403630 7.769333 28 C 10.004121 4.411476 12.148410 2.425153 10.005246 29 C 9.140123 4.951300 10.892669 2.426028 8.733939 30 C 10.089535 5.212499 12.076066 2.799648 9.809638 31 C 11.324949 6.617335 13.335411 4.228187 10.895594 32 H 4.797994 4.233724 4.857399 5.688929 5.924696 33 H 3.247187 3.775445 6.101289 4.632116 3.889984 34 H 2.645731 4.498241 5.139474 5.982677 4.132621 35 H 6.304948 4.871669 5.719053 4.864294 6.452195 36 H 5.961855 5.803168 4.322762 6.375343 6.415590 37 H 6.876257 4.697683 5.948860 5.370278 7.496915 38 H 3.670970 5.579715 5.075817 5.536897 3.128999 39 H 4.553997 7.206650 3.374994 7.310133 4.102686 40 H 4.638257 8.531007 2.164101 9.965663 5.933382 41 H 5.519564 9.390199 2.146743 9.746191 5.203559 42 H 1.080768 6.923081 4.803506 8.248551 3.149763 43 H 7.584807 1.081203 9.808189 2.945841 8.443528 44 H 3.135220 8.478628 5.778393 8.579144 1.081218 45 H 9.135703 2.738509 11.322700 2.164574 9.573109 46 H 7.326277 4.029115 8.748940 2.148172 7.002251 47 H 10.886878 5.076503 13.148641 3.409850 10.947468 48 H 9.442593 5.892870 11.027638 3.411086 8.807627 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810288 6.134506 8.076437 7.512868 8.386327 33 H 5.732439 4.912415 6.826537 6.151722 7.009358 34 H 7.025606 6.429279 8.245532 7.742193 8.564259 35 H 6.188027 4.660947 7.125908 5.841598 6.979964 36 H 7.661230 6.340460 8.715635 7.574516 8.680485 37 H 6.510345 5.573612 7.606849 6.817875 7.743639 38 H 6.875138 5.164556 7.722423 6.240657 7.449104 39 H 8.704200 6.881847 9.575608 7.946615 9.241727 40 H 11.150177 10.190957 12.375723 11.515054 12.545944 41 H 11.133140 9.364076 12.047992 10.426533 11.729440 42 H 9.279962 8.532184 10.409056 9.746071 10.623515 43 H 2.927462 4.311188 4.259346 5.312266 5.292574 44 H 9.751008 8.197444 10.478103 9.043575 10.156540 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324276 3.300743 0.000000 34 H 9.927234 2.577937 1.778457 0.000000 35 H 8.219203 3.061658 4.289976 4.727906 0.000000 36 H 9.955392 2.501117 4.743213 4.519874 1.775655 37 H 9.049474 2.483796 4.906067 4.855771 1.774296 38 H 8.614345 4.033244 2.566971 3.473979 3.487210 39 H 10.381477 4.310800 4.507703 4.621122 3.491372 40 H 13.895600 4.521077 6.125969 4.662364 6.452109 41 H 12.859543 5.808990 6.569868 6.159162 5.525993 42 H 11.906740 4.727151 3.640893 2.544184 6.712142 43 H 6.626582 5.172263 4.590868 5.263724 5.934391 44 H 11.148184 6.857778 4.779967 5.184239 7.047473 45 H 4.583062 6.842579 5.943780 7.048328 6.647907 46 H 4.597578 5.563238 4.414471 5.917139 3.817563 47 H 2.673750 8.957177 7.721294 9.091371 8.142044 48 H 2.673390 8.041722 6.638542 8.268423 6.066489 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983677 4.822041 0.000000 39 H 3.134726 4.672888 2.394300 0.000000 40 H 4.960403 6.180212 6.006813 4.954214 0.000000 41 H 4.505690 6.274831 4.731283 2.501033 4.303223 42 H 6.195830 7.016238 4.496623 5.224588 4.234994 43 H 6.849163 5.674814 6.556686 8.261334 9.376357 44 H 7.091793 8.242656 3.647723 4.459286 6.724892 45 H 7.970244 6.712396 7.409670 9.223324 11.207294 46 H 5.513815 4.974207 4.243816 5.854383 9.416658 47 H 9.700535 8.515497 8.757879 10.637972 13.290565 48 H 7.822011 7.237392 6.325740 7.910755 11.840330 41 42 43 44 45 41 H 0.000000 42 H 5.989470 0.000000 43 H 10.433091 7.587718 0.000000 44 H 5.408666 4.166922 9.274828 0.000000 45 H 11.589758 9.338248 2.281057 10.236616 0.000000 46 H 8.334832 7.936905 4.777700 7.401841 4.298912 47 H 13.105128 11.247227 4.716002 11.429488 2.459396 48 H 10.352029 10.137602 6.332120 8.996964 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355168005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0812599425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2769 1529. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2810 2471. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001404 -0.000001694 -0.000001145 2 9 0.000000975 -0.000001219 0.000001162 3 9 -0.000000517 0.000000914 0.000002744 4 8 -0.000000646 0.000000826 0.000000841 5 7 0.000000393 -0.000000314 0.000002232 6 7 -0.000000070 -0.000000321 -0.000001478 7 7 -0.000000216 0.000000253 0.000002702 8 7 0.000000071 -0.000000672 0.000004345 9 7 -0.000000761 0.000001245 -0.000003440 10 6 -0.000000056 0.000000277 0.000000295 11 6 0.000000270 -0.000000574 -0.000000543 12 6 0.000000351 -0.000000873 0.000001217 13 6 -0.000000148 0.000000193 0.000001506 14 6 -0.000000379 0.000000789 -0.000001237 15 6 0.000000417 -0.000000502 -0.000001543 16 6 0.000000303 -0.000000284 0.000001005 17 6 -0.000000846 0.000001137 0.000001485 18 6 0.000000864 -0.000000491 -0.000001771 19 6 0.000000026 -0.000000187 0.000001806 20 6 -0.000000829 0.000001375 0.000002005 21 6 0.000000278 -0.000000783 0.000003301 22 6 0.000001069 -0.000001613 -0.000002035 23 6 -0.000000821 0.000000564 0.000002342 24 6 0.000000141 -0.000000322 -0.000002251 25 6 0.000000244 0.000000041 0.000003508 26 6 0.000000336 -0.000000779 -0.000002829 27 6 -0.000000342 0.000000463 -0.000001642 28 6 0.000000493 -0.000000272 -0.000003288 29 6 -0.000000689 0.000001035 -0.000002384 30 6 -0.000000375 0.000000434 -0.000002681 31 6 -0.000000529 0.000000953 -0.000003243 32 1 0.000000491 -0.000000758 -0.000000597 33 1 0.000000597 -0.000000868 0.000000849 34 1 0.000001022 -0.000001264 0.000001181 35 1 -0.000000790 0.000001022 -0.000001317 36 1 -0.000000596 0.000000834 -0.000000904 37 1 -0.000000194 0.000000326 -0.000002094 38 1 -0.000000603 0.000000742 0.000001281 39 1 -0.000001229 0.000001632 0.000001304 40 1 0.000000465 -0.000000690 0.000001991 41 1 -0.000001463 0.000002006 0.000002325 42 1 0.000001120 -0.000001626 0.000003110 43 1 0.000001497 -0.000002170 -0.000002200 44 1 -0.000000628 0.000000758 0.000004263 45 1 0.000001113 -0.000001401 -0.000003105 46 1 -0.000000695 0.000000941 -0.000001462 47 1 0.000000584 -0.000000718 -0.000003654 48 1 -0.000001104 0.000001637 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004345 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000072 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -4.32D-11 DEPred=-3.45D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.13570550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52173 0.47827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 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-0.00160 D96 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D97 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13177 -0.00000 -0.00000 0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 -0.00000 0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 -0.00000 0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 -0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 -0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 -0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D124 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.349927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632359 2.627220 2 9 0 -3.562720 -1.019406 1.751021 3 9 0 -6.953502 -0.906465 -1.481404 4 8 0 -0.769918 0.276142 -1.203111 5 7 0 -2.139464 1.986224 0.764330 6 7 0 1.556499 -1.068162 0.257566 7 7 0 -1.855729 2.696820 -0.348921 8 7 0 -3.727036 3.486202 0.631622 9 7 0 8.614134 0.926823 -1.746318 10 6 0 -1.497961 -0.215955 -0.101460 11 6 0 -0.872968 -1.582244 0.305329 12 6 0 -1.382481 0.793794 1.068556 13 6 0 -2.971773 -0.418660 -0.466350 14 6 0 -0.802238 -2.536008 -0.888554 15 6 0 0.489483 -1.405525 0.914393 16 6 0 -3.934364 -0.804119 0.467456 17 6 0 -3.417749 -0.207610 -1.772132 18 6 0 2.656135 -0.963911 1.077844 19 6 0 -5.274463 -0.974725 0.158342 20 6 0 -4.752254 -0.367596 -2.134349 21 6 0 -3.261658 2.458887 1.325466 22 6 0 2.412126 -1.233173 2.402278 23 6 0 -5.660245 -0.748766 -1.156416 24 6 0 3.943313 -0.572075 0.491429 25 6 0 -2.836596 3.584771 -0.383117 26 6 0 5.139768 -0.644729 1.221763 27 6 0 3.983335 -0.109744 -0.833270 28 6 0 6.342745 -0.258763 0.652455 29 6 0 5.180916 0.277380 -1.414452 30 6 0 6.368268 0.205814 -0.671550 31 6 0 7.606044 0.603017 -1.263889 32 1 0 -1.530798 -2.008693 1.069480 33 1 0 -0.332069 1.063934 1.199508 34 1 0 -1.766374 0.383436 2.001132 35 1 0 -0.133944 -2.135044 -1.652025 36 1 0 -1.794039 -2.674789 -1.326892 37 1 0 -0.424282 -3.510965 -0.570048 38 1 0 -0.985779 1.225727 -1.277549 39 1 0 -2.686390 0.084285 -2.517592 40 1 0 -5.988679 -1.270800 0.917938 41 1 0 -5.088631 -0.201808 -3.152062 42 1 0 -3.687859 2.036021 2.224130 43 1 0 3.095440 -1.208793 3.239826 44 1 0 -2.900934 4.328227 -1.165528 45 1 0 5.137313 -1.016688 2.241305 46 1 0 3.057966 -0.056586 -1.396711 47 1 0 7.264294 -0.319307 1.222366 48 1 0 5.204653 0.636784 -2.438280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455017 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545412 4.266741 6.301802 0.000000 5 N 4.998336 3.468865 6.048630 2.944633 0.000000 6 N 2.562168 5.332840 8.687363 3.058259 4.821434 7 N 5.869586 4.597163 6.344562 2.787169 1.350844 8 N 7.094652 4.645488 5.845553 4.734478 2.188133 9 N 9.345174 12.817759 15.677449 9.422255 11.093492 10 C 3.815704 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373537 2.395748 3.814271 12 C 3.593705 2.916658 6.358415 2.409081 1.444807 13 C 4.998476 2.372098 4.137929 2.423578 2.826796 14 C 3.952756 4.109464 6.391003 2.829872 4.997077 15 C 1.749151 4.155644 7.834980 2.982937 4.293931 16 C 5.235167 1.353516 3.594958 3.737844 3.331038 17 C 6.233380 3.618374 3.615863 2.751147 3.588949 18 C 2.536710 6.255430 9.944756 4.298642 5.639093 19 C 6.554958 2.338523 2.347892 4.869205 4.354614 20 C 7.394582 4.115331 2.358433 4.140121 4.557354 21 C 5.884147 3.517137 5.730081 4.167355 1.340747 22 C 1.712500 6.014034 10.144195 5.040065 5.810711 23 C 7.506175 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624120 11.079010 5.079910 6.604510 25 C 7.016474 5.126426 6.190828 3.986298 2.087577 26 C 4.702662 8.726614 12.394466 6.453867 7.753605 27 C 4.966885 8.028013 10.984955 4.783211 6.665890 28 C 6.077045 9.995182 13.481953 7.370158 8.774985 29 C 6.285577 9.388985 12.192213 5.954585 7.826571 30 C 6.759460 10.295364 13.392631 7.158296 8.809831 31 C 8.183991 11.681747 14.639201 8.382558 10.049968 32 H 2.797389 2.360486 6.093245 3.311205 4.052525 33 H 3.241216 3.883500 7.410339 2.566107 2.075254 34 H 3.293692 2.292897 6.379513 3.357321 2.058593 35 H 4.400847 4.958011 6.931441 2.533733 5.181287 36 H 4.822377 3.916896 5.456271 3.126042 5.120310 37 H 3.893468 4.630877 7.088349 3.855179 5.911134 38 H 5.144980 4.566561 6.340466 0.976652 2.465485 39 H 6.427113 4.495236 4.501501 2.331853 3.832429 40 H 6.973154 2.577306 2.611602 5.841861 5.044626 41 H 8.347286 5.199720 2.601035 4.762156 5.368723 42 H 5.781116 3.094370 5.749228 4.832964 2.128620 43 H 2.449356 6.825211 11.106874 6.073361 6.613656 44 H 7.958082 6.127103 6.627600 4.578432 3.128764 45 H 4.435177 8.713837 12.651423 6.959223 8.009396 46 H 4.893490 7.393829 10.047833 3.847191 5.988025 47 H 6.780615 10.862497 14.484504 8.413445 9.693088 48 H 7.109494 9.856978 12.293004 6.111563 8.124885 6 7 8 9 10 6 N 0.000000 7 N 5.117247 0.000000 8 N 6.985549 2.255300 0.000000 9 N 7.603008 10.709978 12.826126 0.000000 10 C 3.191376 2.945079 4.383167 10.308538 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572421 2.419651 3.596792 10.386218 1.549796 13 C 4.631539 3.311429 4.126004 11.733792 1.531782 14 C 3.005296 5.365029 6.865303 10.069510 2.546801 15 C 1.297597 4.891340 6.464362 8.861670 2.529222 16 C 5.501213 4.152563 4.298464 12.859306 2.570149 17 C 5.440898 3.591817 4.417911 12.085273 2.544956 18 C 1.375836 5.982769 7.794068 6.859193 4.382546 19 C 6.832322 5.042352 4.745356 14.146970 3.860726 20 C 6.783245 4.579111 4.853187 13.434524 3.840059 21 C 6.065898 2.199277 1.324150 12.361938 3.507353 22 C 2.314976 6.420944 7.943364 7.767969 4.753126 23 C 7.360894 5.196004 4.986916 14.384488 4.326827 24 C 2.449015 6.709750 8.678913 5.391732 5.485053 25 C 6.431138 1.323528 1.353623 11.833944 4.039405 26 C 3.734808 7.910119 9.799647 4.832235 6.781903 27 C 2.828078 6.496620 8.632877 4.832435 5.530952 28 C 4.870238 8.772297 10.743635 3.509834 7.876985 29 C 4.212188 7.516875 9.686824 3.509829 6.824567 30 C 5.063535 8.599030 10.694595 2.592083 7.898129 31 C 6.457914 9.733772 11.846705 1.163544 9.214383 32 H 3.327943 4.925373 5.933722 10.930033 2.141516 33 H 2.999963 2.717626 4.209000 9.419726 2.165626 34 H 4.023511 3.298860 3.917513 11.049597 2.202773 35 H 2.764484 5.292403 7.051508 9.268916 2.819165 36 H 4.039538 5.460258 6.747597 11.021688 2.763188 37 H 3.252034 6.374522 7.830232 10.137580 3.497063 38 H 3.752557 1.945065 4.033506 9.615998 1.929756 39 H 5.199207 3.495493 4.751161 11.358107 2.709281 40 H 7.576732 5.867557 5.275043 15.005664 4.724238 41 H 7.518902 5.168298 5.456338 13.820843 4.711611 42 H 6.403641 3.227065 2.154215 12.974353 3.908379 43 H 3.358867 7.255825 8.682850 7.738118 5.766217 44 H 7.142473 2.102567 2.149697 12.020968 4.873414 45 H 4.093910 8.330789 10.071930 5.636192 7.082131 46 H 2.452411 5.729180 7.918442 5.653347 4.739149 47 H 5.836998 9.733488 11.646468 3.491131 8.862297 48 H 4.845973 7.645793 9.865016 3.491060 7.149329 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905707 3.060768 0.000000 15 C 1.502818 2.892234 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827324 4.486854 17 C 3.561091 3.635194 1.395888 3.611516 4.890693 18 C 3.665200 4.404547 5.861329 4.277681 2.217233 19 C 4.445654 4.370775 2.449864 4.851226 5.829260 20 C 4.740913 4.791951 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402193 5.991628 5.401270 22 C 3.912913 4.504048 6.154577 4.781118 2.437224 23 C 5.074387 5.062535 2.795182 5.183263 6.522172 24 C 4.924596 5.528360 6.982786 5.318049 3.578056 25 C 5.570263 3.465740 4.006577 6.469777 6.135909 26 C 6.154006 6.680760 8.288422 6.583146 4.722123 27 C 5.200803 5.764140 6.971627 5.365774 4.115869 28 C 7.344292 7.807697 9.382832 7.655804 5.970289 29 C 6.562420 7.036348 8.237093 6.632485 5.501384 30 C 7.522429 7.965413 9.363142 7.679898 6.298551 31 C 8.895586 9.288179 10.656927 8.982959 7.708735 32 H 1.094772 2.806409 2.638823 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188155 2.618103 34 H 2.745509 1.088790 2.860911 4.219359 3.077380 35 H 2.164019 4.187899 3.522083 1.090998 2.739956 36 H 2.169371 4.235401 2.686579 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786245 3.728873 39 H 3.746292 3.881243 2.131195 3.615208 4.907568 40 H 5.161665 5.049980 3.426969 5.635896 6.479563 41 H 5.624141 5.704418 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711728 6.238514 5.568647 43 H 4.949647 5.364378 7.153400 5.830688 3.498193 44 H 6.419480 4.448488 4.798625 7.183241 6.978317 45 H 6.339664 6.867379 8.570082 6.883504 4.849146 46 H 4.547176 5.149588 6.111826 4.615943 3.709170 47 H 8.285591 8.719483 10.374907 8.627786 6.868245 48 H 7.027727 7.464106 8.476815 6.967855 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620633 6.751772 0.000000 19 C 1.385830 2.786141 7.983733 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090193 6.840843 4.147681 4.709692 22 C 6.648725 7.243267 1.373378 8.011597 8.523998 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881130 7.709850 1.467735 9.232577 9.085671 25 C 4.603361 4.080350 7.279767 5.198594 4.728400 26 C 9.106825 9.076651 2.508191 10.473585 10.449516 27 C 8.053819 7.461038 2.478592 9.350846 8.835713 28 C 10.293231 10.057261 3.777471 11.649733 11.440154 29 C 9.370141 8.619756 3.758572 10.646896 9.980086 30 C 10.414486 9.856385 4.267150 11.731819 11.230965 31 C 11.754088 11.065236 5.695662 13.054481 12.426878 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468656 3.613353 5.446781 5.718559 34 H 2.909060 4.160996 4.714487 4.188934 5.155747 35 H 4.550467 3.809567 4.075326 5.572136 4.968430 36 H 3.361559 2.986912 5.339842 4.148432 3.837468 37 H 4.552373 4.617142 4.323425 5.521532 5.573073 38 H 3.982395 2.865928 4.858594 5.029571 4.178410 39 H 3.355178 1.084343 6.524451 3.870433 2.149155 40 H 2.154283 3.869951 8.651737 1.083858 3.414817 41 H 3.846560 2.167045 8.857443 3.404513 1.084608 42 H 3.348592 4.590964 7.110544 3.981129 5.089857 43 H 7.567558 8.279114 2.219712 8.922198 9.548595 44 H 5.484122 4.605310 7.995027 5.958823 5.139722 45 H 9.245920 9.484270 2.740925 10.618172 10.833799 46 H 7.275067 6.488346 2.666107 8.525875 7.851138 47 H 11.234539 11.094393 4.655269 12.600880 12.476670 48 H 9.697480 8.689221 4.628207 10.915644 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854389 0.000000 23 C 4.711900 8.835277 0.000000 24 C 7.860913 2.536322 9.745509 0.000000 25 C 2.089868 7.649842 5.229774 8.000710 0.000000 26 C 8.956961 3.029838 11.059243 1.403628 9.169880 27 C 7.984230 3.768230 9.670130 1.403630 7.769398 28 C 10.004155 4.411477 12.148411 2.425153 10.005272 29 C 9.140196 4.951302 10.892673 2.426029 8.734013 30 C 10.089592 5.212501 12.076069 2.799649 9.809692 31 C 11.325014 6.617337 13.335414 4.228188 10.895657 32 H 4.797987 4.233725 4.857403 5.688929 5.924693 33 H 3.247191 3.775442 6.101288 4.632148 3.889984 34 H 2.645731 4.498244 5.139477 5.982703 4.132621 35 H 6.304938 4.871674 5.719038 4.864288 6.452188 36 H 5.961840 5.803171 4.322750 6.375336 6.415584 37 H 6.876249 4.697687 5.948855 5.370260 7.496910 38 H 3.670967 5.579702 5.075818 5.536906 3.128997 39 H 4.553983 7.206642 3.374994 7.310129 4.102676 40 H 4.638242 8.531014 2.164101 9.965671 5.933375 41 H 5.519546 9.390194 2.146743 9.746186 5.203547 42 H 1.080768 6.923091 4.803482 8.248589 3.149764 43 H 7.584810 1.081203 9.808190 2.945842 8.443519 44 H 3.135220 8.478621 5.778385 8.579172 1.081218 45 H 9.135704 2.738508 11.322701 2.164574 9.573099 46 H 7.326356 4.029116 8.748946 2.148171 7.002336 47 H 10.886903 5.076503 13.148641 3.409850 10.947483 48 H 9.442683 5.892872 11.027643 3.411086 8.807724 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810289 6.134503 8.076438 7.512865 8.386326 33 H 5.732454 4.912476 6.826561 6.151785 7.009404 34 H 7.025620 6.429325 8.245554 7.742241 8.564296 35 H 6.188032 4.660922 7.125908 5.841572 6.979951 36 H 7.661232 6.340440 8.715633 7.574494 8.680473 37 H 6.510342 5.573569 7.606838 6.817830 7.743609 38 H 6.875136 5.164588 7.722428 6.240692 7.449125 39 H 8.704194 6.881848 9.575603 7.946616 9.241725 40 H 11.150184 10.190969 12.375731 11.515066 12.545955 41 H 11.133134 9.364072 12.047985 10.426528 11.729434 42 H 9.279988 8.532247 10.409093 9.746141 10.623573 43 H 2.927461 4.311192 4.259347 5.312271 5.292578 44 H 9.751018 8.197509 10.478127 9.043651 10.156594 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324326 3.300741 0.000000 34 H 9.927275 2.577936 1.778457 0.000000 35 H 8.219187 3.061658 4.289983 4.727909 0.000000 36 H 9.955377 2.501116 4.743216 4.519873 1.775655 37 H 9.049441 2.483797 4.906070 4.855773 1.774296 38 H 8.614370 4.033244 2.566968 3.473979 3.487210 39 H 10.381476 4.310805 4.507702 4.621124 3.491362 40 H 13.895612 4.521079 6.125969 4.662367 6.452096 41 H 12.859537 5.808995 6.569866 6.159164 5.525978 42 H 11.906806 4.727139 3.640897 2.544184 6.712129 43 H 6.626586 5.172264 4.590861 5.263724 5.934397 44 H 11.148249 6.857776 4.779966 5.184239 7.047466 45 H 4.583062 6.842584 5.943775 7.048328 6.647924 46 H 4.597579 5.563234 4.414550 5.917196 3.817520 47 H 2.673750 8.957178 7.721309 9.091386 8.142049 48 H 2.673390 8.041717 6.638618 8.268481 6.066452 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983684 4.822041 0.000000 39 H 3.134732 4.672888 2.394300 0.000000 40 H 4.960388 6.180206 6.006814 4.954214 0.000000 41 H 4.505686 6.274827 4.731283 2.501032 4.303223 42 H 6.195809 7.016225 4.496618 5.224571 4.234971 43 H 6.849166 5.674820 6.556670 8.261325 9.376365 44 H 7.091790 8.242653 3.647722 4.459276 6.724887 45 H 7.970256 6.712411 7.409657 9.223317 11.207300 46 H 5.513784 4.974148 4.243866 5.854387 9.416671 47 H 9.700537 8.515494 8.757878 10.637965 13.290572 48 H 7.821981 7.237334 6.325788 7.910759 11.840344 41 42 43 44 45 41 H 0.000000 42 H 5.989447 0.000000 43 H 10.433085 7.587727 0.000000 44 H 5.408655 4.166922 9.274817 0.000000 45 H 11.589752 9.338254 2.281051 10.236603 0.000000 46 H 8.334829 7.936980 4.777704 7.401926 4.298911 47 H 13.105121 11.247256 4.716002 11.429501 2.459395 48 H 10.352024 10.137687 6.332126 8.997065 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0627987 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353180130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810610964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000001773 -0.000001262 2 9 0.000000834 -0.000001194 0.000000940 3 9 -0.000000759 0.000000876 0.000002699 4 8 -0.000000566 0.000000810 0.000000605 5 7 0.000000339 -0.000000513 0.000002307 6 7 0.000000375 -0.000000101 -0.000001413 7 7 -0.000000257 0.000000078 0.000002827 8 7 0.000000245 -0.000000399 0.000004096 9 7 -0.000000866 0.000001253 -0.000003414 10 6 -0.000000147 0.000000073 0.000000568 11 6 0.000000066 -0.000000229 -0.000000664 12 6 0.000000409 -0.000000660 0.000001196 13 6 -0.000000307 0.000000211 0.000001187 14 6 -0.000000392 0.000000563 -0.000001287 15 6 0.000000489 -0.000000621 -0.000001168 16 6 0.000000374 -0.000000355 0.000001340 17 6 -0.000000742 0.000001100 0.000001637 18 6 0.000000431 -0.000000723 -0.000001815 19 6 0.000000150 -0.000000183 0.000001941 20 6 -0.000000955 0.000001358 0.000001973 21 6 0.000000752 -0.000001045 0.000003197 22 6 0.000001206 -0.000001538 -0.000002088 23 6 -0.000000531 0.000000671 0.000002241 24 6 0.000000184 -0.000000314 -0.000002195 25 6 -0.000000199 0.000000223 0.000003671 26 6 0.000000513 -0.000000778 -0.000002863 27 6 -0.000000398 0.000000560 -0.000001835 28 6 0.000000339 -0.000000427 -0.000003007 29 6 -0.000000829 0.000001016 -0.000002337 30 6 -0.000000422 0.000000470 -0.000002763 31 6 -0.000000307 0.000000999 -0.000003319 32 1 0.000000536 -0.000000754 -0.000000562 33 1 0.000000590 -0.000000828 0.000000889 34 1 0.000000976 -0.000001361 0.000001118 35 1 -0.000000736 0.000001082 -0.000001325 36 1 -0.000000580 0.000000847 -0.000000885 37 1 -0.000000204 0.000000340 -0.000002082 38 1 -0.000000593 0.000000796 0.000001291 39 1 -0.000001201 0.000001609 0.000001339 40 1 0.000000441 -0.000000692 0.000002020 41 1 -0.000001490 0.000002004 0.000002292 42 1 0.000001042 -0.000001524 0.000003130 43 1 0.000001501 -0.000002133 -0.000002268 44 1 -0.000000604 0.000000724 0.000004269 45 1 0.000001103 -0.000001443 -0.000003104 46 1 -0.000000630 0.000000966 -0.000001450 47 1 0.000000622 -0.000000739 -0.000003644 48 1 -0.000001123 0.000001697 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004269 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000049 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -6.28D-11 DEPred=-2.35D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.47556806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53745 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 -0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 0.00000 0.00000 -0.00000 -0.00000 1.85972 A3 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A4 1.91269 0.00000 0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 -0.00000 0.00000 0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 0.00000 0.00000 1.90093 A11 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92270 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 0.00000 0.00000 1.94628 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 0.00000 0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A22 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A23 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 -0.00000 0.00000 0.00000 0.00000 2.14226 A28 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15532 0.00000 0.00000 -0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 0.00000 0.00000 -0.00000 -0.00000 2.05817 A44 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09285 A45 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A50 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 -0.00000 0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A56 2.21512 -0.00000 0.00000 -0.00000 -0.00000 2.21512 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A59 2.25277 -0.00000 0.00000 -0.00000 -0.00000 2.25277 A60 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A61 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A62 2.12948 -0.00000 0.00000 0.00000 0.00000 2.12948 A63 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15724 0.00000 0.00000 0.00000 0.00000 2.15724 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A71 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A72 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A76 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A77 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A81 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A84 3.14166 -0.00000 0.00000 0.00000 0.00000 3.14166 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12660 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D3 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D4 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D5 -2.85325 -0.00000 0.00000 0.00000 0.00000 -2.85325 D6 -0.76867 0.00000 0.00000 0.00000 0.00000 -0.76867 D7 1.34107 0.00000 0.00000 0.00000 0.00000 1.34107 D8 3.00623 0.00000 0.00000 0.00001 0.00001 3.00624 D9 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01308 D10 -1.01153 0.00000 0.00000 0.00001 0.00001 -1.01152 D11 1.06849 0.00000 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0.00000 0.00781 D104 -3.12124 0.00000 0.00000 0.00001 0.00001 -3.12123 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.989661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762059 -1.632407 2.627213 2 9 0 -3.562710 -1.019374 1.751037 3 9 0 -6.953520 -0.906450 -1.481359 4 8 0 -0.769922 0.276102 -1.203142 5 7 0 -2.139430 1.986225 0.764292 6 7 0 1.556490 -1.068171 0.257567 7 7 0 -1.855702 2.696800 -0.348974 8 7 0 -3.726975 3.486232 0.631593 9 7 0 8.614109 0.926913 -1.746279 10 6 0 -1.497959 -0.215973 -0.101476 11 6 0 -0.872976 -1.582262 0.305326 12 6 0 -1.382458 0.793790 1.068526 13 6 0 -2.971776 -0.418669 -0.466349 14 6 0 -0.802252 -2.536039 -0.888546 15 6 0 0.489476 -1.405547 0.914391 16 6 0 -3.934363 -0.804104 0.467472 17 6 0 -3.417763 -0.207637 -1.772130 18 6 0 2.656127 -0.963930 1.077845 19 6 0 -5.274467 -0.974701 0.158373 20 6 0 -4.752272 -0.367615 -2.134333 21 6 0 -3.261603 2.458917 1.325443 22 6 0 2.412121 -1.233214 2.402274 23 6 0 -5.660258 -0.748759 -1.156386 24 6 0 3.943302 -0.572075 0.491435 25 6 0 -2.836553 3.584769 -0.383164 26 6 0 5.139765 -0.644785 1.221750 27 6 0 3.983312 -0.109669 -0.833238 28 6 0 6.342739 -0.258797 0.652451 29 6 0 5.180890 0.277478 -1.414411 30 6 0 6.368249 0.205859 -0.671526 31 6 0 7.606022 0.603086 -1.263857 32 1 0 -1.530809 -2.008699 1.069482 33 1 0 -0.332041 1.063919 1.199465 34 1 0 -1.766347 0.383447 2.001109 35 1 0 -0.133949 -2.135090 -1.652017 36 1 0 -1.794052 -2.674813 -1.326887 37 1 0 -0.424308 -3.510997 -0.570028 38 1 0 -0.985775 1.225688 -1.277590 39 1 0 -2.686406 0.084238 -2.517602 40 1 0 -5.988679 -1.270756 0.917980 41 1 0 -5.088656 -0.201841 -3.152046 42 1 0 -3.687797 2.036073 2.224121 43 1 0 3.095438 -1.208840 3.239821 44 1 0 -2.900892 4.328215 -1.165585 45 1 0 5.137317 -1.016807 2.241270 46 1 0 3.057937 -0.056469 -1.396665 47 1 0 7.264294 -0.319383 1.222348 48 1 0 5.204618 0.636942 -2.438218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455011 0.000000 3 F 8.771404 4.686014 0.000000 4 O 4.545436 4.266742 6.301802 0.000000 5 N 4.998361 3.468864 6.048634 2.944634 0.000000 6 N 2.562168 5.332827 8.687363 3.058256 4.821403 7 N 5.869616 4.597159 6.344561 2.787167 1.350844 8 N 7.094674 4.645495 5.845580 4.734485 2.188133 9 N 9.345172 12.817729 15.677451 9.422240 11.093409 10 C 3.815719 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105091 6.373537 2.395748 3.814270 12 C 3.593729 2.916657 6.358417 2.409082 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826799 14 C 3.952743 4.109477 6.391016 2.829868 4.997078 15 C 1.749150 4.155637 7.834979 2.982947 4.293925 16 C 5.235165 1.353516 3.594958 3.737844 3.331039 17 C 6.233386 3.618374 3.615863 2.751147 3.588955 18 C 2.536709 6.255413 9.944754 4.298650 5.639069 19 C 6.554952 2.338522 2.347892 4.869204 4.354615 20 C 7.394584 4.115331 2.358434 4.140120 4.557360 21 C 5.884165 3.517145 5.730103 4.167361 1.340747 22 C 1.712500 6.014021 10.144191 5.040085 5.810714 23 C 7.506172 3.595281 1.342758 4.996790 4.854417 24 C 3.975696 7.624099 11.079009 5.079909 6.604467 25 C 7.016502 5.126427 6.190840 3.986302 2.087577 26 C 4.702662 8.726599 12.394466 6.453878 7.753590 27 C 4.966882 8.027982 10.984954 4.783188 6.665797 28 C 6.077044 9.995163 13.481954 7.370162 8.774954 29 C 6.285574 9.388952 12.192213 5.954561 7.826471 30 C 6.759458 10.295337 13.392632 7.158285 8.809761 31 C 8.183989 11.681718 14.639203 8.382544 10.049890 32 H 2.797385 2.360488 6.093237 3.311205 4.052527 33 H 3.241249 3.883499 7.410341 2.566109 2.075254 34 H 3.293708 2.292894 6.379512 3.357322 2.058593 35 H 4.400833 4.958024 6.931466 2.533732 5.181288 36 H 4.822367 3.916918 5.456288 3.126028 5.120311 37 H 3.893445 4.630885 7.088356 3.855178 5.911134 38 H 5.145009 4.566560 6.340466 0.976652 2.465485 39 H 6.427123 4.495236 4.501502 2.331851 3.832436 40 H 6.973144 2.577305 2.611601 5.841861 5.044626 41 H 8.347288 5.199720 2.601035 4.762155 5.368730 42 H 5.781129 3.094384 5.749258 4.832972 2.128620 43 H 2.449358 6.825196 11.106869 6.073383 6.613662 44 H 7.958111 6.127103 6.627610 4.578434 3.128764 45 H 4.435177 8.713828 12.651422 6.959243 8.009414 46 H 4.893488 7.393793 10.047831 3.847150 5.987901 47 H 6.780615 10.862482 14.484506 8.413456 9.693074 48 H 7.109491 9.856940 12.293004 6.111526 8.124757 6 7 8 9 10 6 N 0.000000 7 N 5.117221 0.000000 8 N 6.985519 2.255300 0.000000 9 N 7.603009 10.709897 12.826018 0.000000 10 C 3.191365 2.945078 4.383175 10.308515 0.000000 11 C 2.483722 4.438945 5.825924 10.025459 1.556547 12 C 3.572389 2.419651 3.596792 10.386154 1.549796 13 C 4.631534 3.311427 4.126022 11.733778 1.531782 14 C 3.005308 5.365026 6.865317 10.069538 2.546801 15 C 1.297598 4.891339 6.464359 8.861670 2.529223 16 C 5.501205 4.152559 4.298479 12.859287 2.570149 17 C 5.440899 3.591819 4.417937 12.085272 2.544956 18 C 1.375835 5.982755 7.794041 6.859192 4.382541 19 C 6.832317 5.042348 4.745375 14.146957 3.860726 20 C 6.783247 4.579112 4.853217 13.434528 3.840060 21 C 6.065866 2.199277 1.324150 12.361839 3.507361 22 C 2.314976 6.420957 7.943361 7.767966 4.753133 23 C 7.360893 5.196003 4.986943 14.384485 4.326827 24 C 2.449015 6.709715 8.678862 5.391731 5.485041 25 C 6.431112 1.323528 1.353622 11.833847 4.039409 26 C 3.734804 7.910115 9.799626 4.832235 6.781901 27 C 2.828082 6.496527 8.632773 4.832435 5.530923 28 C 4.870235 8.772276 10.743594 3.509834 7.876977 29 C 4.212191 7.516774 9.686707 3.509829 6.824537 30 C 5.063536 8.598965 10.694509 2.592084 7.898109 31 C 6.457915 9.733697 11.846606 1.163544 9.214361 32 H 3.327944 4.925372 5.933730 10.930036 2.141515 33 H 2.999922 2.717628 4.208997 9.419649 2.165626 34 H 4.023479 3.298860 3.917513 11.049531 2.202772 35 H 2.764492 5.292402 7.051523 9.268941 2.819168 36 H 4.039546 5.460251 6.747615 11.021712 2.763186 37 H 3.252057 6.374520 7.830243 10.137633 3.497063 38 H 3.752546 1.945063 4.033512 9.615962 1.929756 39 H 5.199210 3.495497 4.751187 11.358111 2.709280 40 H 7.576725 5.867552 5.275059 15.005647 4.724238 41 H 7.518907 5.168301 5.456371 13.820855 4.711612 42 H 6.403609 3.227065 2.154214 12.974251 3.908389 43 H 3.358867 7.255843 8.682849 7.738111 5.766224 44 H 7.142450 2.102567 2.149697 12.020869 4.873417 45 H 4.093903 8.330819 10.071946 5.636193 7.082138 46 H 2.452420 5.729048 7.918307 5.653346 4.739107 47 H 5.836995 9.733485 11.646446 3.491132 8.862295 48 H 4.845978 7.645657 9.864864 3.491059 7.149291 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520793 2.520285 0.000000 14 C 1.529714 3.905705 3.060775 0.000000 15 C 1.502818 2.892227 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827337 4.486850 17 C 3.561090 3.635196 1.395887 3.611520 4.890695 18 C 3.665199 4.404524 5.861326 4.277686 2.217232 19 C 4.445655 4.370775 2.449864 4.851240 5.829257 20 C 4.740912 4.791953 2.440275 4.675116 6.152069 21 C 4.803885 2.523855 3.402209 5.991640 5.401263 22 C 3.912913 4.504049 6.154579 4.781114 2.437224 23 C 5.074387 5.062536 2.795182 5.183275 6.522171 24 C 4.924596 5.528321 6.982779 5.318062 3.578056 25 C 5.570266 3.465741 4.006585 6.469783 6.135908 26 C 6.154003 6.680746 8.288420 6.583142 4.722120 27 C 5.200807 5.764064 6.971610 5.365814 4.115872 28 C 7.344290 7.807670 9.382828 7.655808 5.970287 29 C 6.562425 7.036269 8.237075 6.632525 5.501386 30 C 7.522431 7.965356 9.363131 7.679921 6.298551 31 C 8.895588 9.288118 10.656914 8.982986 7.708735 32 H 1.094772 2.806412 2.638818 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188149 2.618095 34 H 2.745506 1.088790 2.860909 4.219359 3.077368 35 H 2.164018 4.187895 3.522098 1.090998 2.739954 36 H 2.169371 4.235401 2.686586 1.093192 3.442218 37 H 2.165079 4.704689 4.007847 1.093086 2.733390 38 H 3.225357 2.418295 2.703002 3.786242 3.728879 39 H 3.746289 3.881245 2.131194 3.615206 4.907572 40 H 5.161666 5.049979 3.426969 5.635912 6.479558 41 H 5.624140 5.704421 3.426538 5.380072 7.007166 42 H 4.969642 2.862386 3.711748 6.238532 5.568640 43 H 4.949648 5.364382 7.153402 5.830682 3.498193 44 H 6.419482 4.448489 4.798631 7.183246 6.978317 45 H 6.339656 6.867390 8.570086 6.883480 4.849139 46 H 4.547185 5.149486 6.111801 4.616006 3.709175 47 H 8.285587 8.719468 10.374907 8.627781 6.868242 48 H 7.027734 7.464008 8.476792 6.967911 6.135496 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620623 6.751775 0.000000 19 C 1.385830 2.786141 7.983725 0.000000 20 C 2.762045 1.392013 8.096793 2.428527 0.000000 21 C 3.440353 4.090215 6.840813 4.147699 4.709716 22 C 6.648718 7.243273 1.373378 8.011589 8.524002 23 C 2.370378 2.387622 8.613962 1.388696 1.387837 24 C 7.881118 7.709852 1.467735 9.232568 9.085674 25 C 4.603366 4.080365 7.279749 5.198601 4.728416 26 C 9.106817 9.076657 2.508191 10.473578 10.449522 27 C 8.053798 7.461034 2.478592 9.350832 8.835713 28 C 10.293221 10.057266 3.777470 11.649725 11.440160 29 C 9.370119 8.619752 3.758571 10.646881 9.980087 30 C 10.414469 9.856386 4.267149 11.731807 11.230970 31 C 11.754070 11.065235 5.695662 13.054468 12.426883 32 H 2.755093 3.857354 4.315326 3.989267 4.830674 33 H 4.123354 4.468659 3.613325 5.446780 5.718561 34 H 2.909057 4.160996 4.714458 4.188931 5.155747 35 H 4.550484 3.809584 4.075327 5.572158 4.968451 36 H 3.361578 2.986910 5.339845 4.148454 3.837473 37 H 4.552380 4.617143 4.323438 5.521540 5.573076 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355177 1.084343 6.524458 3.870433 2.149155 40 H 2.154283 3.869951 8.651726 1.083858 3.414817 41 H 3.846560 2.167046 8.857450 3.404513 1.084608 42 H 3.348614 4.590989 7.110509 3.981155 5.089887 43 H 7.567551 8.279121 2.219711 8.922189 9.548599 44 H 5.484125 4.605323 7.995013 5.958828 5.139737 45 H 9.245917 9.484278 2.740923 10.618168 10.833805 46 H 7.275041 6.488336 2.666108 8.525857 7.851136 47 H 11.234532 11.094400 4.655269 12.600874 12.476678 48 H 9.697454 8.689213 4.628207 10.915626 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854382 0.000000 23 C 4.711922 8.835274 0.000000 24 C 7.860862 2.536321 9.745507 0.000000 25 C 2.089868 7.649850 5.229785 8.000669 0.000000 26 C 8.956936 3.029839 11.059242 1.403627 9.169870 27 C 7.984131 3.768227 9.670125 1.403630 7.769298 28 C 10.004113 4.411476 12.148411 2.425153 10.005243 29 C 9.140085 4.951298 10.892668 2.426028 8.733901 30 C 10.089510 5.212497 12.076066 2.799648 9.809616 31 C 11.324922 6.617334 13.335412 4.228187 10.895569 32 H 4.797995 4.233723 4.857395 5.688929 5.924696 33 H 3.247187 3.775447 6.101289 4.632100 3.889984 34 H 2.645731 4.498236 5.139475 5.982661 4.132622 35 H 6.304950 4.871667 5.719061 4.864297 6.452197 36 H 5.961858 5.803167 4.322766 6.375346 6.415590 37 H 6.876258 4.697682 5.948861 5.370287 7.496915 38 H 3.670971 5.579722 5.075817 5.536895 3.129000 39 H 4.554003 7.206653 3.374994 7.310136 4.102693 40 H 4.638257 8.531001 2.164101 9.965658 5.933380 41 H 5.519571 9.390201 2.146743 9.746194 5.203566 42 H 1.080768 6.923075 4.803511 8.248534 3.149763 43 H 7.584804 1.081203 9.808186 2.945840 8.443531 44 H 3.135220 8.478633 5.778395 8.579134 1.081219 45 H 9.135714 2.738512 11.322700 2.164574 9.573127 46 H 7.326229 4.029112 8.748938 2.148172 7.002200 47 H 10.886877 5.076504 13.148642 3.409850 10.947474 48 H 9.442544 5.892867 11.027638 3.411086 8.807574 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793136 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810286 6.134508 8.076436 7.512870 8.386328 33 H 5.732437 4.912379 6.826528 6.151686 7.009335 34 H 7.025599 6.429251 8.245521 7.742164 8.564238 35 H 6.188022 4.660963 7.125906 5.841614 6.979971 36 H 7.661226 6.340473 8.715634 7.574529 8.680492 37 H 6.510342 5.573637 7.606851 6.817901 7.743653 38 H 6.875144 5.164539 7.722426 6.240639 7.449097 39 H 8.704205 6.881848 9.575613 7.946617 9.241730 40 H 11.150174 10.190952 12.375719 11.515048 12.545939 41 H 11.133144 9.364079 12.047997 10.426538 11.729445 42 H 9.279956 8.532149 10.409044 9.746033 10.623489 43 H 2.927463 4.311184 4.259346 5.312262 5.292571 44 H 9.751013 8.197410 10.478102 9.043537 10.156519 45 H 1.085277 3.406938 2.133533 3.878283 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413196 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785068 0.000000 33 H 8.324252 3.300745 0.000000 34 H 9.927212 2.577939 1.778457 0.000000 35 H 8.219211 3.061658 4.289972 4.727905 0.000000 36 H 9.955400 2.501118 4.743211 4.519876 1.775655 37 H 9.049491 2.483795 4.906066 4.855771 1.774297 38 H 8.614337 4.033244 2.566971 3.473979 3.487210 39 H 10.381482 4.310796 4.507705 4.621124 3.491374 40 H 13.895596 4.521075 6.125968 4.662364 6.452117 41 H 12.859550 5.808985 6.569869 6.159164 5.525998 42 H 11.906711 4.727152 3.640892 2.544185 6.712145 43 H 6.626580 5.172263 4.590871 5.263719 5.934388 44 H 11.148160 6.857778 4.779966 5.184239 7.047475 45 H 4.583063 6.842575 5.943792 7.048331 6.647894 46 H 4.597579 5.563242 4.414421 5.917103 3.817592 47 H 2.673750 8.957175 7.721293 9.091365 8.142038 48 H 2.673390 8.041725 6.638497 8.268388 6.066513 36 37 38 39 40 36 H 0.000000 37 H 1.774328 0.000000 38 H 3.983673 4.822040 0.000000 39 H 3.134719 4.672884 2.394302 0.000000 40 H 4.960413 6.180216 6.006813 4.954214 0.000000 41 H 4.505686 6.274828 4.731285 2.501033 4.303223 42 H 6.195835 7.016239 4.496623 5.224594 4.234995 43 H 6.849162 5.674812 6.556693 8.261337 9.376351 44 H 7.091792 8.242657 3.647724 4.459292 6.724889 45 H 7.970233 6.712381 7.409684 9.223330 11.207291 46 H 5.513836 4.974246 4.243785 5.854381 9.416651 47 H 9.700530 8.515493 8.757887 10.637978 13.290562 48 H 7.822030 7.237427 6.325713 7.910755 11.840324 41 42 43 44 45 41 H 0.000000 42 H 5.989477 0.000000 43 H 10.433092 7.587712 0.000000 44 H 5.408673 4.166922 9.274834 0.000000 45 H 11.589761 9.338255 2.281064 10.236636 0.000000 46 H 8.334835 7.936860 4.777695 7.401789 4.298912 47 H 13.105133 11.247222 4.716004 11.429496 2.459397 48 H 10.352034 10.137554 6.332115 8.996909 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0627991 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1358127880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0815559283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001388 -0.000001690 -0.000001277 2 9 0.000001003 -0.000001241 0.000001260 3 9 -0.000000454 0.000000922 0.000002755 4 8 -0.000000603 0.000000815 0.000000847 5 7 0.000000363 -0.000000339 0.000002298 6 7 -0.000000322 -0.000000380 -0.000001448 7 7 -0.000000122 0.000000334 0.000002554 8 7 0.000000109 -0.000000770 0.000004425 9 7 -0.000000763 0.000001248 -0.000003444 10 6 -0.000000019 0.000000234 0.000000312 11 6 0.000000334 -0.000000566 -0.000000497 12 6 0.000000439 -0.000000960 0.000001212 13 6 -0.000000073 0.000000227 0.000001510 14 6 -0.000000369 0.000000791 -0.000001212 15 6 0.000000377 -0.000000493 -0.000001570 16 6 0.000000175 -0.000000291 0.000000951 17 6 -0.000000876 0.000001151 0.000001416 18 6 0.000000956 -0.000000468 -0.000001817 19 6 0.000000010 -0.000000182 0.000001766 20 6 -0.000000884 0.000001358 0.000002038 21 6 0.000000146 -0.000000663 0.000003282 22 6 0.000001030 -0.000001649 -0.000001888 23 6 -0.000000812 0.000000561 0.000002345 24 6 0.000000230 -0.000000306 -0.000002277 25 6 0.000000199 0.000000036 0.000003536 26 6 0.000000402 -0.000000766 -0.000002815 27 6 -0.000000324 0.000000492 -0.000001726 28 6 0.000000486 -0.000000246 -0.000003372 29 6 -0.000000583 0.000001023 -0.000002316 30 6 -0.000000326 0.000000453 -0.000002733 31 6 -0.000000683 0.000000899 -0.000003157 32 1 0.000000504 -0.000000746 -0.000000611 33 1 0.000000581 -0.000000862 0.000000847 34 1 0.000001000 -0.000001254 0.000001186 35 1 -0.000000797 0.000001016 -0.000001323 36 1 -0.000000591 0.000000829 -0.000000905 37 1 -0.000000202 0.000000350 -0.000002109 38 1 -0.000000630 0.000000751 0.000001281 39 1 -0.000001222 0.000001641 0.000001309 40 1 0.000000481 -0.000000688 0.000001984 41 1 -0.000001459 0.000002010 0.000002330 42 1 0.000001131 -0.000001615 0.000003088 43 1 0.000001550 -0.000002160 -0.000002162 44 1 -0.000000620 0.000000751 0.000004271 45 1 0.000001107 -0.000001396 -0.000003087 46 1 -0.000000710 0.000000934 -0.000001465 47 1 0.000000567 -0.000000717 -0.000003646 48 1 -0.000001123 0.000001623 -0.000001948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004425 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000081 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 6.64D-11 DEPred=-1.99D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.57733688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39080 0.60920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 -0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53745 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 -0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 -0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 -0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 -0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83992 -0.00000 -0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 -0.00000 0.00000 0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 -0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 -0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 -0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 -0.00000 0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.045371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632375 2.627217 2 9 0 -3.562716 -1.019391 1.751028 3 9 0 -6.953508 -0.906461 -1.481386 4 8 0 -0.769920 0.276127 -1.203122 5 7 0 -2.139452 1.986225 0.764315 6 7 0 1.556496 -1.068165 0.257566 7 7 0 -1.855719 2.696813 -0.348941 8 7 0 -3.727016 3.486211 0.631610 9 7 0 8.614126 0.926855 -1.746303 10 6 0 -1.497960 -0.215961 -0.101466 11 6 0 -0.872971 -1.582250 0.305328 12 6 0 -1.382472 0.793793 1.068545 13 6 0 -2.971774 -0.418663 -0.466350 14 6 0 -0.802243 -2.536019 -0.888551 15 6 0 0.489480 -1.405532 0.914392 16 6 0 -3.934363 -0.804112 0.467463 17 6 0 -3.417754 -0.207621 -1.772131 18 6 0 2.656132 -0.963918 1.077845 19 6 0 -5.274465 -0.974715 0.158355 20 6 0 -4.752261 -0.367605 -2.134343 21 6 0 -3.261639 2.458897 1.325456 22 6 0 2.412124 -1.233187 2.402277 23 6 0 -5.660250 -0.748764 -1.156404 24 6 0 3.943310 -0.572075 0.491431 25 6 0 -2.836582 3.584769 -0.383135 26 6 0 5.139768 -0.644754 1.221757 27 6 0 3.983327 -0.109712 -0.833256 28 6 0 6.342744 -0.258780 0.652453 29 6 0 5.180906 0.277420 -1.414435 30 6 0 6.368262 0.205830 -0.671541 31 6 0 7.606036 0.603042 -1.263876 32 1 0 -1.530802 -2.008695 1.069481 33 1 0 -0.332058 1.063930 1.199491 34 1 0 -1.766362 0.383442 2.001124 35 1 0 -0.133946 -2.135061 -1.652022 36 1 0 -1.794044 -2.674797 -1.326890 37 1 0 -0.424292 -3.510976 -0.570041 38 1 0 -0.985778 1.225712 -1.277565 39 1 0 -2.686396 0.084266 -2.517596 40 1 0 -5.988679 -1.270782 0.917954 41 1 0 -5.088640 -0.201823 -3.152056 42 1 0 -3.687837 2.036038 2.224125 43 1 0 3.095439 -1.208809 3.239825 44 1 0 -2.900921 4.328221 -1.165550 45 1 0 5.137316 -1.016740 2.241290 46 1 0 3.057954 -0.056536 -1.396691 47 1 0 7.264296 -0.319343 1.222357 48 1 0 5.204640 0.636849 -2.438254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545421 4.266741 6.301802 0.000000 5 N 4.998345 3.468862 6.048631 2.944633 0.000000 6 N 2.562168 5.332835 8.687363 3.058258 4.821423 7 N 5.869597 4.597160 6.344562 2.787169 1.350844 8 N 7.094659 4.645486 5.845559 4.734480 2.188133 9 N 9.345173 12.817748 15.677451 9.422251 11.093463 10 C 3.815709 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593713 2.916656 6.358416 2.409081 1.444807 13 C 4.998478 2.372098 4.137929 2.423578 2.826797 14 C 3.952752 4.109470 6.391007 2.829870 4.997078 15 C 1.749150 4.155641 7.834980 2.982941 4.293929 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588952 18 C 2.536710 6.255423 9.944755 4.298645 5.639084 19 C 6.554955 2.338523 2.347892 4.869204 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557357 21 C 5.884153 3.517136 5.730087 4.167356 1.340747 22 C 1.712500 6.014029 10.144193 5.040073 5.810712 23 C 7.506173 3.595281 1.342758 4.996790 4.854415 24 C 3.975696 7.624112 11.079010 5.079910 6.604495 25 C 7.016484 5.126423 6.190831 3.986299 2.087577 26 C 4.702662 8.726609 12.394466 6.453872 7.753602 27 C 4.966883 8.028001 10.984955 4.783202 6.665854 28 C 6.077045 9.995175 13.481953 7.370160 8.774976 29 C 6.285576 9.388972 12.192213 5.954577 7.826533 30 C 6.759459 10.295354 13.392632 7.158292 8.809806 31 C 8.183990 11.681736 14.639202 8.382554 10.049940 32 H 2.797388 2.360488 6.093241 3.311205 4.052525 33 H 3.241228 3.883499 7.410340 2.566107 2.075254 34 H 3.293696 2.292896 6.379515 3.357321 2.058593 35 H 4.400842 4.958016 6.931450 2.533732 5.181287 36 H 4.822373 3.916905 5.456276 3.126037 5.120310 37 H 3.893460 4.630881 7.088351 3.855179 5.911133 38 H 5.144991 4.566560 6.340466 0.976652 2.465485 39 H 6.427116 4.495236 4.501501 2.331852 3.832433 40 H 6.973150 2.577306 2.611602 5.841861 5.044625 41 H 8.347286 5.199720 2.601035 4.762155 5.368727 42 H 5.781119 3.094370 5.749237 4.832966 2.128620 43 H 2.449357 6.825204 11.106871 6.073369 6.613658 44 H 7.958092 6.127100 6.627602 4.578432 3.128764 45 H 4.435178 8.713834 12.651423 6.959232 8.009407 46 H 4.893489 7.393815 10.047832 3.847175 5.987976 47 H 6.780615 10.862492 14.484505 8.413451 9.693086 48 H 7.109493 9.856964 12.293004 6.111549 8.124835 6 7 8 9 10 6 N 0.000000 7 N 5.117238 0.000000 8 N 6.985538 2.255300 0.000000 9 N 7.603009 10.709950 12.826089 0.000000 10 C 3.191372 2.945079 4.383169 10.308530 0.000000 11 C 2.483722 4.438947 5.825919 10.025458 1.556547 12 C 3.572409 2.419651 3.596792 10.386195 1.549796 13 C 4.631537 3.311428 4.126008 11.733788 1.531782 14 C 3.005301 5.365028 6.865307 10.069521 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501210 4.152560 4.298466 12.859300 2.570149 17 C 5.440898 3.591819 4.417919 12.085274 2.544956 18 C 1.375835 5.982765 7.794059 6.859192 4.382544 19 C 6.832320 5.042350 4.745359 14.146966 3.860726 20 C 6.783246 4.579112 4.853196 13.434526 3.840059 21 C 6.065887 2.199277 1.324150 12.361903 3.507355 22 C 2.314976 6.420949 7.943363 7.767968 4.753129 23 C 7.360893 5.196004 4.986923 14.384488 4.326827 24 C 2.449015 6.709739 8.678896 5.391732 5.485048 25 C 6.431130 1.323528 1.353623 11.833911 4.039405 26 C 3.734806 7.910120 9.799643 4.832235 6.781903 27 C 2.828079 6.496584 8.632838 4.832435 5.530941 28 C 4.870237 8.772292 10.743624 3.509834 7.876983 29 C 4.212189 7.516837 9.686781 3.509829 6.824556 30 C 5.063536 8.599007 10.694565 2.592084 7.898122 31 C 6.457915 9.733746 11.846671 1.163544 9.214375 32 H 3.327943 4.925373 5.933723 10.930034 2.141516 33 H 2.999948 2.717626 4.208999 9.419697 2.165626 34 H 4.023498 3.298860 3.917513 11.049572 2.202773 35 H 2.764487 5.292403 7.051512 9.268926 2.819167 36 H 4.039541 5.460255 6.747601 11.021698 2.763188 37 H 3.252042 6.374521 7.830235 10.137600 3.497063 38 H 3.752554 1.945065 4.033508 9.615986 1.929756 39 H 5.199208 3.495497 4.751170 11.358110 2.709281 40 H 7.576729 5.867554 5.275044 15.005658 4.724238 41 H 7.518903 5.168300 5.456349 13.820849 4.711611 42 H 6.403629 3.227065 2.154215 12.974317 3.908381 43 H 3.358867 7.255831 8.682850 7.738116 5.766219 44 H 7.142465 2.102567 2.149697 12.020935 4.873414 45 H 4.093907 8.330805 10.071942 5.636192 7.082135 46 H 2.452415 5.729127 7.918389 5.653347 4.739133 47 H 5.836997 9.733491 11.646466 3.491131 8.862298 48 H 4.845975 7.645741 9.864958 3.491060 7.149315 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060770 0.000000 15 C 1.502818 2.892231 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827329 4.486852 17 C 3.561090 3.635195 1.395888 3.611516 4.890693 18 C 3.665199 4.404538 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851231 5.829259 20 C 4.740912 4.791953 2.440275 4.675110 6.152067 21 C 4.803880 2.523855 3.402196 5.991631 5.401267 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183266 6.522171 24 C 4.924596 5.528346 6.982783 5.318054 3.578056 25 C 5.570264 3.465740 4.006578 6.469778 6.135909 26 C 6.154004 6.680756 8.288422 6.583144 4.722121 27 C 5.200805 5.764110 6.971621 5.365790 4.115870 28 C 7.344291 7.807688 9.382831 7.655805 5.970289 29 C 6.562422 7.036317 8.237086 6.632501 5.501385 30 C 7.522430 7.965392 9.363138 7.679907 6.298551 31 C 8.895587 9.288157 10.656923 8.982970 7.708735 32 H 1.094772 2.806411 2.638821 2.154706 2.114095 33 H 2.845063 1.092469 3.455605 4.188153 2.618100 34 H 2.745508 1.088790 2.860911 4.219359 3.077375 35 H 2.164018 4.187898 3.522088 1.090998 2.739955 36 H 2.169371 4.235401 2.686581 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786244 3.728875 39 H 3.746290 3.881244 2.131195 3.615206 4.907569 40 H 5.161665 5.049979 3.426969 5.635902 6.479561 41 H 5.624139 5.704420 3.426537 5.380067 7.007163 42 H 4.969634 2.862385 3.711733 6.238518 5.568643 43 H 4.949647 5.364378 7.153400 5.830686 3.498193 44 H 6.419481 4.448488 4.798626 7.183242 6.978317 45 H 6.339661 6.867386 8.570084 6.883493 4.849143 46 H 4.547180 5.149547 6.111816 4.615969 3.709172 47 H 8.285589 8.719479 10.374908 8.627783 6.868244 48 H 7.027731 7.464068 8.476807 6.967878 6.135494 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620629 6.751773 0.000000 19 C 1.385830 2.786141 7.983730 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440340 4.090200 6.840832 4.147684 4.709700 22 C 6.648722 7.243269 1.373378 8.011594 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881126 7.709851 1.467735 9.232574 9.085672 25 C 4.603360 4.080355 7.279761 5.198594 4.728405 26 C 9.106822 9.076653 2.508191 10.473583 10.449519 27 C 8.053811 7.461037 2.478592 9.350841 8.835713 28 C 10.293228 10.057263 3.777470 11.649731 11.440157 29 C 9.370133 8.619755 3.758572 10.646891 9.980086 30 C 10.414480 9.856386 4.267149 11.731815 11.230967 31 C 11.754082 11.065236 5.695662 13.054477 12.426881 32 H 2.755096 3.857358 4.315327 3.989270 4.830679 33 H 4.123354 4.468657 3.613343 5.446781 5.718560 34 H 2.909060 4.160998 4.714475 4.188934 5.155749 35 H 4.550474 3.809573 4.075326 5.572144 4.968436 36 H 3.361567 2.986910 5.339843 4.148440 3.837468 37 H 4.552376 4.617141 4.323430 5.521535 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355177 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651733 1.083858 3.414817 41 H 3.846560 2.167045 8.857445 3.404513 1.084608 42 H 3.348596 4.590971 7.110530 3.981134 5.089866 43 H 7.567555 8.279116 2.219712 8.922194 9.548596 44 H 5.484121 4.605314 7.995023 5.958822 5.139727 45 H 9.245920 9.484273 2.740924 10.618171 10.833801 46 H 7.275056 6.488342 2.666108 8.525868 7.851137 47 H 11.234537 11.094396 4.655269 12.600878 12.476674 48 H 9.697471 8.689219 4.628207 10.915637 10.012050 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711906 8.835275 0.000000 24 C 7.860895 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229776 8.000697 0.000000 26 C 8.956955 3.029839 11.059243 1.403627 9.169880 27 C 7.984192 3.768229 9.670128 1.403630 7.769360 28 C 10.004143 4.411476 12.148411 2.425153 10.005265 29 C 9.140154 4.951300 10.892671 2.426028 8.733971 30 C 10.089563 5.212499 12.076068 2.799649 9.809666 31 C 11.324982 6.617336 13.335414 4.228188 10.895627 32 H 4.797989 4.233724 4.857399 5.688929 5.924693 33 H 3.247190 3.775443 6.101289 4.632130 3.889984 34 H 2.645731 4.498239 5.139478 5.982686 4.132621 35 H 6.304941 4.871672 5.719046 4.864292 6.452191 36 H 5.961845 5.803170 4.322755 6.375340 6.415585 37 H 6.876251 4.697685 5.948856 5.370270 7.496911 38 H 3.670968 5.579709 5.075817 5.536903 3.128998 39 H 4.553991 7.206646 3.374994 7.310132 4.102682 40 H 4.638244 8.531009 2.164101 9.965666 5.933374 41 H 5.519554 9.390196 2.146743 9.746189 5.203554 42 H 1.080768 6.923084 4.803490 8.248569 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443524 44 H 3.135220 8.478626 5.778387 8.579160 1.081219 45 H 9.135712 2.738510 11.322701 2.164574 9.573115 46 H 7.326305 4.029114 8.748943 2.148171 7.002282 47 H 10.886898 5.076504 13.148642 3.409850 10.947485 48 H 9.442629 5.892870 11.027642 3.411086 8.807666 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717237 3.717187 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512868 8.386327 33 H 5.732449 4.912438 6.826551 6.151746 7.009378 34 H 7.025612 6.429295 8.245542 7.742210 8.564274 35 H 6.188027 4.660939 7.125907 5.841589 6.979959 36 H 7.661229 6.340453 8.715633 7.574509 8.680480 37 H 6.510340 5.573597 7.606842 6.817858 7.743625 38 H 6.875141 5.164569 7.722429 6.240672 7.449116 39 H 8.704199 6.881848 9.575608 7.946617 9.241728 40 H 11.150181 10.190962 12.375727 11.515059 12.545949 41 H 11.133138 9.364075 12.047990 10.426532 11.729439 42 H 9.279979 8.532209 10.409078 9.746100 10.623543 43 H 2.927462 4.311188 4.259347 5.312267 5.292575 44 H 9.751020 8.197472 10.478123 9.043609 10.156569 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324298 3.300744 0.000000 34 H 9.927251 2.577938 1.778457 0.000000 35 H 8.219197 3.061658 4.289978 4.727907 0.000000 36 H 9.955386 2.501117 4.743214 4.519875 1.775655 37 H 9.049460 2.483797 4.906069 4.855773 1.774296 38 H 8.614359 4.033245 2.566968 3.473979 3.487210 39 H 10.381479 4.310801 4.507703 4.621125 3.491365 40 H 13.895606 4.521077 6.125969 4.662367 6.452104 41 H 12.859543 5.808990 6.569867 6.159166 5.525984 42 H 11.906772 4.727142 3.640896 2.544184 6.712133 43 H 6.626584 5.172264 4.590865 5.263720 5.934394 44 H 11.148219 6.857776 4.779966 5.184239 7.047469 45 H 4.583063 6.842580 5.943785 7.048330 6.647911 46 H 4.597579 5.563237 4.414497 5.917158 3.817550 47 H 2.673750 8.957177 7.721306 9.091379 8.142044 48 H 2.673390 8.041721 6.638570 8.268443 6.066477 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983679 4.822040 0.000000 39 H 3.134725 4.672885 2.394302 0.000000 40 H 4.960398 6.180210 6.006813 4.954214 0.000000 41 H 4.505684 6.274825 4.731284 2.501032 4.303223 42 H 6.195816 7.016228 4.496619 5.224579 4.234975 43 H 6.849164 5.674818 6.556678 8.261329 9.376359 44 H 7.091789 8.242653 3.647723 4.459283 6.724884 45 H 7.970246 6.712397 7.409670 9.223323 11.207297 46 H 5.513806 4.974188 4.243834 5.854385 9.416663 47 H 9.700534 8.515491 8.757884 10.637971 13.290569 48 H 7.822001 7.237371 6.325759 7.910758 11.840336 41 42 43 44 45 41 H 0.000000 42 H 5.989457 0.000000 43 H 10.433087 7.587721 0.000000 44 H 5.408661 4.166922 9.274824 0.000000 45 H 11.589755 9.338258 2.281057 10.236621 0.000000 46 H 8.334831 7.936931 4.777700 7.401872 4.298911 47 H 13.105126 11.247248 4.716004 11.429505 2.459396 48 H 10.352028 10.137636 6.332121 8.997006 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0627989 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1356113306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813544199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 836. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 814 243. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001291 -0.000001749 -0.000001392 2 9 0.000000866 -0.000001212 0.000001019 3 9 -0.000000663 0.000000885 0.000002722 4 8 -0.000000550 0.000000793 0.000000631 5 7 0.000000466 -0.000000543 0.000002273 6 7 0.000000077 -0.000000191 -0.000001384 7 7 -0.000000235 0.000000209 0.000002701 8 7 0.000000275 -0.000000450 0.000004072 9 7 -0.000000793 0.000001269 -0.000003448 10 6 -0.000000050 0.000000077 0.000000548 11 6 0.000000218 -0.000000275 -0.000000573 12 6 0.000000485 -0.000000766 0.000001204 13 6 -0.000000177 0.000000252 0.000001215 14 6 -0.000000384 0.000000587 -0.000001257 15 6 0.000000438 -0.000000599 -0.000001220 16 6 0.000000263 -0.000000385 0.000001402 17 6 -0.000000855 0.000001124 0.000001461 18 6 0.000000612 -0.000000667 -0.000001820 19 6 0.000000072 -0.000000182 0.000001864 20 6 -0.000000989 0.000001339 0.000002034 21 6 0.000000510 -0.000000880 0.000003218 22 6 0.000001160 -0.000001573 -0.000001991 23 6 -0.000000543 0.000000675 0.000002197 24 6 0.000000197 -0.000000309 -0.000002228 25 6 -0.000000187 0.000000154 0.000003754 26 6 0.000000593 -0.000000760 -0.000002838 27 6 -0.000000354 0.000000585 -0.000001912 28 6 0.000000364 -0.000000345 -0.000003214 29 6 -0.000000640 0.000001002 -0.000002239 30 6 -0.000000293 0.000000503 -0.000002828 31 6 -0.000000694 0.000000879 -0.000003131 32 1 0.000000528 -0.000000740 -0.000000587 33 1 0.000000567 -0.000000825 0.000000882 34 1 0.000000952 -0.000001349 0.000001142 35 1 -0.000000747 0.000001073 -0.000001334 36 1 -0.000000591 0.000000838 -0.000000896 37 1 -0.000000212 0.000000358 -0.000002100 38 1 -0.000000622 0.000000804 0.000001297 39 1 -0.000001189 0.000001620 0.000001346 40 1 0.000000458 -0.000000695 0.000002024 41 1 -0.000001472 0.000002006 0.000002319 42 1 0.000001038 -0.000001564 0.000003163 43 1 0.000001551 -0.000002129 -0.000002223 44 1 -0.000000599 0.000000709 0.000004286 45 1 0.000001090 -0.000001436 -0.000003077 46 1 -0.000000657 0.000000954 -0.000001456 47 1 0.000000575 -0.000000738 -0.000003634 48 1 -0.000001151 0.000001666 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004286 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000019 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.50D-11 DEPred=-3.05D-11 R= 4.93D-01 Trust test= 4.93D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.30851009D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 -0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 -0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55273 -0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 0.00000 0.00000 -3.12124 D105 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D106 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 0.00000 0.00000 -0.00000 -0.00000 3.12497 D112 -0.01039 0.00000 0.00000 -0.00000 -0.00000 -0.01039 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.102664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632385 2.627217 2 9 0 -3.562714 -1.019385 1.751031 3 9 0 -6.953511 -0.906458 -1.481379 4 8 0 -0.769920 0.276119 -1.203127 5 7 0 -2.139445 1.986225 0.764308 6 7 0 1.556494 -1.068167 0.257567 7 7 0 -1.855713 2.696809 -0.348951 8 7 0 -3.727005 3.486216 0.631602 9 7 0 8.614120 0.926874 -1.746296 10 6 0 -1.497959 -0.215965 -0.101469 11 6 0 -0.872973 -1.582254 0.305329 12 6 0 -1.382468 0.793793 1.068539 13 6 0 -2.971774 -0.418665 -0.466349 14 6 0 -0.802246 -2.536026 -0.888548 15 6 0 0.489479 -1.405537 0.914393 16 6 0 -3.934363 -0.804109 0.467466 17 6 0 -3.417756 -0.207626 -1.772131 18 6 0 2.656131 -0.963922 1.077845 19 6 0 -5.274465 -0.974711 0.158360 20 6 0 -4.752263 -0.367608 -2.134340 21 6 0 -3.261629 2.458903 1.325450 22 6 0 2.412124 -1.233195 2.402276 23 6 0 -5.660252 -0.748763 -1.156399 24 6 0 3.943307 -0.572076 0.491432 25 6 0 -2.836573 3.584768 -0.383146 26 6 0 5.139768 -0.644768 1.221753 27 6 0 3.983321 -0.109695 -0.833249 28 6 0 6.342743 -0.258789 0.652450 29 6 0 5.180900 0.277442 -1.414426 30 6 0 6.368257 0.205840 -0.671537 31 6 0 7.606031 0.603056 -1.263871 32 1 0 -1.530804 -2.008695 1.069483 33 1 0 -0.332053 1.063927 1.199483 34 1 0 -1.766358 0.383444 2.001120 35 1 0 -0.133948 -2.135070 -1.652020 36 1 0 -1.794047 -2.674803 -1.326887 37 1 0 -0.424297 -3.510983 -0.570035 38 1 0 -0.985777 1.225704 -1.277572 39 1 0 -2.686399 0.084257 -2.517598 40 1 0 -5.988679 -1.270773 0.917962 41 1 0 -5.088644 -0.201830 -3.152053 42 1 0 -3.687826 2.036049 2.224122 43 1 0 3.095439 -1.208818 3.239824 44 1 0 -2.900912 4.328218 -1.165563 45 1 0 5.137318 -1.016768 2.241281 46 1 0 3.057947 -0.056508 -1.396680 47 1 0 7.264297 -0.319363 1.222351 48 1 0 5.204631 0.636886 -2.438241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545425 4.266741 6.301802 0.000000 5 N 4.998350 3.468863 6.048632 2.944633 0.000000 6 N 2.562168 5.332833 8.687363 3.058257 4.821417 7 N 5.869603 4.597160 6.344562 2.787168 1.350844 8 N 7.094665 4.645488 5.845564 4.734480 2.188134 9 N 9.345172 12.817742 15.677450 9.422246 11.093445 10 C 3.815712 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105090 6.373537 2.395748 3.814270 12 C 3.593719 2.916656 6.358416 2.409081 1.444807 13 C 4.998479 2.372098 4.137929 2.423578 2.826797 14 C 3.952749 4.109472 6.391009 2.829870 4.997078 15 C 1.749150 4.155640 7.834979 2.982942 4.293928 16 C 5.235166 1.353516 3.594958 3.737844 3.331038 17 C 6.233383 3.618374 3.615863 2.751147 3.588953 18 C 2.536710 6.255421 9.944754 4.298646 5.639080 19 C 6.554955 2.338523 2.347892 4.869204 4.354614 20 C 7.394583 4.115331 2.358433 4.140121 4.557358 21 C 5.884158 3.517138 5.730090 4.167357 1.340747 22 C 1.712500 6.014027 10.144193 5.040076 5.810713 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624109 11.079009 5.079909 6.604487 25 C 7.016490 5.126424 6.190832 3.986300 2.087577 26 C 4.702662 8.726607 12.394466 6.453874 7.753601 27 C 4.966883 8.027994 10.984954 4.783196 6.665834 28 C 6.077045 9.995172 13.481953 7.370160 8.774971 29 C 6.285575 9.388965 12.192212 5.954570 7.826511 30 C 6.759459 10.295349 13.392631 7.158289 8.809792 31 C 8.183990 11.681730 14.639201 8.382549 10.049924 32 H 2.797387 2.360488 6.093240 3.311205 4.052526 33 H 3.241235 3.883499 7.410340 2.566107 2.075254 34 H 3.293701 2.292896 6.379514 3.357321 2.058593 35 H 4.400840 4.958018 6.931453 2.533732 5.181287 36 H 4.822371 3.916908 5.456279 3.126035 5.120310 37 H 3.893455 4.630882 7.088352 3.855178 5.911133 38 H 5.144996 4.566560 6.340465 0.976652 2.465485 39 H 6.427118 4.495236 4.501501 2.331852 3.832433 40 H 6.973149 2.577306 2.611601 5.841861 5.044626 41 H 8.347287 5.199720 2.601035 4.762155 5.368728 42 H 5.781123 3.094373 5.749241 4.832967 2.128620 43 H 2.449357 6.825203 11.106871 6.073373 6.613660 44 H 7.958099 6.127100 6.627603 4.578432 3.128764 45 H 4.435178 8.713834 12.651423 6.959236 8.009413 46 H 4.893488 7.393807 10.047830 3.847164 5.987948 47 H 6.780615 10.862490 14.484505 8.413452 9.693085 48 H 7.109492 9.856955 12.293002 6.111540 8.124807 6 7 8 9 10 6 N 0.000000 7 N 5.117233 0.000000 8 N 6.985533 2.255300 0.000000 9 N 7.603009 10.709932 12.826067 0.000000 10 C 3.191370 2.945079 4.383170 10.308525 0.000000 11 C 2.483722 4.438946 5.825920 10.025458 1.556547 12 C 3.572403 2.419651 3.596792 10.386182 1.549796 13 C 4.631536 3.311428 4.126011 11.733784 1.531782 14 C 3.005303 5.365027 6.865309 10.069527 2.546801 15 C 1.297597 4.891340 6.464360 8.861670 2.529222 16 C 5.501209 4.152560 4.298469 12.859295 2.570149 17 C 5.440898 3.591819 4.417922 12.085272 2.544956 18 C 1.375835 5.982762 7.794054 6.859192 4.382543 19 C 6.832319 5.042350 4.745362 14.146962 3.860726 20 C 6.783246 4.579112 4.853200 13.434525 3.840060 21 C 6.065881 2.199277 1.324150 12.361883 3.507356 22 C 2.314976 6.420952 7.943364 7.767967 4.753130 23 C 7.360892 5.196004 4.986927 14.384486 4.326827 24 C 2.449016 6.709731 8.678886 5.391732 5.485046 25 C 6.431124 1.323528 1.353623 11.833890 4.039406 26 C 3.734805 7.910121 9.799641 4.832235 6.781903 27 C 2.828081 6.496563 8.632815 4.832435 5.530934 28 C 4.870236 8.772289 10.743617 3.509834 7.876981 29 C 4.212190 7.516814 9.686755 3.509829 6.824549 30 C 5.063536 8.598993 10.694548 2.592084 7.898117 31 C 6.457915 9.733729 11.846651 1.163544 9.214370 32 H 3.327944 4.925373 5.933725 10.930035 2.141516 33 H 2.999940 2.717627 4.208999 9.419682 2.165626 34 H 4.023493 3.298860 3.917513 11.049559 2.202773 35 H 2.764489 5.292402 7.051514 9.268932 2.819167 36 H 4.039542 5.460254 6.747604 11.021703 2.763187 37 H 3.252047 6.374521 7.830236 10.137610 3.497063 38 H 3.752551 1.945064 4.033508 9.615978 1.929756 39 H 5.199208 3.495497 4.751173 11.358109 2.709281 40 H 7.576728 5.867554 5.275047 15.005654 4.724238 41 H 7.518903 5.168300 5.456353 13.820849 4.711611 42 H 6.403623 3.227065 2.154215 12.974296 3.908382 43 H 3.358867 7.255835 8.682851 7.738114 5.766221 44 H 7.142460 2.102567 2.149697 12.020913 4.873414 45 H 4.093905 8.330813 10.071949 5.636192 7.082137 46 H 2.452417 5.729097 7.918358 5.653347 4.739123 47 H 5.836996 9.733492 11.646464 3.491131 8.862297 48 H 4.845976 7.645709 9.864924 3.491060 7.149306 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529714 3.905706 3.060771 0.000000 15 C 1.502818 2.892230 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827331 4.486852 17 C 3.561090 3.635195 1.395888 3.611517 4.890693 18 C 3.665199 4.404534 5.861327 4.277684 2.217232 19 C 4.445655 4.370775 2.449864 4.851233 5.829258 20 C 4.740912 4.791953 2.440275 4.675111 6.152067 21 C 4.803881 2.523855 3.402199 5.991633 5.401266 22 C 3.912913 4.504049 6.154578 4.781116 2.437224 23 C 5.074386 5.062536 2.795182 5.183268 6.522171 24 C 4.924596 5.528339 6.982781 5.318057 3.578056 25 C 5.570264 3.465740 4.006580 6.469779 6.135908 26 C 6.154004 6.680755 8.288421 6.583142 4.722121 27 C 5.200806 5.764094 6.971616 5.365799 4.115871 28 C 7.344290 7.807684 9.382830 7.655805 5.970288 29 C 6.562423 7.036301 8.237082 6.632510 5.501386 30 C 7.522430 7.965381 9.363135 7.679912 6.298551 31 C 8.895587 9.288144 10.656919 8.982975 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114095 33 H 2.845062 1.092469 3.455605 4.188152 2.618099 34 H 2.745508 1.088790 2.860911 4.219360 3.077374 35 H 2.164018 4.187897 3.522090 1.090998 2.739955 36 H 2.169371 4.235401 2.686583 1.093192 3.442218 37 H 2.165079 4.704690 4.007845 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728876 39 H 3.746290 3.881244 2.131195 3.615206 4.907570 40 H 5.161665 5.049979 3.426969 5.635905 6.479560 41 H 5.624139 5.704420 3.426537 5.380068 7.007164 42 H 4.969636 2.862385 3.711736 6.238521 5.568643 43 H 4.949647 5.364380 7.153401 5.830685 3.498193 44 H 6.419481 4.448488 4.798626 7.183242 6.978317 45 H 6.339659 6.867391 8.570085 6.883487 4.849142 46 H 4.547182 5.149524 6.111810 4.615983 3.709173 47 H 8.285588 8.719478 10.374908 8.627781 6.868243 48 H 7.027732 7.464047 8.476801 6.967890 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620628 6.751773 0.000000 19 C 1.385830 2.786141 7.983728 0.000000 20 C 2.762044 1.392013 8.096791 2.428527 0.000000 21 C 3.440343 4.090203 6.840827 4.147687 4.709703 22 C 6.648722 7.243270 1.373378 8.011593 8.523999 23 C 2.370378 2.387623 8.613963 1.388695 1.387837 24 C 7.881123 7.709850 1.467735 9.232572 9.085672 25 C 4.603361 4.080357 7.279758 5.198596 4.728407 26 C 9.106821 9.076654 2.508191 10.473582 10.449519 27 C 8.053806 7.461034 2.478592 9.350837 8.835711 28 C 10.293226 10.057263 3.777470 11.649729 11.440157 29 C 9.370128 8.619752 3.758572 10.646887 9.980085 30 C 10.414476 9.856385 4.267149 11.731812 11.230967 31 C 11.754078 11.065235 5.695662 13.054473 12.426880 32 H 2.755095 3.857357 4.315327 3.989269 4.830678 33 H 4.123354 4.468657 3.613338 5.446780 5.718560 34 H 2.909059 4.160997 4.714471 4.188934 5.155748 35 H 4.550476 3.809575 4.075327 5.572147 4.968439 36 H 3.361570 2.986910 5.339844 4.148443 3.837469 37 H 4.552377 4.617141 4.323432 5.521537 5.573073 38 H 3.982394 2.865929 4.858595 5.029570 4.178411 39 H 3.355178 1.084343 6.524454 3.870433 2.149155 40 H 2.154283 3.869951 8.651731 1.083858 3.414817 41 H 3.846560 2.167045 8.857446 3.404513 1.084608 42 H 3.348599 4.590975 7.110525 3.981139 5.089871 43 H 7.567554 8.279117 2.219712 8.922193 9.548597 44 H 5.484121 4.605316 7.995020 5.958823 5.139729 45 H 9.245920 9.484275 2.740924 10.618171 10.833803 46 H 7.275050 6.488338 2.666108 8.525863 7.851135 47 H 11.234536 11.094397 4.655269 12.600877 12.476675 48 H 9.697464 8.689215 4.628207 10.915633 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854386 0.000000 23 C 4.711909 8.835275 0.000000 24 C 7.860886 2.536322 9.745507 0.000000 25 C 2.089868 7.649847 5.229778 8.000688 0.000000 26 C 8.956952 3.029839 11.059242 1.403627 9.169880 27 C 7.984171 3.768228 9.670126 1.403630 7.769338 28 C 10.004136 4.411477 12.148411 2.425153 10.005260 29 C 9.140131 4.951299 10.892669 2.426028 8.733946 30 C 10.089547 5.212499 12.076067 2.799649 9.809650 31 C 11.324963 6.617335 13.335413 4.228188 10.895608 32 H 4.797990 4.233724 4.857398 5.688929 5.924694 33 H 3.247190 3.775445 6.101289 4.632121 3.889984 34 H 2.645731 4.498239 5.139477 5.982679 4.132621 35 H 6.304943 4.871671 5.719049 4.864294 6.452192 36 H 5.961848 5.803169 4.322757 6.375342 6.415586 37 H 6.876253 4.697684 5.948857 5.370275 7.496912 38 H 3.670968 5.579713 5.075817 5.536900 3.128998 39 H 4.553993 7.206648 3.374994 7.310132 4.102684 40 H 4.638247 8.531007 2.164101 9.965664 5.933375 41 H 5.519558 9.390197 2.146743 9.746189 5.203556 42 H 1.080768 6.923083 4.803494 8.248559 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443527 44 H 3.135220 8.478628 5.778388 8.579152 1.081218 45 H 9.135718 2.738511 11.322701 2.164574 9.573123 46 H 7.326277 4.029113 8.748940 2.148172 7.002251 47 H 10.886896 5.076504 13.148642 3.409850 10.947485 48 H 9.442599 5.892869 11.027639 3.411086 8.807632 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810287 6.134506 8.076436 7.512869 8.386327 33 H 5.732448 4.912418 6.826546 6.151726 7.009364 34 H 7.025611 6.429280 8.245537 7.742195 8.564263 35 H 6.188025 4.660948 7.125906 5.841599 6.979963 36 H 7.661227 6.340461 8.715633 7.574517 8.680484 37 H 6.510338 5.573611 7.606843 6.817873 7.743634 38 H 6.875143 5.164557 7.722429 6.240660 7.449109 39 H 8.704200 6.881847 9.575609 7.946615 9.241727 40 H 11.150179 10.190958 12.375725 11.515055 12.545946 41 H 11.133139 9.364075 12.047991 10.426532 11.729439 42 H 9.279975 8.532188 10.409071 9.746078 10.623527 43 H 2.927463 4.311187 4.259347 5.312265 5.292574 44 H 9.751020 8.197449 10.478118 9.043583 10.156553 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324284 3.300744 0.000000 34 H 9.927239 2.577938 1.778457 0.000000 35 H 8.219202 3.061658 4.289976 4.727907 0.000000 36 H 9.955391 2.501117 4.743214 4.519875 1.775655 37 H 9.049469 2.483796 4.906068 4.855773 1.774296 38 H 8.614351 4.033245 2.566969 3.473979 3.487209 39 H 10.381479 4.310800 4.507703 4.621125 3.491367 40 H 13.895603 4.521077 6.125969 4.662367 6.452107 41 H 12.859543 5.808989 6.569868 6.159166 5.525986 42 H 11.906753 4.727144 3.640895 2.544184 6.712135 43 H 6.626582 5.172264 4.590867 5.263721 5.934393 44 H 11.148199 6.857776 4.779966 5.184239 7.047469 45 H 4.583063 6.842578 5.943791 7.048334 6.647904 46 H 4.597579 5.563239 4.414470 5.917138 3.817567 47 H 2.673750 8.957176 7.721304 9.091377 8.142041 48 H 2.673390 8.041723 6.638544 8.268424 6.066491 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983678 4.822040 0.000000 39 H 3.134724 4.672885 2.394302 0.000000 40 H 4.960401 6.180212 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195820 7.016231 4.496620 5.224582 4.234979 43 H 6.849164 5.674816 6.556683 8.261331 9.376358 44 H 7.091789 8.242654 3.647722 4.459284 6.724885 45 H 7.970240 6.712388 7.409676 9.223325 11.207296 46 H 5.513818 4.974210 4.243814 5.854381 9.416658 47 H 9.700531 8.515489 8.757886 10.637973 13.290568 48 H 7.822013 7.237391 6.325742 7.910755 11.840331 41 42 43 44 45 41 H 0.000000 42 H 5.989461 0.000000 43 H 10.433088 7.587720 0.000000 44 H 5.408664 4.166922 9.274828 0.000000 45 H 11.589757 9.338263 2.281061 10.236630 0.000000 46 H 8.334831 7.936905 4.777698 7.401840 4.298911 47 H 13.105127 11.247244 4.716005 11.429506 2.459396 48 H 10.352028 10.137607 6.332119 8.996970 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627990 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357498552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814929520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3344 2939. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001313 -0.000001732 -0.000001332 2 9 0.000000881 -0.000001221 0.000001064 3 9 -0.000000648 0.000000887 0.000002720 4 8 -0.000000563 0.000000789 0.000000663 5 7 0.000000364 -0.000000456 0.000002311 6 7 0.000000050 -0.000000219 -0.000001430 7 7 -0.000000189 0.000000217 0.000002700 8 7 0.000000219 -0.000000549 0.000004169 9 7 -0.000000774 0.000001259 -0.000003458 10 6 -0.000000072 0.000000098 0.000000507 11 6 0.000000207 -0.000000323 -0.000000593 12 6 0.000000479 -0.000000788 0.000001215 13 6 -0.000000196 0.000000236 0.000001251 14 6 -0.000000388 0.000000620 -0.000001252 15 6 0.000000464 -0.000000578 -0.000001261 16 6 0.000000259 -0.000000355 0.000001260 17 6 -0.000000820 0.000001125 0.000001507 18 6 0.000000638 -0.000000640 -0.000001825 19 6 0.000000077 -0.000000186 0.000001853 20 6 -0.000000964 0.000001350 0.000002027 21 6 0.000000498 -0.000000899 0.000003238 22 6 0.000001123 -0.000001589 -0.000001960 23 6 -0.000000584 0.000000648 0.000002262 24 6 0.000000201 -0.000000302 -0.000002233 25 6 -0.000000088 0.000000157 0.000003680 26 6 0.000000576 -0.000000755 -0.000002813 27 6 -0.000000356 0.000000566 -0.000001907 28 6 0.000000373 -0.000000303 -0.000003282 29 6 -0.000000583 0.000000989 -0.000002228 30 6 -0.000000247 0.000000511 -0.000002846 31 6 -0.000000774 0.000000864 -0.000003093 32 1 0.000000531 -0.000000744 -0.000000587 33 1 0.000000571 -0.000000825 0.000000880 34 1 0.000000968 -0.000001331 0.000001137 35 1 -0.000000754 0.000001066 -0.000001327 36 1 -0.000000585 0.000000838 -0.000000895 37 1 -0.000000209 0.000000354 -0.000002101 38 1 -0.000000615 0.000000804 0.000001290 39 1 -0.000001200 0.000001626 0.000001343 40 1 0.000000464 -0.000000698 0.000002015 41 1 -0.000001476 0.000002013 0.000002307 42 1 0.000001062 -0.000001557 0.000003116 43 1 0.000001546 -0.000002133 -0.000002220 44 1 -0.000000606 0.000000733 0.000004270 45 1 0.000001085 -0.000001417 -0.000003071 46 1 -0.000000667 0.000000937 -0.000001460 47 1 0.000000566 -0.000000729 -0.000003617 48 1 -0.000001159 0.000001640 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004270 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000029 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -1.36D-11 DEPred=-1.10D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.78913354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A22 1.90173 0.00000 0.00000 -0.00000 -0.00000 1.90173 A23 1.88250 -0.00000 0.00000 0.00000 0.00000 1.88250 A24 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A27 2.14226 -0.00000 0.00000 -0.00000 -0.00000 2.14226 A28 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A33 1.89843 -0.00000 0.00000 -0.00000 -0.00000 1.89843 A34 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15532 0.00000 0.00000 0.00000 0.00000 2.15532 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 A44 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A45 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00215 A46 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A49 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A50 2.12339 0.00000 0.00000 -0.00000 -0.00000 2.12339 A51 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 A52 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A53 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A54 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A55 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A56 2.21512 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10884 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2.10122 A77 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A78 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A81 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A84 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12660 D3 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D4 3.12624 0.00000 0.00000 0.00000 0.00000 3.12625 D5 -2.85326 -0.00000 0.00000 -0.00000 -0.00000 -2.85326 D6 -0.76867 -0.00000 0.00000 -0.00000 -0.00000 -0.76867 D7 1.34107 -0.00000 0.00000 -0.00000 -0.00000 1.34107 D8 3.00623 -0.00000 0.00000 -0.00001 -0.00001 3.00623 D9 0.01308 0.00000 0.00000 0.00000 0.00000 0.01309 D10 -1.01153 -0.00000 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0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.299083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632347 2.627221 2 9 0 -3.562720 -1.019408 1.751019 3 9 0 -6.953498 -0.906470 -1.481411 4 8 0 -0.769917 0.276152 -1.203104 5 7 0 -2.139471 1.986225 0.764338 6 7 0 1.556501 -1.068160 0.257566 7 7 0 -1.855735 2.696825 -0.348910 8 7 0 -3.727053 3.486192 0.631626 9 7 0 8.614141 0.926803 -1.746324 10 6 0 -1.497961 -0.215950 -0.101457 11 6 0 -0.872967 -1.582240 0.305328 12 6 0 -1.382485 0.793796 1.068562 13 6 0 -2.971772 -0.418657 -0.466350 14 6 0 -0.802236 -2.536000 -0.888557 15 6 0 0.489484 -1.405519 0.914393 16 6 0 -3.934363 -0.804121 0.467454 17 6 0 -3.417747 -0.207605 -1.772131 18 6 0 2.656137 -0.963907 1.077844 19 6 0 -5.274462 -0.974730 0.158338 20 6 0 -4.752250 -0.367594 -2.134351 21 6 0 -3.261671 2.458879 1.325469 22 6 0 2.412126 -1.233163 2.402278 23 6 0 -5.660242 -0.748769 -1.156421 24 6 0 3.943316 -0.572075 0.491428 25 6 0 -2.836607 3.584770 -0.383109 26 6 0 5.139770 -0.644722 1.221764 27 6 0 3.983341 -0.109757 -0.833275 28 6 0 6.342748 -0.258761 0.652455 29 6 0 5.180922 0.277362 -1.414459 30 6 0 6.368273 0.205804 -0.671554 31 6 0 7.606050 0.603001 -1.263894 32 1 0 -1.530796 -2.008691 1.069479 33 1 0 -0.332074 1.063938 1.199514 34 1 0 -1.766376 0.383436 2.001137 35 1 0 -0.133944 -2.135032 -1.652028 36 1 0 -1.794037 -2.674782 -1.326894 37 1 0 -0.424276 -3.510956 -0.570054 38 1 0 -0.985781 1.225736 -1.277541 39 1 0 -2.686388 0.084294 -2.517591 40 1 0 -5.988678 -1.270808 0.917931 41 1 0 -5.088626 -0.201805 -3.152064 42 1 0 -3.687874 2.036007 2.224130 43 1 0 3.095439 -1.208781 3.239828 44 1 0 -2.900947 4.328227 -1.165518 45 1 0 5.137313 -1.016670 2.241311 46 1 0 3.057972 -0.056604 -1.396718 47 1 0 7.264296 -0.319299 1.222369 48 1 0 5.204661 0.636756 -2.438290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455016 0.000000 3 F 8.771409 4.686014 0.000000 4 O 4.545406 4.266740 6.301803 0.000000 5 N 4.998329 3.468863 6.048630 2.944632 0.000000 6 N 2.562168 5.332843 8.687363 3.058260 4.821442 7 N 5.869578 4.597161 6.344563 2.787169 1.350844 8 N 7.094645 4.645480 5.845542 4.734474 2.188133 9 N 9.345174 12.817765 15.677451 9.422260 11.093511 10 C 3.815700 2.887983 5.669565 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395747 3.814271 12 C 3.593699 2.916656 6.358416 2.409080 1.444807 13 C 4.998474 2.372097 4.137929 2.423578 2.826795 14 C 3.952760 4.109463 6.390999 2.829873 4.997077 15 C 1.749151 4.155645 7.834980 2.982935 4.293932 16 C 5.235166 1.353516 3.594958 3.737843 3.331037 17 C 6.233377 3.618374 3.615863 2.751148 3.588949 18 C 2.536710 6.255432 9.944756 4.298641 5.639098 19 C 6.554958 2.338523 2.347892 4.869205 4.354613 20 C 7.394580 4.115331 2.358433 4.140122 4.557354 21 C 5.884141 3.517130 5.730073 4.167352 1.340747 22 C 1.712500 6.014035 10.144194 5.040061 5.810710 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624124 11.079010 5.079911 6.604520 25 C 7.016467 5.126421 6.190823 3.986296 2.087577 26 C 4.702662 8.726616 12.394466 6.453867 7.753610 27 C 4.966885 8.028018 10.984956 4.783216 6.665908 28 C 6.077046 9.995185 13.481953 7.370158 8.774994 29 C 6.285577 9.388990 12.192214 5.954591 7.826591 30 C 6.759460 10.295369 13.392632 7.158299 8.809846 31 C 8.183991 11.681752 14.639202 8.382562 10.049986 32 H 2.797391 2.360487 6.093244 3.311205 4.052525 33 H 3.241209 3.883500 7.410339 2.566104 2.075254 34 H 3.293685 2.292898 6.379517 3.357321 2.058593 35 H 4.400851 4.958009 6.931434 2.533733 5.181286 36 H 4.822379 3.916893 5.456266 3.126045 5.120309 37 H 3.893474 4.630877 7.088346 3.855179 5.911133 38 H 5.144974 4.566560 6.340466 0.976652 2.465485 39 H 6.427110 4.495236 4.501501 2.331854 3.832429 40 H 6.973154 2.577306 2.611602 5.841861 5.044625 41 H 8.347283 5.199720 2.601035 4.762156 5.368723 42 H 5.781110 3.094359 5.749218 4.832959 2.128620 43 H 2.449356 6.825211 11.106873 6.073356 6.613653 44 H 7.958074 6.127098 6.627594 4.578430 3.128764 45 H 4.435178 8.713838 12.651423 6.959221 8.009396 46 H 4.893490 7.393835 10.047834 3.847200 5.988049 47 H 6.780615 10.862500 14.484504 8.413445 9.693094 48 H 7.109494 9.856985 12.293005 6.111571 8.124910 6 7 8 9 10 6 N 0.000000 7 N 5.117254 0.000000 8 N 6.985556 2.255301 0.000000 9 N 7.603008 10.709998 12.826153 0.000000 10 C 3.191379 2.945080 4.383163 10.308544 0.000000 11 C 2.483722 4.438948 5.825914 10.025457 1.556548 12 C 3.572428 2.419651 3.596791 10.386232 1.549796 13 C 4.631540 3.311429 4.125996 11.733797 1.531782 14 C 3.005294 5.365029 6.865297 10.069505 2.546800 15 C 1.297597 4.891341 6.464362 8.861670 2.529222 16 C 5.501215 4.152562 4.298455 12.859311 2.570148 17 C 5.440898 3.591818 4.417902 12.085275 2.544956 18 C 1.375836 5.982773 7.794075 6.859193 4.382547 19 C 6.832323 5.042352 4.745345 14.146974 3.860725 20 C 6.783245 4.579112 4.853177 13.434525 3.840059 21 C 6.065906 2.199278 1.324150 12.361962 3.507349 22 C 2.314976 6.420941 7.943364 7.767969 4.753125 23 C 7.360894 5.196005 4.986906 14.384490 4.326827 24 C 2.449015 6.709759 8.678926 5.391732 5.485056 25 C 6.431145 1.323528 1.353623 11.833968 4.039402 26 C 3.734808 7.910123 9.799656 4.832235 6.781905 27 C 2.828077 6.496639 8.632899 4.832435 5.530958 28 C 4.870238 8.772305 10.743649 3.509833 7.876987 29 C 4.212187 7.516897 9.686850 3.509830 6.824574 30 C 5.063535 8.599046 10.694616 2.592084 7.898134 31 C 6.457914 9.733790 11.846729 1.163544 9.214388 32 H 3.327943 4.925373 5.933718 10.930033 2.141516 33 H 2.999971 2.717624 4.209001 9.419742 2.165625 34 H 4.023517 3.298860 3.917513 11.049609 2.202774 35 H 2.764484 5.292403 7.051501 9.268912 2.819165 36 H 4.039536 5.460259 6.747589 11.021684 2.763189 37 H 3.252028 6.374522 7.830227 10.137569 3.497063 38 H 3.752561 1.945066 4.033504 9.616009 1.929756 39 H 5.199207 3.495495 4.751154 11.358109 2.709282 40 H 7.576733 5.867557 5.275033 15.005668 4.724237 41 H 7.518900 5.168299 5.456328 13.820843 4.711611 42 H 6.403648 3.227065 2.154215 12.974375 3.908373 43 H 3.358867 7.255820 8.682850 7.738120 5.766214 44 H 7.142479 2.102567 2.149697 12.020994 4.873411 45 H 4.093911 8.330787 10.071933 5.636191 7.082131 46 H 2.452410 5.729205 7.918468 5.653347 4.739158 47 H 5.836999 9.733493 11.646479 3.491130 8.862299 48 H 4.845972 7.645821 9.865048 3.491060 7.149338 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060766 0.000000 15 C 1.502818 2.892235 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827322 4.486854 17 C 3.561090 3.635194 1.395888 3.611513 4.890692 18 C 3.665200 4.404552 5.861330 4.277681 2.217233 19 C 4.445653 4.370775 2.449864 4.851222 5.829260 20 C 4.740911 4.791952 2.440275 4.675105 6.152065 21 C 4.803877 2.523854 3.402186 5.991623 5.401270 22 C 3.912913 4.504046 6.154576 4.781119 2.437224 23 C 5.074386 5.062535 2.795182 5.183259 6.522172 24 C 4.924596 5.528368 6.982787 5.318047 3.578056 25 C 5.570261 3.465740 4.006572 6.469773 6.135909 26 C 6.154007 6.680765 8.288422 6.583147 4.722123 27 C 5.200802 5.764155 6.971631 5.365767 4.115869 28 C 7.344292 7.807704 9.382834 7.655803 5.970290 29 C 6.562420 7.036363 8.237097 6.632477 5.501384 30 C 7.522429 7.965424 9.363145 7.679894 6.298551 31 C 8.895586 9.288192 10.656930 8.982954 7.708735 32 H 1.094772 2.806410 2.638824 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188156 2.618105 34 H 2.745511 1.088790 2.860913 4.219361 3.077382 35 H 2.164019 4.187900 3.522079 1.090998 2.739957 36 H 2.169371 4.235401 2.686577 1.093192 3.442218 37 H 2.165079 4.704692 4.007843 1.093086 2.733387 38 H 3.225357 2.418295 2.703002 3.786245 3.728872 39 H 3.746292 3.881243 2.131195 3.615206 4.907567 40 H 5.161664 5.049980 3.426969 5.635893 6.479564 41 H 5.624139 5.704418 3.426537 5.380062 7.007161 42 H 4.969629 2.862384 3.711719 6.238507 5.568647 43 H 4.949647 5.364375 7.153398 5.830690 3.498193 44 H 6.419479 4.448488 4.798620 7.183238 6.978316 45 H 6.339666 6.867379 8.570082 6.883508 4.849147 46 H 4.547175 5.149606 6.111831 4.615933 3.709169 47 H 8.285591 8.719487 10.374908 8.627787 6.868246 48 H 7.027726 7.464125 8.476821 6.967845 6.135492 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620635 6.751771 0.000000 19 C 1.385830 2.786141 7.983734 0.000000 20 C 2.762044 1.392013 8.096789 2.428527 0.000000 21 C 3.440330 4.090187 6.840850 4.147673 4.709685 22 C 6.648725 7.243265 1.373378 8.011597 8.523996 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881133 7.709850 1.467735 9.232579 9.085670 25 C 4.603356 4.080345 7.279772 5.198589 4.728394 26 C 9.106826 9.076650 2.508191 10.473586 10.449516 27 C 8.053823 7.461040 2.478592 9.350849 8.835713 28 C 10.293233 10.057261 3.777471 11.649735 11.440154 29 C 9.370145 8.619758 3.758572 10.646900 9.980086 30 C 10.414489 9.856386 4.267150 11.731822 11.230966 31 C 11.754092 11.065237 5.695663 13.054484 12.426879 32 H 2.755097 3.857362 4.315327 3.989272 4.830683 33 H 4.123354 4.468655 3.613359 5.446781 5.718558 34 H 2.909062 4.160999 4.714491 4.188937 5.155750 35 H 4.550463 3.809562 4.075327 5.572131 4.968423 36 H 3.361556 2.986910 5.339842 4.148427 3.837464 37 H 4.552372 4.617140 4.323422 5.521531 5.573070 38 H 3.982394 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084344 6.524450 3.870433 2.149154 40 H 2.154283 3.869951 8.651739 1.083858 3.414817 41 H 3.846559 2.167045 8.857442 3.404513 1.084608 42 H 3.348581 4.590955 7.110550 3.981117 5.089848 43 H 7.567558 8.279111 2.219712 8.922197 9.548593 44 H 5.484117 4.605305 7.995032 5.958818 5.139717 45 H 9.245921 9.484269 2.740926 10.618173 10.833798 46 H 7.275072 6.488349 2.666107 8.525879 7.851139 47 H 11.234541 11.094392 4.655270 12.600881 12.476670 48 H 9.697486 8.689225 4.628206 10.915648 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854390 0.000000 23 C 4.711892 8.835276 0.000000 24 C 7.860925 2.536322 9.745510 0.000000 25 C 2.089868 7.649840 5.229769 8.000721 0.000000 26 C 8.956969 3.029838 11.059243 1.403628 9.169886 27 C 7.984251 3.768231 9.670132 1.403630 7.769419 28 C 10.004168 4.411477 12.148412 2.425153 10.005283 29 C 9.140219 4.951303 10.892675 2.426029 8.734037 30 C 10.089612 5.212501 12.076070 2.799649 9.809711 31 C 11.325036 6.617338 13.335416 4.228188 10.895679 32 H 4.797983 4.233725 4.857403 5.688929 5.924691 33 H 3.247193 3.775440 6.101288 4.632158 3.889984 34 H 2.645732 4.498243 5.139480 5.982710 4.132621 35 H 6.304933 4.871677 5.719031 4.864287 6.452184 36 H 5.961833 5.803172 4.322746 6.375335 6.415580 37 H 6.876245 4.697689 5.948852 5.370254 7.496907 38 H 3.670965 5.579698 5.075818 5.536910 3.128995 39 H 4.553978 7.206639 3.374994 7.310129 4.102671 40 H 4.638234 8.531015 2.164101 9.965673 5.933371 41 H 5.519539 9.390191 2.146743 9.746184 5.203542 42 H 1.080768 6.923092 4.803471 8.248601 3.149764 43 H 7.584810 1.081203 9.808189 2.945843 8.443517 44 H 3.135220 8.478619 5.778380 8.579183 1.081218 45 H 9.135707 2.738508 11.322701 2.164575 9.573099 46 H 7.326380 4.029116 8.748948 2.148171 7.002362 47 H 10.886913 5.076503 13.148641 3.409850 10.947491 48 H 9.442711 5.892873 11.027646 3.411086 8.807755 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134503 8.076438 7.512865 8.386326 33 H 5.732459 4.912494 6.826569 6.151803 7.009417 34 H 7.025624 6.429337 8.245560 7.742254 8.564306 35 H 6.188034 4.660915 7.125909 5.841565 6.979947 36 H 7.661233 6.340434 8.715632 7.574488 8.680469 37 H 6.510340 5.573556 7.606834 6.817816 7.743599 38 H 6.875137 5.164599 7.722431 6.240704 7.449133 39 H 8.704193 6.881849 9.575602 7.946618 9.241725 40 H 11.150186 10.190972 12.375733 11.515070 12.545958 41 H 11.133132 9.364071 12.047984 10.426528 11.729433 42 H 9.279997 8.532266 10.409106 9.746163 10.623592 43 H 2.927461 4.311193 4.259348 5.312272 5.292579 44 H 9.751024 8.197530 10.478138 9.043677 10.156614 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324340 3.300742 0.000000 34 H 9.927286 2.577937 1.778456 0.000000 35 H 8.219183 3.061659 4.289984 4.727910 0.000000 36 H 9.955373 2.501115 4.743217 4.519874 1.775655 37 H 9.049430 2.483798 4.906071 4.855775 1.774296 38 H 8.614379 4.033245 2.566966 3.473979 3.487209 39 H 10.381478 4.310806 4.507701 4.621127 3.491357 40 H 13.895616 4.521079 6.125970 4.662370 6.452091 41 H 12.859536 5.808995 6.569865 6.159167 5.525970 42 H 11.906827 4.727133 3.640900 2.544183 6.712122 43 H 6.626588 5.172265 4.590858 5.263721 5.934401 44 H 11.148272 6.857774 4.779966 5.184239 7.047462 45 H 4.583062 6.842585 5.943775 7.048327 6.647930 46 H 4.597579 5.563232 4.414572 5.917211 3.817509 47 H 2.673749 8.957179 7.721314 9.091389 8.142051 48 H 2.673390 8.041717 6.638639 8.268497 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983686 4.822041 0.000000 39 H 3.134733 4.672887 2.394301 0.000000 40 H 4.960383 6.180205 6.006814 4.954214 0.000000 41 H 4.505683 6.274824 4.731284 2.501031 4.303222 42 H 6.195799 7.016219 4.496615 5.224564 4.234959 43 H 6.849167 5.674823 6.556665 8.261321 9.376366 44 H 7.091786 8.242649 3.647720 4.459272 6.724882 45 H 7.970260 6.712415 7.409655 9.223316 11.207301 46 H 5.513776 4.974130 4.243882 5.854389 9.416675 47 H 9.700538 8.515492 8.757879 10.637964 13.290574 48 H 7.821973 7.237317 6.325804 7.910761 11.840348 41 42 43 44 45 41 H 0.000000 42 H 5.989438 0.000000 43 H 10.433082 7.587729 0.000000 44 H 5.408650 4.166922 9.274814 0.000000 45 H 11.589751 9.338258 2.281050 10.236603 0.000000 46 H 8.334829 7.937001 4.777705 7.401953 4.298911 47 H 13.105119 11.247267 4.716003 11.429509 2.459395 48 H 10.352024 10.137713 6.332128 8.997098 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0627986 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1354410593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0811841057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001180 -0.000001772 -0.000001594 2 9 0.000000788 -0.000001232 0.000001027 3 9 -0.000000732 0.000000864 0.000002721 4 8 -0.000000510 0.000000715 0.000000410 5 7 0.000000306 -0.000000652 0.000002415 6 7 0.000000211 -0.000000077 -0.000001384 7 7 -0.000000167 0.000000187 0.000002636 8 7 0.000000372 -0.000000409 0.000004007 9 7 -0.000000896 0.000001242 -0.000003425 10 6 0.000000027 -0.000000112 0.000000771 11 6 0.000000155 -0.000000036 -0.000000650 12 6 0.000000635 -0.000000701 0.000001219 13 6 -0.000000190 0.000000315 0.000000922 14 6 -0.000000379 0.000000438 -0.000001288 15 6 0.000000489 -0.000000672 -0.000000880 16 6 0.000000132 -0.000000432 0.000001567 17 6 -0.000000854 0.000001107 0.000001464 18 6 0.000000371 -0.000000809 -0.000001964 19 6 0.000000099 -0.000000180 0.000001877 20 6 -0.000001110 0.000001307 0.000002094 21 6 0.000000734 -0.000000997 0.000003175 22 6 0.000001203 -0.000001564 -0.000001815 23 6 -0.000000354 0.000000750 0.000002136 24 6 0.000000352 -0.000000261 -0.000002200 25 6 -0.000000441 0.000000279 0.000003880 26 6 0.000000732 -0.000000749 -0.000002836 27 6 -0.000000412 0.000000657 -0.000002098 28 6 0.000000199 -0.000000439 -0.000003034 29 6 -0.000000664 0.000000961 -0.000002159 30 6 -0.000000284 0.000000559 -0.000002965 31 6 -0.000000581 0.000000918 -0.000003155 32 1 0.000000571 -0.000000731 -0.000000564 33 1 0.000000540 -0.000000775 0.000000916 34 1 0.000000903 -0.000001420 0.000001079 35 1 -0.000000725 0.000001108 -0.000001320 36 1 -0.000000578 0.000000846 -0.000000887 37 1 -0.000000234 0.000000382 -0.000002100 38 1 -0.000000625 0.000000873 0.000001332 39 1 -0.000001149 0.000001607 0.000001397 40 1 0.000000470 -0.000000700 0.000002044 41 1 -0.000001485 0.000002010 0.000002291 42 1 0.000001000 -0.000001467 0.000003114 43 1 0.000001608 -0.000002093 -0.000002254 44 1 -0.000000583 0.000000713 0.000004255 45 1 0.000001070 -0.000001461 -0.000003068 46 1 -0.000000624 0.000000960 -0.000001458 47 1 0.000000613 -0.000000749 -0.000003598 48 1 -0.000001182 0.000001691 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000045 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.36D-11 DEPred=-1.30D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.03086710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 0.00000 -0.00000 -0.00000 3.30541 R2 3.23616 0.00000 0.00000 0.00000 0.00000 3.23616 R3 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 -0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 0.00000 -0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 0.00000 0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 0.00000 0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69955 -0.00000 0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.789646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762061 -1.632395 2.627215 2 9 0 -3.562713 -1.019383 1.751033 3 9 0 -6.953514 -0.906454 -1.481373 4 8 0 -0.769920 0.276113 -1.203132 5 7 0 -2.139440 1.986225 0.764302 6 7 0 1.556492 -1.068168 0.257568 7 7 0 -1.855709 2.696806 -0.348960 8 7 0 -3.726993 3.486223 0.631600 9 7 0 8.614115 0.926889 -1.746290 10 6 0 -1.497959 -0.215968 -0.101471 11 6 0 -0.872974 -1.582257 0.305328 12 6 0 -1.382464 0.793791 1.068535 13 6 0 -2.971775 -0.418666 -0.466349 14 6 0 -0.802248 -2.536031 -0.888547 15 6 0 0.489478 -1.405541 0.914393 16 6 0 -3.934363 -0.804108 0.467468 17 6 0 -3.417758 -0.207629 -1.772131 18 6 0 2.656129 -0.963925 1.077845 19 6 0 -5.274466 -0.974707 0.158364 20 6 0 -4.752266 -0.367609 -2.134338 21 6 0 -3.261619 2.458909 1.325449 22 6 0 2.412123 -1.233203 2.402276 23 6 0 -5.660254 -0.748761 -1.156395 24 6 0 3.943305 -0.572076 0.491433 25 6 0 -2.836565 3.584769 -0.383152 26 6 0 5.139767 -0.644772 1.221753 27 6 0 3.983318 -0.109688 -0.833246 28 6 0 6.342741 -0.258790 0.652451 29 6 0 5.180896 0.277453 -1.414422 30 6 0 6.368254 0.205847 -0.671533 31 6 0 7.606027 0.603068 -1.263866 32 1 0 -1.530806 -2.008696 1.069483 33 1 0 -0.332049 1.063924 1.199478 34 1 0 -1.766355 0.383445 2.001116 35 1 0 -0.133949 -2.135078 -1.652019 36 1 0 -1.794049 -2.674807 -1.326887 37 1 0 -0.424301 -3.510988 -0.570032 38 1 0 -0.985776 1.225698 -1.277578 39 1 0 -2.686401 0.084251 -2.517599 40 1 0 -5.988679 -1.270768 0.917967 41 1 0 -5.088648 -0.201832 -3.152051 42 1 0 -3.687814 2.036059 2.224123 43 1 0 3.095439 -1.208828 3.239823 44 1 0 -2.900905 4.328217 -1.165571 45 1 0 5.137317 -1.016778 2.241278 46 1 0 3.057944 -0.056498 -1.396676 47 1 0 7.264295 -0.319366 1.222351 48 1 0 5.204626 0.636903 -2.438234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455014 0.000000 3 F 8.771407 4.686014 0.000000 4 O 4.545429 4.266742 6.301802 0.000000 5 N 4.998356 3.468864 6.048632 2.944633 0.000000 6 N 2.562168 5.332831 8.687363 3.058256 4.821412 7 N 5.869609 4.597160 6.344560 2.787168 1.350844 8 N 7.094669 4.645492 5.845571 4.734483 2.188133 9 N 9.345172 12.817737 15.677449 9.422242 11.093431 10 C 3.815715 2.887985 5.669566 1.409198 2.451676 11 C 2.840248 3.105090 6.373537 2.395748 3.814270 12 C 3.593724 2.916657 6.358416 2.409081 1.444807 13 C 4.998481 2.372098 4.137929 2.423578 2.826798 14 C 3.952746 4.109473 6.391012 2.829869 4.997078 15 C 1.749150 4.155639 7.834980 2.982944 4.293927 16 C 5.235166 1.353516 3.594958 3.737844 3.331039 17 C 6.233385 3.618375 3.615863 2.751147 3.588953 18 C 2.536710 6.255418 9.944754 4.298647 5.639076 19 C 6.554955 2.338522 2.347892 4.869204 4.354615 20 C 7.394584 4.115331 2.358433 4.140121 4.557358 21 C 5.884162 3.517143 5.730096 4.167359 1.340747 22 C 1.712500 6.014026 10.144193 5.040079 5.810714 23 C 7.506173 3.595281 1.342758 4.996790 4.854416 24 C 3.975696 7.624106 11.079009 5.079909 6.604480 25 C 7.016496 5.126426 6.190835 3.986301 2.087577 26 C 4.702662 8.726604 12.394466 6.453874 7.753596 27 C 4.966883 8.027990 10.984953 4.783193 6.665821 28 C 6.077045 9.995169 13.481953 7.370160 8.774964 29 C 6.285575 9.388961 12.192211 5.954566 7.826497 30 C 6.759458 10.295345 13.392631 7.158287 8.809780 31 C 8.183989 11.681726 14.639201 8.382546 10.049911 32 H 2.797386 2.360487 6.093239 3.311205 4.052526 33 H 3.241241 3.883499 7.410340 2.566108 2.075254 34 H 3.293705 2.292895 6.379513 3.357322 2.058593 35 H 4.400837 4.958019 6.931457 2.533732 5.181287 36 H 4.822369 3.916910 5.456282 3.126033 5.120311 37 H 3.893451 4.630882 7.088354 3.855178 5.911134 38 H 5.145001 4.566560 6.340465 0.976652 2.465485 39 H 6.427120 4.495236 4.501501 2.331852 3.832433 40 H 6.973148 2.577306 2.611601 5.841861 5.044626 41 H 8.347288 5.199720 2.601035 4.762155 5.368728 42 H 5.781127 3.094380 5.749250 4.832970 2.128620 43 H 2.449357 6.825202 11.106871 6.073377 6.613662 44 H 7.958105 6.127102 6.627605 4.578433 3.128764 45 H 4.435178 8.713832 12.651423 6.959237 8.009412 46 H 4.893488 7.393802 10.047830 3.847159 5.987933 47 H 6.780615 10.862487 14.484505 8.413452 9.693079 48 H 7.109492 9.856950 12.293002 6.111534 8.124790 6 7 8 9 10 6 N 0.000000 7 N 5.117228 0.000000 8 N 6.985528 2.255300 0.000000 9 N 7.603008 10.709919 12.826048 0.000000 10 C 3.191367 2.945078 4.383173 10.308520 0.000000 11 C 2.483722 4.438946 5.825922 10.025458 1.556547 12 C 3.572398 2.419652 3.596792 10.386171 1.549796 13 C 4.631535 3.311427 4.126016 11.733781 1.531782 14 C 3.005305 5.365027 6.865313 10.069530 2.546801 15 C 1.297598 4.891340 6.464360 8.861670 2.529223 16 C 5.501207 4.152560 4.298474 12.859292 2.570149 17 C 5.440898 3.591818 4.417928 12.085271 2.544956 18 C 1.375835 5.982760 7.794049 6.859192 4.382542 19 C 6.832318 5.042349 4.745369 14.146959 3.860726 20 C 6.783246 4.579111 4.853207 13.434525 3.840060 21 C 6.065875 2.199277 1.324150 12.361866 3.507359 22 C 2.314976 6.420955 7.943363 7.767966 4.753131 23 C 7.360892 5.196002 4.986934 14.384484 4.326827 24 C 2.449016 6.709726 8.678877 5.391731 5.485044 25 C 6.431120 1.323528 1.353623 11.833873 4.039407 26 C 3.734805 7.910118 9.799634 4.832235 6.781902 27 C 2.828081 6.496551 8.632800 4.832434 5.530930 28 C 4.870236 8.772283 10.743607 3.509834 7.876979 29 C 4.212190 7.516801 9.686738 3.509829 6.824544 30 C 5.063536 8.598983 10.694533 2.592083 7.898114 31 C 6.457914 9.733717 11.846633 1.163544 9.214366 32 H 3.327944 4.925372 5.933727 10.930035 2.141515 33 H 2.999933 2.717628 4.208998 9.419670 2.165626 34 H 4.023488 3.298860 3.917513 11.049550 2.202772 35 H 2.764491 5.292402 7.051517 9.268935 2.819167 36 H 4.039544 5.460253 6.747609 11.021706 2.763187 37 H 3.252050 6.374520 7.830240 10.137618 3.497063 38 H 3.752549 1.945064 4.033510 9.615971 1.929756 39 H 5.199208 3.495495 4.751179 11.358108 2.709280 40 H 7.576727 5.867553 5.275053 15.005651 4.724238 41 H 7.518904 5.168299 5.456360 13.820850 4.711612 42 H 6.403618 3.227065 2.154214 12.974279 3.908386 43 H 3.358867 7.255840 8.682852 7.738113 5.766223 44 H 7.142456 2.102567 2.149697 12.020896 4.873415 45 H 4.093905 8.330814 10.071945 5.636192 7.082137 46 H 2.452418 5.729082 7.918342 5.653346 4.739117 47 H 5.836996 9.733488 11.646455 3.491131 8.862296 48 H 4.845977 7.645692 9.864904 3.491059 7.149300 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060773 0.000000 15 C 1.502818 2.892229 3.854950 2.489409 0.000000 16 C 3.162896 3.070302 1.395405 3.827333 4.486851 17 C 3.561090 3.635195 1.395888 3.611518 4.890694 18 C 3.665199 4.404531 5.861327 4.277685 2.217232 19 C 4.445655 4.370775 2.449864 4.851235 5.829258 20 C 4.740912 4.791953 2.440275 4.675114 6.152068 21 C 4.803883 2.523855 3.402204 5.991636 5.401265 22 C 3.912913 4.504050 6.154579 4.781115 2.437224 23 C 5.074387 5.062535 2.795182 5.183270 6.522171 24 C 4.924596 5.528333 6.982780 5.318059 3.578056 25 C 5.570265 3.465741 4.006582 6.469781 6.135909 26 C 6.154003 6.680751 8.288421 6.583142 4.722121 27 C 5.200806 5.764084 6.971614 5.365804 4.115871 28 C 7.344290 7.807679 9.382829 7.655806 5.970288 29 C 6.562423 7.036290 8.237079 6.632515 5.501386 30 C 7.522430 7.965372 9.363133 7.679915 6.298551 31 C 8.895587 9.288135 10.656916 8.982978 7.708735 32 H 1.094772 2.806411 2.638820 2.154706 2.114094 33 H 2.845061 1.092469 3.455605 4.188151 2.618097 34 H 2.745507 1.088790 2.860910 4.219359 3.077372 35 H 2.164018 4.187896 3.522092 1.090998 2.739955 36 H 2.169371 4.235401 2.686584 1.093192 3.442218 37 H 2.165079 4.704690 4.007846 1.093086 2.733389 38 H 3.225357 2.418295 2.703002 3.786243 3.728878 39 H 3.746290 3.881244 2.131194 3.615207 4.907571 40 H 5.161666 5.049979 3.426969 5.635907 6.479560 41 H 5.624140 5.704420 3.426537 5.380070 7.007165 42 H 4.969639 2.862386 3.711743 6.238526 5.568642 43 H 4.949648 5.364382 7.153402 5.830684 3.498193 44 H 6.419482 4.448489 4.798628 7.183244 6.978317 45 H 6.339658 6.867390 8.570085 6.883485 4.849141 46 H 4.547183 5.149512 6.111807 4.615990 3.709174 47 H 8.285588 8.719474 10.374907 8.627782 6.868243 48 H 7.027732 7.464034 8.476797 6.967896 6.135495 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620626 6.751774 0.000000 19 C 1.385830 2.786141 7.983727 0.000000 20 C 2.762044 1.392013 8.096792 2.428527 0.000000 21 C 3.440348 4.090208 6.840822 4.147693 4.709709 22 C 6.648721 7.243272 1.373378 8.011592 8.524001 23 C 2.370378 2.387622 8.613963 1.388695 1.387837 24 C 7.881121 7.709851 1.467735 9.232570 9.085673 25 C 4.603363 4.080359 7.279755 5.198598 4.728409 26 C 9.106820 9.076654 2.508191 10.473581 10.449520 27 C 8.053804 7.461034 2.478592 9.350835 8.835711 28 C 10.293224 10.057264 3.777470 11.649728 11.440158 29 C 9.370125 8.619751 3.758572 10.646885 9.980085 30 C 10.414473 9.856384 4.267149 11.731810 11.230967 31 C 11.754074 11.065234 5.695662 13.054471 12.426880 32 H 2.755094 3.857357 4.315326 3.989269 4.830677 33 H 4.123354 4.468658 3.613333 5.446780 5.718560 34 H 2.909058 4.160996 4.714468 4.188932 5.155747 35 H 4.550478 3.809578 4.075327 5.572150 4.968443 36 H 3.361572 2.986911 5.339845 4.148446 3.837471 37 H 4.552378 4.617143 4.323433 5.521538 5.573075 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524456 3.870433 2.149155 40 H 2.154283 3.869951 8.651730 1.083858 3.414817 41 H 3.846560 2.167045 8.857448 3.404513 1.084608 42 H 3.348608 4.590982 7.110519 3.981148 5.089878 43 H 7.567554 8.279119 2.219712 8.922192 9.548599 44 H 5.484123 4.605318 7.995018 5.958825 5.139731 45 H 9.245919 9.484276 2.740924 10.618170 10.833803 46 H 7.275047 6.488337 2.666108 8.525861 7.851135 47 H 11.234535 11.094398 4.655269 12.600876 12.476675 48 H 9.697460 8.689214 4.628207 10.915630 10.012048 21 22 23 24 25 21 C 0.000000 22 C 6.854385 0.000000 23 C 4.711915 8.835275 0.000000 24 C 7.860877 2.536322 9.745507 0.000000 25 C 2.089868 7.649849 5.229780 8.000681 0.000000 26 C 8.956945 3.029839 11.059242 1.403628 9.169875 27 C 7.984157 3.768228 9.670125 1.403630 7.769325 28 C 10.004126 4.411476 12.148410 2.425153 10.005252 29 C 9.140115 4.951299 10.892668 2.426028 8.733931 30 C 10.089533 5.212498 12.076066 2.799648 9.809637 31 C 11.324947 6.617335 13.335411 4.228187 10.895592 32 H 4.797993 4.233723 4.857398 5.688929 5.924695 33 H 3.247188 3.775446 6.101289 4.632114 3.889984 34 H 2.645731 4.498240 5.139476 5.982674 4.132621 35 H 6.304946 4.871669 5.719052 4.864295 6.452194 36 H 5.961852 5.803168 4.322761 6.375344 6.415588 37 H 6.876256 4.697682 5.948859 5.370279 7.496913 38 H 3.670970 5.579717 5.075816 5.536898 3.128999 39 H 4.553997 7.206650 3.374994 7.310133 4.102687 40 H 4.638252 8.531006 2.164101 9.965662 5.933377 41 H 5.519563 9.390199 2.146743 9.746191 5.203559 42 H 1.080768 6.923081 4.803503 8.248550 3.149764 43 H 7.584808 1.081203 9.808188 2.945841 8.443530 44 H 3.135220 8.478631 5.778390 8.579146 1.081219 45 H 9.135714 2.738511 11.322701 2.164574 9.573122 46 H 7.326262 4.029113 8.748939 2.148172 7.002235 47 H 10.886887 5.076504 13.148641 3.409850 10.947479 48 H 9.442580 5.892869 11.027637 3.411086 8.807612 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792204 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451520 1.428539 32 H 6.810287 6.134507 8.076436 7.512869 8.386327 33 H 5.732443 4.912405 6.826539 6.151713 7.009354 34 H 7.025607 6.429271 8.245532 7.742185 8.564255 35 H 6.188025 4.660953 7.125907 5.841604 6.979966 36 H 7.661227 6.340465 8.715634 7.574521 8.680487 37 H 6.510340 5.573619 7.606846 6.817882 7.743640 38 H 6.875143 5.164551 7.722427 6.240652 7.449104 39 H 8.704201 6.881846 9.575609 7.946615 9.241727 40 H 11.150177 10.190956 12.375723 11.515052 12.545944 41 H 11.133140 9.364076 12.047992 10.426533 11.729440 42 H 9.279967 8.532175 10.409060 9.746062 10.623512 43 H 2.927463 4.311186 4.259347 5.312265 5.292573 44 H 9.751016 8.197436 10.478111 9.043568 10.156540 45 H 1.085277 3.406938 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877403 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.324272 3.300744 0.000000 34 H 9.927230 2.577938 1.778457 0.000000 35 H 8.219205 3.061658 4.289975 4.727906 0.000000 36 H 9.955394 2.501117 4.743213 4.519875 1.775655 37 H 9.049476 2.483796 4.906067 4.855772 1.774296 38 H 8.614345 4.033244 2.566970 3.473979 3.487209 39 H 10.381478 4.310799 4.507704 4.621124 3.491370 40 H 13.895600 4.521076 6.125969 4.662365 6.452110 41 H 12.859544 5.808988 6.569868 6.159164 5.525991 42 H 11.906737 4.727148 3.640893 2.544184 6.712139 43 H 6.626581 5.172263 4.590870 5.263722 5.934391 44 H 11.148184 6.857777 4.779967 5.184239 7.047471 45 H 4.583062 6.842578 5.943790 7.048333 6.647902 46 H 4.597578 5.563240 4.414455 5.917128 3.817574 47 H 2.673750 8.957176 7.721299 9.091373 8.142041 48 H 2.673390 8.041723 6.638529 8.268413 6.066498 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983676 4.822040 0.000000 39 H 3.134724 4.672886 2.394301 0.000000 40 H 4.960404 6.180213 6.006812 4.954214 0.000000 41 H 4.505686 6.274828 4.731283 2.501032 4.303223 42 H 6.195827 7.016235 4.496622 5.224587 4.234988 43 H 6.849163 5.674813 6.556688 8.261334 9.376356 44 H 7.091791 8.242655 3.647723 4.459286 6.724887 45 H 7.970238 6.712387 7.409678 9.223326 11.207295 46 H 5.513824 4.974220 4.243805 5.854381 9.416656 47 H 9.700532 8.515491 8.757885 10.637974 13.290566 48 H 7.822018 7.237402 6.325732 7.910754 11.840328 41 42 43 44 45 41 H 0.000000 42 H 5.989469 0.000000 43 H 10.433090 7.587718 0.000000 44 H 5.408666 4.166922 9.274831 0.000000 45 H 11.589758 9.338258 2.281061 10.236630 0.000000 46 H 8.334832 7.936891 4.777697 7.401824 4.298912 47 H 13.105129 11.247234 4.716004 11.429500 2.459396 48 H 10.352029 10.137589 6.332118 8.996949 4.963570 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627990 0.0601849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1357129888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0814561098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3062 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3064 378. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001376 -0.000001707 -0.000001232 2 9 0.000000929 -0.000001216 0.000001115 3 9 -0.000000602 0.000000900 0.000002723 4 8 -0.000000604 0.000000812 0.000000737 5 7 0.000000330 -0.000000430 0.000002350 6 7 0.000000024 -0.000000272 -0.000001475 7 7 -0.000000185 0.000000231 0.000002706 8 7 0.000000125 -0.000000627 0.000004271 9 7 -0.000000767 0.000001245 -0.000003448 10 6 -0.000000089 0.000000184 0.000000419 11 6 0.000000204 -0.000000446 -0.000000593 12 6 0.000000415 -0.000000823 0.000001220 13 6 -0.000000209 0.000000201 0.000001406 14 6 -0.000000378 0.000000710 -0.000001252 15 6 0.000000444 -0.000000545 -0.000001392 16 6 0.000000312 -0.000000301 0.000001070 17 6 -0.000000808 0.000001129 0.000001540 18 6 0.000000731 -0.000000564 -0.000001781 19 6 0.000000081 -0.000000191 0.000001865 20 6 -0.000000877 0.000001372 0.000001983 21 6 0.000000449 -0.000000828 0.000003216 22 6 0.000001093 -0.000001604 -0.000001996 23 6 -0.000000728 0.000000599 0.000002317 24 6 0.000000171 -0.000000314 -0.000002236 25 6 0.000000063 0.000000138 0.000003574 26 6 0.000000449 -0.000000772 -0.000002806 27 6 -0.000000368 0.000000513 -0.000001775 28 6 0.000000437 -0.000000287 -0.000003267 29 6 -0.000000644 0.000001008 -0.000002319 30 6 -0.000000318 0.000000472 -0.000002759 31 6 -0.000000611 0.000000926 -0.000003190 32 1 0.000000510 -0.000000750 -0.000000584 33 1 0.000000587 -0.000000848 0.000000864 34 1 0.000001002 -0.000001292 0.000001143 35 1 -0.000000776 0.000001041 -0.000001316 36 1 -0.000000587 0.000000837 -0.000000899 37 1 -0.000000200 0.000000334 -0.000002095 38 1 -0.000000602 0.000000776 0.000001284 39 1 -0.000001216 0.000001631 0.000001316 40 1 0.000000461 -0.000000695 0.000002001 41 1 -0.000001476 0.000002010 0.000002309 42 1 0.000001091 -0.000001592 0.000003104 43 1 0.000001518 -0.000002150 -0.000002224 44 1 -0.000000617 0.000000740 0.000004271 45 1 0.000001097 -0.000001409 -0.000003092 46 1 -0.000000683 0.000000938 -0.000001458 47 1 0.000000577 -0.000000722 -0.000003636 48 1 -0.000001132 0.000001640 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000049 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.82D-12 DEPred=-1.79D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.94616204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55778 R4 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 -0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73029 0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 -0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50110 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 -0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 -0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 -0.00000 2.59531 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 -0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A3 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A4 1.91269 0.00000 0.00000 0.00000 0.00000 1.91269 A5 2.26706 -0.00000 0.00000 -0.00000 -0.00000 2.26706 A6 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A7 1.79112 -0.00000 0.00000 -0.00000 -0.00000 1.79112 A8 1.79067 -0.00000 0.00000 -0.00000 -0.00000 1.79067 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A11 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A14 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94628 -0.00000 0.00000 -0.00000 -0.00000 1.94628 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A19 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 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2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A59 2.25277 0.00000 0.00000 0.00000 0.00000 2.25277 A60 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A61 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A62 2.12948 -0.00000 0.00000 -0.00000 -0.00000 2.12948 A63 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.07579 -0.00000 0.00000 -0.00000 -0.00000 2.07579 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15724 -0.00000 0.00000 -0.00000 -0.00000 2.15724 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A71 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A72 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A75 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A76 2.10122 -0.00000 0.00000 -0.00000 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0.00000 3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00001 -0.00001 0.02236 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00001 -0.00001 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.453523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762063 -1.632335 2.627223 2 9 0 -3.562723 -1.019412 1.751016 3 9 0 -6.953494 -0.906475 -1.481420 4 8 0 -0.769916 0.276160 -1.203098 5 7 0 -2.139479 1.986225 0.764345 6 7 0 1.556503 -1.068158 0.257566 7 7 0 -1.855741 2.696830 -0.348900 8 7 0 -3.727067 3.486185 0.631630 9 7 0 8.614147 0.926782 -1.746332 10 6 0 -1.497961 -0.215945 -0.101454 11 6 0 -0.872965 -1.582235 0.305329 12 6 0 -1.382490 0.793798 1.068568 13 6 0 -2.971771 -0.418655 -0.466350 14 6 0 -0.802233 -2.535993 -0.888558 15 6 0 0.489486 -1.405514 0.914394 16 6 0 -3.934363 -0.804123 0.467451 17 6 0 -3.417744 -0.207601 -1.772132 18 6 0 2.656139 -0.963902 1.077845 19 6 0 -5.274461 -0.974734 0.158332 20 6 0 -4.752246 -0.367592 -2.134355 21 6 0 -3.261684 2.458872 1.325473 22 6 0 2.412127 -1.233154 2.402280 23 6 0 -5.660239 -0.748771 -1.156427 24 6 0 3.943319 -0.572075 0.491427 25 6 0 -2.836618 3.584769 -0.383100 26 6 0 5.139772 -0.644715 1.221765 27 6 0 3.983345 -0.109767 -0.833280 28 6 0 6.342750 -0.258760 0.652454 29 6 0 5.180927 0.277346 -1.414465 30 6 0 6.368277 0.205794 -0.671558 31 6 0 7.606055 0.602986 -1.263901 32 1 0 -1.530793 -2.008689 1.069479 33 1 0 -0.332079 1.063943 1.199522 34 1 0 -1.766381 0.383435 2.001142 35 1 0 -0.133943 -2.135023 -1.652029 36 1 0 -1.794034 -2.674777 -1.326894 37 1 0 -0.424271 -3.510949 -0.570057 38 1 0 -0.985782 1.225744 -1.277534 39 1 0 -2.686384 0.084301 -2.517589 40 1 0 -5.988678 -1.270816 0.917923 41 1 0 -5.088620 -0.201801 -3.152068 42 1 0 -3.687888 2.035995 2.224131 43 1 0 3.095440 -1.208770 3.239829 44 1 0 -2.900959 4.328229 -1.165508 45 1 0 5.137314 -1.016655 2.241315 46 1 0 3.057977 -0.056619 -1.396724 47 1 0 7.264298 -0.319293 1.222370 48 1 0 5.204667 0.636732 -2.438299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455018 0.000000 3 F 8.771410 4.686014 0.000000 4 O 4.545401 4.266740 6.301803 0.000000 5 N 4.998324 3.468862 6.048629 2.944632 0.000000 6 N 2.562168 5.332846 8.687363 3.058261 4.821449 7 N 5.869572 4.597161 6.344564 2.787170 1.350844 8 N 7.094641 4.645475 5.845534 4.734473 2.188133 9 N 9.345175 12.817772 15.677451 9.422264 11.093530 10 C 3.815697 2.887983 5.669565 1.409198 2.451675 11 C 2.840250 3.105089 6.373536 2.395747 3.814271 12 C 3.593694 2.916656 6.358416 2.409079 1.444807 13 C 4.998473 2.372097 4.137929 2.423578 2.826794 14 C 3.952763 4.109461 6.390996 2.829874 4.997077 15 C 1.749151 4.155647 7.834980 2.982933 4.293933 16 C 5.235167 1.353516 3.594958 3.737843 3.331036 17 C 6.233376 3.618374 3.615863 2.751148 3.588948 18 C 2.536710 6.255436 9.944756 4.298640 5.639103 19 C 6.554959 2.338523 2.347892 4.869205 4.354612 20 C 7.394580 4.115330 2.358433 4.140122 4.557353 21 C 5.884137 3.517126 5.730067 4.167351 1.340747 22 C 1.712500 6.014038 10.144195 5.040057 5.810710 23 C 7.506175 3.595282 1.342758 4.996791 4.854413 24 C 3.975697 7.624128 11.079011 5.079912 6.604530 25 C 7.016462 5.126419 6.190819 3.986296 2.087577 26 C 4.702662 8.726621 12.394466 6.453866 7.753617 27 C 4.966885 8.028024 10.984957 4.783220 6.665926 28 C 6.077046 9.995190 13.481953 7.370159 8.775004 29 C 6.285577 9.388997 12.192214 5.954596 7.826610 30 C 6.759461 10.295375 13.392632 7.158302 8.809862 31 C 8.183992 11.681759 14.639202 8.382565 10.050003 32 H 2.797391 2.360487 6.093246 3.311205 4.052524 33 H 3.241202 3.883500 7.410339 2.566104 2.075254 34 H 3.293682 2.292899 6.379517 3.357321 2.058593 35 H 4.400854 4.958007 6.931429 2.533733 5.181286 36 H 4.822381 3.916890 5.456262 3.126048 5.120308 37 H 3.893479 4.630877 7.088344 3.855179 5.911133 38 H 5.144969 4.566559 6.340466 0.976652 2.465485 39 H 6.427108 4.495236 4.501501 2.331854 3.832429 40 H 6.973156 2.577306 2.611602 5.841861 5.044624 41 H 8.347282 5.199720 2.601035 4.762156 5.368722 42 H 5.781107 3.094353 5.749210 4.832958 2.128620 43 H 2.449355 6.825214 11.106874 6.073351 6.613652 44 H 7.958069 6.127097 6.627591 4.578430 3.128764 45 H 4.435178 8.713841 12.651424 6.959218 8.009397 46 H 4.893490 7.393842 10.047834 3.847207 5.988070 47 H 6.780615 10.862504 14.484504 8.413445 9.693102 48 H 7.109494 9.856992 12.293005 6.111577 8.124933 6 7 8 9 10 6 N 0.000000 7 N 5.117260 0.000000 8 N 6.985562 2.255301 0.000000 9 N 7.603008 10.710017 12.826177 0.000000 10 C 3.191382 2.945080 4.383160 10.308550 0.000000 11 C 2.483722 4.438949 5.825912 10.025457 1.556548 12 C 3.572434 2.419651 3.596791 10.386246 1.549796 13 C 4.631542 3.311429 4.125991 11.733800 1.531782 14 C 3.005291 5.365030 6.865294 10.069499 2.546800 15 C 1.297597 4.891342 6.464363 8.861670 2.529222 16 C 5.501217 4.152562 4.298450 12.859316 2.570148 17 C 5.440898 3.591818 4.417896 12.085276 2.544956 18 C 1.375836 5.982777 7.794081 6.859193 4.382549 19 C 6.832324 5.042352 4.745339 14.146977 3.860725 20 C 6.783244 4.579112 4.853170 13.434525 3.840059 21 C 6.065912 2.199278 1.324149 12.361984 3.507347 22 C 2.314976 6.420939 7.943366 7.767970 4.753124 23 C 7.360894 5.196005 4.986899 14.384491 4.326827 24 C 2.449016 6.709768 8.678937 5.391732 5.485058 25 C 6.431151 1.323528 1.353623 11.833991 4.039401 26 C 3.734809 7.910127 9.799665 4.832235 6.781906 27 C 2.828076 6.496656 8.632919 4.832435 5.530964 28 C 4.870238 8.772313 10.743662 3.509833 7.876990 29 C 4.212187 7.516916 9.686873 3.509830 6.824580 30 C 5.063535 8.599061 10.694636 2.592084 7.898138 31 C 6.457914 9.733807 11.846752 1.163544 9.214393 32 H 3.327943 4.925373 5.933715 10.930032 2.141516 33 H 2.999980 2.717623 4.209002 9.419758 2.165625 34 H 4.023523 3.298860 3.917513 11.049623 2.202774 35 H 2.764482 5.292404 7.051498 9.268907 2.819164 36 H 4.039535 5.460261 6.747584 11.021679 2.763190 37 H 3.252023 6.374523 7.830224 10.137558 3.497063 38 H 3.752563 1.945067 4.033503 9.616017 1.929756 39 H 5.199206 3.495495 4.751149 11.358108 2.709282 40 H 7.576734 5.867556 5.275026 15.005672 4.724237 41 H 7.518899 5.168299 5.456321 13.820841 4.711611 42 H 6.403654 3.227065 2.154215 12.974398 3.908370 43 H 3.358867 7.255817 8.682851 7.738121 5.766213 44 H 7.142485 2.102567 2.149698 12.021017 4.873411 45 H 4.093912 8.330786 10.071936 5.636191 7.082131 46 H 2.452409 5.729227 7.918491 5.653347 4.739165 47 H 5.836999 9.733499 11.646490 3.491130 8.862301 48 H 4.845971 7.645846 9.865076 3.491061 7.149345 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520792 2.520284 0.000000 14 C 1.529713 3.905707 3.060764 0.000000 15 C 1.502818 2.892237 3.854950 2.489408 0.000000 16 C 3.162895 3.070302 1.395405 3.827320 4.486855 17 C 3.561090 3.635194 1.395888 3.611511 4.890691 18 C 3.665200 4.404557 5.861331 4.277680 2.217233 19 C 4.445653 4.370776 2.449864 4.851220 5.829261 20 C 4.740911 4.791952 2.440275 4.675102 6.152065 21 C 4.803875 2.523854 3.402181 5.991620 5.401271 22 C 3.912913 4.504047 6.154576 4.781120 2.437224 23 C 5.074385 5.062535 2.795182 5.183256 6.522172 24 C 4.924596 5.528376 6.982789 5.318044 3.578056 25 C 5.570261 3.465740 4.006570 6.469772 6.135909 26 C 6.154007 6.680770 8.288423 6.583146 4.722123 27 C 5.200802 5.764168 6.971634 5.365760 4.115868 28 C 7.344292 7.807712 9.382835 7.655801 5.970290 29 C 6.562419 7.036378 8.237101 6.632470 5.501384 30 C 7.522429 7.965436 9.363148 7.679889 6.298551 31 C 8.895586 9.288205 10.656934 8.982949 7.708735 32 H 1.094772 2.806409 2.638825 2.154706 2.114095 33 H 2.845065 1.092469 3.455604 4.188157 2.618107 34 H 2.745511 1.088790 2.860914 4.219361 3.077384 35 H 2.164019 4.187900 3.522076 1.090998 2.739958 36 H 2.169371 4.235401 2.686576 1.093192 3.442218 37 H 2.165079 4.704692 4.007842 1.093086 2.733387 38 H 3.225357 2.418294 2.703002 3.786246 3.728870 39 H 3.746292 3.881243 2.131195 3.615206 4.907566 40 H 5.161664 5.049980 3.426969 5.635890 6.479565 41 H 5.624139 5.704418 3.426537 5.380060 7.007160 42 H 4.969626 2.862383 3.711713 6.238502 5.568648 43 H 4.949647 5.364374 7.153397 5.830691 3.498193 44 H 6.419479 4.448488 4.798618 7.183237 6.978317 45 H 6.339667 6.867380 8.570082 6.883510 4.849148 46 H 4.547174 5.149623 6.111835 4.615923 3.709168 47 H 8.285592 8.719493 10.374909 8.627786 6.868246 48 H 7.027726 7.464142 8.476825 6.967836 6.135491 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620637 6.751771 0.000000 19 C 1.385830 2.786141 7.983736 0.000000 20 C 2.762044 1.392013 8.096788 2.428527 0.000000 21 C 3.440325 4.090182 6.840857 4.147667 4.709680 22 C 6.648727 7.243263 1.373378 8.011599 8.523995 23 C 2.370378 2.387623 8.613965 1.388695 1.387837 24 C 7.881136 7.709850 1.467735 9.232581 9.085670 25 C 4.603353 4.080342 7.279777 5.198586 4.728391 26 C 9.106829 9.076649 2.508191 10.473588 10.449515 27 C 8.053827 7.461041 2.478592 9.350852 8.835713 28 C 10.293236 10.057260 3.777471 11.649737 11.440153 29 C 9.370150 8.619759 3.758572 10.646903 9.980086 30 C 10.414493 9.856387 4.267150 11.731825 11.230965 31 C 11.754097 11.065238 5.695663 13.054487 12.426879 32 H 2.755099 3.857364 4.315327 3.989274 4.830685 33 H 4.123354 4.468655 3.613365 5.446781 5.718558 34 H 2.909063 4.160999 4.714497 4.188937 5.155750 35 H 4.550460 3.809558 4.075327 5.572127 4.968418 36 H 3.361552 2.986910 5.339841 4.148423 3.837463 37 H 4.552371 4.617140 4.323419 5.521529 5.573069 38 H 3.982394 2.865928 4.858595 5.029571 4.178411 39 H 3.355178 1.084344 6.524448 3.870433 2.149154 40 H 2.154283 3.869951 8.651741 1.083858 3.414817 41 H 3.846559 2.167045 8.857440 3.404513 1.084608 42 H 3.348574 4.590949 7.110558 3.981110 5.089841 43 H 7.567560 8.279110 2.219712 8.922200 9.548592 44 H 5.484115 4.605302 7.995037 5.958816 5.139714 45 H 9.245923 9.484268 2.740926 10.618175 10.833797 46 H 7.275076 6.488350 2.666107 8.525882 7.851139 47 H 11.234544 11.094392 4.655270 12.600883 12.476669 48 H 9.697491 8.689226 4.628206 10.915651 10.012051 21 22 23 24 25 21 C 0.000000 22 C 6.854392 0.000000 23 C 4.711886 8.835277 0.000000 24 C 7.860937 2.536322 9.745510 0.000000 25 C 2.089868 7.649840 5.229765 8.000731 0.000000 26 C 8.956978 3.029838 11.059243 1.403628 9.169892 27 C 7.984270 3.768231 9.670133 1.403630 7.769438 28 C 10.004180 4.411477 12.148412 2.425153 10.005293 29 C 9.140240 4.951303 10.892676 2.426029 8.734059 30 C 10.089630 5.212501 12.076071 2.799649 9.809729 31 C 11.325057 6.617339 13.335417 4.228188 10.895699 32 H 4.797981 4.233726 4.857404 5.688928 5.924690 33 H 3.247194 3.775440 6.101288 4.632168 3.889984 34 H 2.645732 4.498244 5.139481 5.982718 4.132621 35 H 6.304930 4.871679 5.719027 4.864285 6.452182 36 H 5.961829 5.803172 4.322742 6.375333 6.415579 37 H 6.876243 4.697690 5.948851 5.370248 7.496906 38 H 3.670964 5.579694 5.075818 5.536913 3.128995 39 H 4.553975 7.206637 3.374994 7.310128 4.102669 40 H 4.638229 8.531017 2.164101 9.965676 5.933368 41 H 5.519534 9.390190 2.146743 9.746183 5.203538 42 H 1.080768 6.923096 4.803464 8.248612 3.149764 43 H 7.584812 1.081203 9.808190 2.945843 8.443515 44 H 3.135220 8.478618 5.778377 8.579192 1.081219 45 H 9.135710 2.738507 11.322701 2.164575 9.573100 46 H 7.326402 4.029117 8.748949 2.148171 7.002385 47 H 10.886924 5.076503 13.148642 3.409850 10.947499 48 H 9.442736 5.892873 11.027647 3.411086 8.807783 26 27 28 29 30 26 C 0.000000 27 C 2.417995 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717187 2.451726 2.451521 1.428539 32 H 6.810290 6.134502 8.076438 7.512864 8.386325 33 H 5.732465 4.912511 6.826578 6.151821 7.009432 34 H 7.025629 6.429350 8.245568 7.742268 8.564318 35 H 6.188035 4.660909 7.125908 5.841558 6.979943 36 H 7.661232 6.340429 8.715631 7.574483 8.680465 37 H 6.510337 5.573545 7.606829 6.817804 7.743590 38 H 6.875138 5.164608 7.722434 6.240714 7.449140 39 H 8.704192 6.881849 9.575601 7.946618 9.241725 40 H 11.150189 10.190976 12.375736 11.515074 12.545962 41 H 11.133130 9.364070 12.047982 10.426526 11.729431 42 H 9.280006 8.532284 10.409119 9.746184 10.623610 43 H 2.927461 4.311194 4.259348 5.312274 5.292580 44 H 9.751030 8.197550 10.478149 9.043700 10.156632 45 H 1.085277 3.406937 2.133532 3.878282 3.390352 46 H 3.396500 1.084712 3.876819 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.324356 3.300742 0.000000 34 H 9.927299 2.577936 1.778456 0.000000 35 H 8.219179 3.061659 4.289986 4.727911 0.000000 36 H 9.955369 2.501114 4.743218 4.519873 1.775655 37 H 9.049420 2.483799 4.906073 4.855775 1.774296 38 H 8.614387 4.033245 2.566966 3.473979 3.487209 39 H 10.381477 4.310807 4.507701 4.621127 3.491354 40 H 13.895620 4.521080 6.125970 4.662370 6.452087 41 H 12.859535 5.808996 6.569865 6.159167 5.525965 42 H 11.906848 4.727129 3.640901 2.544183 6.712118 43 H 6.626589 5.172265 4.590857 5.263722 5.934402 44 H 11.148293 6.857773 4.779965 5.184239 7.047460 45 H 4.583062 6.842586 5.943776 7.048329 6.647933 46 H 4.597579 5.563232 4.414593 5.917227 3.817498 47 H 2.673750 8.957179 7.721321 9.091395 8.142052 48 H 2.673390 8.041716 6.638660 8.268513 6.066433 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983688 4.822041 0.000000 39 H 3.134734 4.672886 2.394301 0.000000 40 H 4.960378 6.180203 6.006814 4.954214 0.000000 41 H 4.505682 6.274823 4.731284 2.501031 4.303222 42 H 6.195792 7.016215 4.496614 5.224560 4.234951 43 H 6.849168 5.674824 6.556660 8.261319 9.376369 44 H 7.091786 8.242649 3.647721 4.459270 6.724879 45 H 7.970261 6.712417 7.409652 9.223314 11.207304 46 H 5.513768 4.974115 4.243895 5.854390 9.416678 47 H 9.700537 8.515489 8.757880 10.637963 13.290577 48 H 7.821965 7.237301 6.325818 7.910762 11.840352 41 42 43 44 45 41 H 0.000000 42 H 5.989432 0.000000 43 H 10.433081 7.587732 0.000000 44 H 5.408646 4.166922 9.274812 0.000000 45 H 11.589749 9.338263 2.281049 10.236603 0.000000 46 H 8.334828 7.937022 4.777706 7.401977 4.298911 47 H 13.105117 11.247278 4.716003 11.429517 2.459395 48 H 10.352022 10.137738 6.332129 8.997128 4.963569 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0627985 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1353270818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0810701109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3342. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2030 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3342. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1336 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001155 -0.000001796 -0.000001645 2 9 0.000000762 -0.000001217 0.000000941 3 9 -0.000000782 0.000000856 0.000002714 4 8 -0.000000520 0.000000739 0.000000376 5 7 0.000000385 -0.000000716 0.000002367 6 7 0.000000297 -0.000000036 -0.000001352 7 7 -0.000000202 0.000000155 0.000002686 8 7 0.000000437 -0.000000276 0.000003881 9 7 -0.000000878 0.000001265 -0.000003434 10 6 0.000000027 -0.000000154 0.000000814 11 6 0.000000128 0.000000054 -0.000000615 12 6 0.000000607 -0.000000640 0.000001192 13 6 -0.000000211 0.000000324 0.000000876 14 6 -0.000000376 0.000000384 -0.000001297 15 6 0.000000484 -0.000000702 -0.000000815 16 6 0.000000176 -0.000000460 0.000001701 17 6 -0.000000857 0.000001100 0.000001475 18 6 0.000000289 -0.000000863 -0.000001955 19 6 0.000000122 -0.000000180 0.000001911 20 6 -0.000001130 0.000001303 0.000002089 21 6 0.000000811 -0.000001046 0.000003161 22 6 0.000001248 -0.000001533 -0.000001861 23 6 -0.000000295 0.000000780 0.000002074 24 6 0.000000327 -0.000000265 -0.000002198 25 6 -0.000000567 0.000000267 0.000003955 26 6 0.000000805 -0.000000744 -0.000002855 27 6 -0.000000399 0.000000687 -0.000002138 28 6 0.000000192 -0.000000442 -0.000003058 29 6 -0.000000634 0.000000956 -0.000002120 30 6 -0.000000272 0.000000565 -0.000002970 31 6 -0.000000679 0.000000873 -0.000003109 32 1 0.000000573 -0.000000730 -0.000000569 33 1 0.000000535 -0.000000769 0.000000919 34 1 0.000000893 -0.000001448 0.000001087 35 1 -0.000000708 0.000001122 -0.000001332 36 1 -0.000000585 0.000000847 -0.000000889 37 1 -0.000000235 0.000000382 -0.000002096 38 1 -0.000000617 0.000000872 0.000001332 39 1 -0.000001142 0.000001605 0.000001402 40 1 0.000000458 -0.000000701 0.000002050 41 1 -0.000001485 0.000002007 0.000002299 42 1 0.000000967 -0.000001473 0.000003160 43 1 0.000001608 -0.000002083 -0.000002258 44 1 -0.000000568 0.000000690 0.000004273 45 1 0.000001062 -0.000001466 -0.000003057 46 1 -0.000000616 0.000000960 -0.000001453 47 1 0.000000596 -0.000000746 -0.000003607 48 1 -0.000001186 0.000001694 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004273 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000060 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 1.73D-11 DEPred=-2.45D-11 R=-7.04D-01 Trust test=-7.04D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-5.89351276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45009 0.54991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 -0.00000 -0.00000 -0.00000 -0.00000 3.30542 R2 3.23616 0.00000 0.00000 -0.00000 0.00000 3.23616 R3 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 0.00000 2.66300 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55273 R8 2.73029 -0.00000 0.00000 -0.00000 -0.00000 2.73029 R9 2.53364 -0.00000 -0.00000 0.00000 -0.00000 2.53364 R10 2.45210 0.00000 0.00000 0.00000 0.00000 2.45210 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.50110 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R14 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R15 2.19878 -0.00000 -0.00000 0.00000 -0.00000 2.19878 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92869 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83991 0.00000 0.00000 0.00000 0.00000 2.83991 R21 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63693 0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 -0.00000 0.00000 -0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R41 2.65248 0.00000 0.00000 0.00000 0.00000 2.65248 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 -0.00000 -0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69955 -0.00000 -0.00000 -0.00000 -0.00000 2.69955 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85972 -0.00000 -0.00000 0.00000 -0.00000 1.85972 A3 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A4 1.91269 -0.00000 -0.00000 -0.00000 -0.00000 1.91269 A5 2.26706 0.00000 0.00000 0.00000 0.00000 2.26706 A6 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A7 1.79112 0.00000 0.00000 0.00000 0.00000 1.79112 A8 1.79067 0.00000 0.00000 -0.00000 0.00000 1.79067 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 0.00000 0.00000 -0.00000 0.00000 1.90093 A11 1.93593 -0.00000 -0.00000 0.00000 -0.00000 1.93593 A12 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91532 0.00000 0.00000 -0.00000 0.00000 1.91532 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94628 0.00000 0.00000 -0.00000 0.00000 1.94628 A17 1.85779 0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92592 -0.00000 -0.00000 -0.00000 -0.00000 1.92592 A19 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.91742 0.00000 0.00000 -0.00000 0.00000 1.91742 A22 1.90173 -0.00000 0.00000 -0.00000 0.00000 1.90173 A23 1.88250 0.00000 -0.00000 0.00000 -0.00000 1.88250 A24 1.89995 -0.00000 0.00000 -0.00000 0.00000 1.89995 A25 1.95498 -0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A27 2.14226 0.00000 0.00000 -0.00000 0.00000 2.14226 A28 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92339 -0.00000 -0.00000 0.00000 -0.00000 1.92339 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92270 -0.00000 -0.00000 -0.00000 -0.00000 1.92270 A33 1.89843 0.00000 0.00000 -0.00000 0.00000 1.89843 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89368 0.00000 0.00000 -0.00000 0.00000 1.89368 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12104 0.00000 -0.00000 -0.00000 -0.00000 2.12104 A38 2.17842 -0.00000 -0.00000 0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 0.00000 -0.00000 2.04593 A41 2.15532 -0.00000 -0.00000 0.00000 -0.00000 2.15532 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05817 -0.00000 -0.00000 0.00000 -0.00000 2.05817 A44 2.09284 0.00000 0.00000 -0.00000 0.00000 2.09284 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A46 2.07482 0.00000 0.00000 -0.00000 0.00000 2.07482 A47 2.20614 -0.00000 -0.00000 0.00000 -0.00000 2.20614 A48 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A49 2.11124 -0.00000 -0.00000 0.00000 -0.00000 2.11124 A50 2.12339 0.00000 0.00000 -0.00000 0.00000 2.12339 A51 2.06625 -0.00000 -0.00000 -0.00000 -0.00000 2.06625 A52 2.12224 0.00000 0.00000 -0.00000 0.00000 2.12224 A53 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A54 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A55 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0.00000 -0.00000 0.00000 -0.00048 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D120 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 0.00000 0.00272 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D123 -3.14112 -0.00000 0.00000 -0.00000 0.00000 -3.14112 D124 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.560987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632369 2.627218 2 9 0 -3.562717 -1.019396 1.751025 3 9 0 -6.953505 -0.906462 -1.481394 4 8 0 -0.769918 0.276133 -1.203117 5 7 0 -2.139457 1.986225 0.764321 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855723 2.696816 -0.348933 8 7 0 -3.727025 3.486206 0.631614 9 7 0 8.614129 0.926842 -1.746308 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582248 0.305328 12 6 0 -1.382475 0.793794 1.068550 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536014 -0.888552 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417752 -0.207616 -1.772131 18 6 0 2.656133 -0.963915 1.077845 19 6 0 -5.274464 -0.974719 0.158350 20 6 0 -4.752258 -0.367601 -2.134345 21 6 0 -3.261647 2.458893 1.325460 22 6 0 2.412125 -1.233182 2.402277 23 6 0 -5.660247 -0.748765 -1.156409 24 6 0 3.943311 -0.572075 0.491430 25 6 0 -2.836588 3.584769 -0.383129 26 6 0 5.139768 -0.644746 1.221759 27 6 0 3.983330 -0.109724 -0.833261 28 6 0 6.342745 -0.258775 0.652453 29 6 0 5.180910 0.277405 -1.414441 30 6 0 6.368264 0.205824 -0.671544 31 6 0 7.606039 0.603032 -1.263881 32 1 0 -1.530800 -2.008694 1.069481 33 1 0 -0.332062 1.063932 1.199497 34 1 0 -1.766366 0.383440 2.001127 35 1 0 -0.133946 -2.135054 -1.652023 36 1 0 -1.794043 -2.674794 -1.326890 37 1 0 -0.424288 -3.510971 -0.570044 38 1 0 -0.985779 1.225718 -1.277559 39 1 0 -2.686394 0.084274 -2.517595 40 1 0 -5.988679 -1.270789 0.917948 41 1 0 -5.088636 -0.201818 -3.152058 42 1 0 -3.687846 2.036031 2.224127 43 1 0 3.095439 -1.208803 3.239825 44 1 0 -2.900928 4.328222 -1.165543 45 1 0 5.137315 -1.016722 2.241295 46 1 0 3.057959 -0.056553 -1.396698 47 1 0 7.264296 -0.319331 1.222360 48 1 0 5.204644 0.636826 -2.438263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545417 4.266741 6.301802 0.000000 5 N 4.998342 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058258 4.821428 7 N 5.869593 4.597161 6.344562 2.787168 1.350844 8 N 7.094656 4.645485 5.845555 4.734478 2.188133 9 N 9.345173 12.817752 15.677449 9.422252 11.093474 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593710 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884151 3.517135 5.730083 4.167355 1.340747 22 C 1.712500 6.014031 10.144194 5.040069 5.810712 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624115 11.079010 5.079910 6.604501 25 C 7.016481 5.126423 6.190828 3.986298 2.087577 26 C 4.702662 8.726611 12.394466 6.453870 7.753604 27 C 4.966884 8.028005 10.984955 4.783205 6.665868 28 C 6.077045 9.995178 13.481953 7.370159 8.774980 29 C 6.285576 9.388977 12.192213 5.954579 7.826547 30 C 6.759459 10.295358 13.392631 7.158293 8.809816 31 C 8.183990 11.681740 14.639201 8.382554 10.049951 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241224 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292897 6.379515 3.357321 2.058593 35 H 4.400844 4.958014 6.931445 2.533732 5.181286 36 H 4.822374 3.916901 5.456273 3.126039 5.120310 37 H 3.893463 4.630880 7.088350 3.855179 5.911133 38 H 5.144987 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781118 3.094368 5.749232 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073365 6.613657 44 H 7.958089 6.127100 6.627598 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959228 8.009404 46 H 4.893489 7.393820 10.047832 3.847180 5.987994 47 H 6.780615 10.862494 14.484504 8.413448 9.693088 48 H 7.109493 9.856969 12.293003 6.111553 8.124854 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985543 2.255300 0.000000 9 N 7.603008 10.709961 12.826104 0.000000 10 C 3.191374 2.945079 4.383167 10.308533 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572414 2.419651 3.596792 10.386204 1.549796 13 C 4.631538 3.311428 4.126005 11.733789 1.531782 14 C 3.005299 5.365028 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152561 4.298463 12.859302 2.570149 17 C 5.440898 3.591818 4.417914 12.085273 2.544956 18 C 1.375836 5.982767 7.794063 6.859192 4.382545 19 C 6.832321 5.042350 4.745355 14.146967 3.860726 20 C 6.783245 4.579111 4.853191 13.434525 3.840059 21 C 6.065891 2.199277 1.324150 12.361917 3.507354 22 C 2.314976 6.420947 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986918 14.384487 4.326827 24 C 2.449016 6.709744 8.678903 5.391732 5.485050 25 C 6.431133 1.323528 1.353623 11.833924 4.039404 26 C 3.734807 7.910121 9.799646 4.832235 6.781903 27 C 2.828079 6.496598 8.632853 4.832435 5.530945 28 C 4.870237 8.772295 10.743630 3.509834 7.876984 29 C 4.212189 7.516852 9.686798 3.509829 6.824560 30 C 5.063535 8.599017 10.694578 2.592083 7.898124 31 C 6.457914 9.733756 11.846685 1.163544 9.214378 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999954 2.717626 4.209000 9.419708 2.165626 34 H 4.023504 3.298860 3.917513 11.049581 2.202773 35 H 2.764487 5.292403 7.051509 9.268922 2.819166 36 H 4.039540 5.460256 6.747598 11.021694 2.763188 37 H 3.252039 6.374521 7.830233 10.137592 3.497063 38 H 3.752555 1.945065 4.033507 9.615991 1.929756 39 H 5.199207 3.495495 4.751165 11.358108 2.709281 40 H 7.576730 5.867555 5.275042 15.005660 4.724238 41 H 7.518902 5.168299 5.456343 13.820846 4.711611 42 H 6.403634 3.227065 2.154215 12.974331 3.908379 43 H 3.358867 7.255829 8.682851 7.738117 5.766218 44 H 7.142469 2.102567 2.149697 12.020949 4.873413 45 H 4.093908 8.330800 10.071940 5.636192 7.082134 46 H 2.452414 5.729147 7.918409 5.653347 4.739139 47 H 5.836997 9.733491 11.646469 3.491130 8.862297 48 H 4.845974 7.645760 9.864980 3.491060 7.149320 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528351 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154005 6.680758 8.288422 6.583145 4.722122 27 C 5.200804 5.764121 6.971623 5.365784 4.115870 28 C 7.344291 7.807692 9.382831 7.655805 5.970289 29 C 6.562422 7.036329 8.237088 6.632495 5.501385 30 C 7.522430 7.965400 9.363140 7.679904 6.298551 31 C 8.895586 9.288165 10.656924 8.982965 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164019 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568645 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867384 8.570084 6.883497 4.849144 46 H 4.547179 5.149562 6.111819 4.615960 3.709171 47 H 8.285590 8.719481 10.374908 8.627784 6.868244 48 H 7.027729 7.464082 8.476810 6.967869 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090197 6.840837 4.147682 4.709696 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080351 7.279764 5.198593 4.728401 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053814 7.461037 2.478592 9.350843 8.835712 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370136 8.619755 3.758572 10.646893 9.980086 30 C 10.414482 9.856385 4.267149 11.731816 11.230966 31 C 11.754084 11.065235 5.695662 13.054478 12.426879 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155748 35 H 4.550470 3.809569 4.075327 5.572140 4.968432 36 H 3.361563 2.986911 5.339843 4.148436 3.837468 37 H 4.552375 4.617141 4.323427 5.521534 5.573073 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590967 7.110536 3.981131 5.089862 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484119 4.605311 7.995026 5.958821 5.139723 45 H 9.245920 9.484272 2.740925 10.618172 10.833801 46 H 7.275060 6.488343 2.666108 8.525870 7.851137 47 H 11.234538 11.094395 4.655269 12.600879 12.476672 48 H 9.697474 8.689219 4.628206 10.915639 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860903 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229773 8.000703 0.000000 26 C 8.956959 3.029839 11.059242 1.403628 9.169881 27 C 7.984207 3.768229 9.670128 1.403630 7.769375 28 C 10.004149 4.411477 12.148411 2.425153 10.005269 29 C 9.140170 4.951301 10.892672 2.426028 8.733987 30 C 10.089575 5.212500 12.076068 2.799649 9.809677 31 C 11.324995 6.617337 13.335414 4.228188 10.895639 32 H 4.797987 4.233724 4.857401 5.688929 5.924692 33 H 3.247191 3.775443 6.101289 4.632137 3.889984 34 H 2.645731 4.498241 5.139478 5.982693 4.132621 35 H 6.304939 4.871674 5.719041 4.864291 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697686 5.948855 5.370266 7.496910 38 H 3.670967 5.579707 5.075817 5.536904 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102678 40 H 4.638242 8.531011 2.164101 9.965668 5.933373 41 H 5.519550 9.390195 2.146743 9.746187 5.203549 42 H 1.080768 6.923087 4.803486 8.248577 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478625 5.778384 8.579166 1.081218 45 H 9.135711 2.738509 11.322701 2.164574 9.573111 46 H 7.326324 4.029115 8.748943 2.148171 7.002302 47 H 10.886902 5.076504 13.148641 3.409850 10.947486 48 H 9.442650 5.892871 11.027642 3.411086 8.807688 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732452 4.912452 6.826555 6.151761 7.009388 34 H 7.025616 6.429306 8.245547 7.742222 8.564282 35 H 6.188029 4.660933 7.125908 5.841584 6.979956 36 H 7.661230 6.340449 8.715633 7.574504 8.680477 37 H 6.510340 5.573586 7.606839 6.817847 7.743618 38 H 6.875140 5.164576 7.722429 6.240679 7.449119 39 H 8.704197 6.881848 9.575605 7.946616 9.241726 40 H 11.150182 10.190965 12.375729 11.515062 12.545951 41 H 11.133136 9.364073 12.047988 10.426530 11.729436 42 H 9.279983 8.532223 10.409085 9.746116 10.623555 43 H 2.927462 4.311190 4.259347 5.312269 5.292576 44 H 9.751021 8.197486 10.478126 9.043626 10.156580 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324309 3.300743 0.000000 34 H 9.927260 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955383 2.501116 4.743215 4.519874 1.775655 37 H 9.049452 2.483797 4.906069 4.855773 1.774296 38 H 8.614363 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621125 3.491363 40 H 13.895608 4.521078 6.125969 4.662368 6.452100 41 H 12.859540 5.808992 6.569867 6.159166 5.525980 42 H 11.906785 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590864 5.263722 5.934396 44 H 11.148232 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842581 5.943783 7.048330 6.647916 46 H 4.597579 5.563236 4.414517 5.917172 3.817540 47 H 2.673750 8.957177 7.721308 9.091382 8.142046 48 H 2.673390 8.041720 6.638587 8.268457 6.066468 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496618 5.224575 4.234972 43 H 6.849165 5.674818 6.556675 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459278 6.724883 45 H 7.970249 6.712401 7.409666 9.223321 11.207298 46 H 5.513798 4.974173 4.243846 5.854385 9.416666 47 H 9.700535 8.515491 8.757882 10.637968 13.290570 48 H 7.821994 7.237357 6.325770 7.910758 11.840339 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587724 0.000000 44 H 5.408657 4.166922 9.274823 0.000000 45 H 11.589754 9.338258 2.281056 10.236617 0.000000 46 H 8.334830 7.936949 4.777701 7.401893 4.298911 47 H 13.105123 11.247252 4.716003 11.429506 2.459396 48 H 10.352026 10.137655 6.332123 8.997029 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1355763991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0813194783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-23297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1354 252. Error on total polarization charges = 0.01049 SCF Done: E(RAPFD) = -1794.26278751 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001291 -0.000001735 -0.000001394 2 9 0.000000854 -0.000001225 0.000001071 3 9 -0.000000681 0.000000879 0.000002715 4 8 -0.000000556 0.000000765 0.000000572 5 7 0.000000235 -0.000000518 0.000002444 6 7 0.000000158 -0.000000167 -0.000001453 7 7 -0.000000125 0.000000194 0.000002661 8 7 0.000000243 -0.000000567 0.000004189 9 7 -0.000000844 0.000001236 -0.000003432 10 6 -0.000000062 0.000000027 0.000000595 11 6 0.000000143 -0.000000245 -0.000000648 12 6 0.000000521 -0.000000748 0.000001212 13 6 -0.000000235 0.000000248 0.000001166 14 6 -0.000000381 0.000000573 -0.000001271 15 6 0.000000465 -0.000000611 -0.000001118 16 6 0.000000234 -0.000000350 0.000001254 17 6 -0.000000782 0.000001115 0.000001563 18 6 0.000000528 -0.000000689 -0.000001878 19 6 0.000000121 -0.000000188 0.000001891 20 6 -0.000000987 0.000001346 0.000002018 21 6 0.000000626 -0.000000934 0.000003179 22 6 0.000001137 -0.000001587 -0.000001893 23 6 -0.000000551 0.000000665 0.000002260 24 6 0.000000280 -0.000000283 -0.000002215 25 6 -0.000000200 0.000000241 0.000003700 26 6 0.000000573 -0.000000758 -0.000002825 27 6 -0.000000392 0.000000579 -0.000001927 28 6 0.000000316 -0.000000368 -0.000003131 29 6 -0.000000661 0.000000981 -0.000002250 30 6 -0.000000320 0.000000511 -0.000002863 31 6 -0.000000557 0.000000936 -0.000003190 32 1 0.000000550 -0.000000742 -0.000000572 33 1 0.000000569 -0.000000811 0.000000891 34 1 0.000000959 -0.000001354 0.000001107 35 1 -0.000000750 0.000001075 -0.000001316 36 1 -0.000000575 0.000000843 -0.000000889 37 1 -0.000000216 0.000000359 -0.000002096 38 1 -0.000000610 0.000000823 0.000001306 39 1 -0.000001189 0.000001622 0.000001353 40 1 0.000000463 -0.000000698 0.000002015 41 1 -0.000001487 0.000002013 0.000002290 42 1 0.000001055 -0.000001514 0.000003077 43 1 0.000001558 -0.000002121 -0.000002245 44 1 -0.000000597 0.000000736 0.000004253 45 1 0.000001084 -0.000001426 -0.000003078 46 1 -0.000000654 0.000000943 -0.000001461 47 1 0.000000601 -0.000000727 -0.000003616 48 1 -0.000001152 0.000001658 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000018 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -3.05D-11 DEPred=-2.56D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00231 0.00312 0.00408 0.00612 Eigenvalues --- 0.00642 0.01032 0.01302 0.01508 0.01568 Eigenvalues --- 0.01816 0.01899 0.01953 0.02048 0.02066 Eigenvalues --- 0.02123 0.02131 0.02164 0.02177 0.02179 Eigenvalues --- 0.02188 0.02197 0.02199 0.02223 0.02235 Eigenvalues --- 0.02244 0.02258 0.02272 0.02354 0.02455 Eigenvalues --- 0.02490 0.02513 0.02743 0.03620 0.04065 Eigenvalues --- 0.04930 0.05162 0.05435 0.05617 0.05673 Eigenvalues --- 0.05683 0.05958 0.06654 0.06748 0.07092 Eigenvalues --- 0.07808 0.08777 0.08892 0.09262 0.12779 Eigenvalues --- 0.14037 0.14857 0.15703 0.15962 0.15984 Eigenvalues --- 0.16001 0.16005 0.16013 0.16014 0.16031 Eigenvalues --- 0.16055 0.16080 0.16150 0.16407 0.17290 Eigenvalues --- 0.18018 0.19785 0.21097 0.22104 0.22327 Eigenvalues --- 0.22554 0.22825 0.23291 0.23874 0.24220 Eigenvalues --- 0.24692 0.24757 0.24991 0.25033 0.25298 Eigenvalues --- 0.25463 0.25896 0.26134 0.26478 0.27929 Eigenvalues --- 0.28735 0.29405 0.30957 0.32289 0.32739 Eigenvalues --- 0.33282 0.33867 0.34216 0.34458 0.34472 Eigenvalues --- 0.34623 0.34698 0.34804 0.35108 0.35341 Eigenvalues --- 0.35372 0.35431 0.35490 0.35559 0.35629 Eigenvalues --- 0.35684 0.35925 0.36104 0.36263 0.36309 Eigenvalues --- 0.37525 0.41218 0.42121 0.42279 0.42511 Eigenvalues --- 0.43456 0.44963 0.45600 0.45808 0.46302 Eigenvalues --- 0.46593 0.46947 0.47380 0.47509 0.47799 Eigenvalues --- 0.49524 0.49692 0.49739 0.51187 0.52726 Eigenvalues --- 0.53376 0.54075 0.55615 0.57087 0.61854 Eigenvalues --- 0.63483 0.67295 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.77234933D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00000 0.00000 0.00000 3.30542 R2 3.23616 -0.00000 0.00000 -0.00000 -0.00000 3.23616 R3 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R4 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R5 2.66300 0.00000 0.00000 -0.00000 -0.00000 2.66300 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55273 0.00000 0.00000 0.00000 0.00000 2.55273 R8 2.73029 0.00000 0.00000 0.00000 0.00000 2.73029 R9 2.53364 -0.00000 0.00000 0.00000 0.00000 2.53364 R10 2.45210 0.00000 0.00000 -0.00000 -0.00000 2.45210 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R14 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R15 2.19878 -0.00000 0.00000 0.00000 0.00000 2.19878 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92869 0.00000 0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83991 0.00000 0.00000 -0.00000 -0.00000 2.83991 R21 2.06882 -0.00000 0.00000 0.00000 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61884 -0.00000 0.00000 0.00000 0.00000 2.61884 R30 2.63052 0.00000 0.00000 -0.00000 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00000 2.59531 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65247 -0.00000 0.00000 -0.00000 -0.00000 2.65247 R41 2.65248 0.00000 0.00000 -0.00000 -0.00000 2.65248 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05088 R45 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69955 0.00000 0.00000 0.00000 0.00000 2.69955 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85972 0.00000 0.00000 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3.13915 D101 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D102 0.02237 -0.00000 0.00000 -0.00000 -0.00000 0.02237 D103 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D104 -3.12124 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D105 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D106 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D107 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D108 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12497 -0.00000 0.00000 0.00000 0.00000 3.12497 D112 -0.01039 0.00000 0.00000 0.00000 0.00000 -0.01039 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D124 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.796484D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7492 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7125 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3535 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3428 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4092 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9767 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3508 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3407 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3235 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3241 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1635 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5565 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5498 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5028 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0925 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0888 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3954 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3959 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3858 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0843 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3734 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4677 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3887 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0839 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3878 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0812 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4036 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4036 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3857 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0853 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0847 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4034 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0852 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4285 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5015 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.5542 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8435 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5889 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.8931 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0326 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6237 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.598 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6609 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9154 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9204 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1624 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4161 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7399 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2158 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5134 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4433 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3471 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2491 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9193 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8599 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9609 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8593 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8593 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.012 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2408 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7426 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6791 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5752 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2024 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.4962 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1626 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7719 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6573 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5001 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6562 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5267 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8145 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2842 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2234 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.4909 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1631 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9247 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9111 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7145 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8783 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4025 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.373 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9653 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6616 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3873 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5955 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0172 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3876 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.693 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9172 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0943 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8276 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0745 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5284 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4616 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0099 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7246 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3412 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9341 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7897 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6084 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6006 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7841 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3058 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9063 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.815 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8191 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3656 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7089 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3908 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8993 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6732 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4534 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8732 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0832 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9337 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9829 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0037 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9825 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2939 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1413 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2478 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1207 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.4796 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -44.0414 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.8375 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.2441 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7497 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9564 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.2201 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.6957 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.5795 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.2441 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.7684 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1649 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3347 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.5391 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9605 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2503 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1633 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.053 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.2105 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1131 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4818 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0115 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5143 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5549 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8594 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.6838 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.9535 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.5846 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.3248 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.6875 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.7744 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9502 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.4125 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.9506 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8235 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.4152 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.3262 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.3069 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.4544 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.4566 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.7764 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.0151 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.0738 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.1763 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.1678 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.1959 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.46 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.7857 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5583 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9286 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3114 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1873 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3709 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.3891 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.5132 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.866 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.894 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9819 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.6586 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.7113 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.2132 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.4169 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.9081 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.722 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.4262 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1138 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7954 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2554 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.2403 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.1358 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1428 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4811 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7161 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1488 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1672 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6977 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0474 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9567 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.664 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3401 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1684 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1331 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3671 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0657 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -170.0556 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.0601 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.7756 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.1086 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9553 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0412 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0914 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9051 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8524 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1441 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1435 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.86 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4372 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2814 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4474 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.8339 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5358 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2562 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3516 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8563 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2435 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8867 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0477 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.5955 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0538 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8165 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8426 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0277 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0616 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9044 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5833 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2594 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1559 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9986 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.973 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762062 -1.632369 2.627218 2 9 0 -3.562717 -1.019396 1.751025 3 9 0 -6.953505 -0.906462 -1.481394 4 8 0 -0.769918 0.276133 -1.203117 5 7 0 -2.139457 1.986225 0.764321 6 7 0 1.556497 -1.068164 0.257567 7 7 0 -1.855723 2.696816 -0.348933 8 7 0 -3.727025 3.486206 0.631614 9 7 0 8.614129 0.926842 -1.746308 10 6 0 -1.497960 -0.215958 -0.101464 11 6 0 -0.872970 -1.582248 0.305328 12 6 0 -1.382475 0.793794 1.068550 13 6 0 -2.971773 -0.418661 -0.466350 14 6 0 -0.802242 -2.536014 -0.888552 15 6 0 0.489481 -1.405529 0.914393 16 6 0 -3.934363 -0.804115 0.467460 17 6 0 -3.417752 -0.207616 -1.772131 18 6 0 2.656133 -0.963915 1.077845 19 6 0 -5.274464 -0.974719 0.158350 20 6 0 -4.752258 -0.367601 -2.134345 21 6 0 -3.261647 2.458893 1.325460 22 6 0 2.412125 -1.233182 2.402277 23 6 0 -5.660247 -0.748765 -1.156409 24 6 0 3.943311 -0.572075 0.491430 25 6 0 -2.836588 3.584769 -0.383129 26 6 0 5.139768 -0.644746 1.221759 27 6 0 3.983330 -0.109724 -0.833261 28 6 0 6.342745 -0.258775 0.652453 29 6 0 5.180910 0.277405 -1.414441 30 6 0 6.368264 0.205824 -0.671544 31 6 0 7.606039 0.603032 -1.263881 32 1 0 -1.530800 -2.008694 1.069481 33 1 0 -0.332062 1.063932 1.199497 34 1 0 -1.766366 0.383440 2.001127 35 1 0 -0.133946 -2.135054 -1.652023 36 1 0 -1.794043 -2.674794 -1.326890 37 1 0 -0.424288 -3.510971 -0.570044 38 1 0 -0.985779 1.225718 -1.277559 39 1 0 -2.686394 0.084274 -2.517595 40 1 0 -5.988679 -1.270789 0.917948 41 1 0 -5.088636 -0.201818 -3.152058 42 1 0 -3.687846 2.036031 2.224127 43 1 0 3.095439 -1.208803 3.239825 44 1 0 -2.900928 4.328222 -1.165543 45 1 0 5.137315 -1.016722 2.241295 46 1 0 3.057959 -0.056553 -1.396698 47 1 0 7.264296 -0.319331 1.222360 48 1 0 5.204644 0.636826 -2.438263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455015 0.000000 3 F 8.771408 4.686014 0.000000 4 O 4.545417 4.266741 6.301802 0.000000 5 N 4.998342 3.468863 6.048631 2.944633 0.000000 6 N 2.562168 5.332837 8.687363 3.058258 4.821428 7 N 5.869593 4.597161 6.344562 2.787168 1.350844 8 N 7.094656 4.645485 5.845555 4.734478 2.188133 9 N 9.345173 12.817752 15.677449 9.422252 11.093474 10 C 3.815707 2.887984 5.669566 1.409198 2.451675 11 C 2.840249 3.105089 6.373536 2.395748 3.814271 12 C 3.593710 2.916657 6.358416 2.409080 1.444807 13 C 4.998477 2.372098 4.137929 2.423578 2.826796 14 C 3.952754 4.109468 6.391005 2.829871 4.997077 15 C 1.749151 4.155642 7.834980 2.982939 4.293930 16 C 5.235166 1.353516 3.594958 3.737844 3.331037 17 C 6.233381 3.618374 3.615863 2.751147 3.588951 18 C 2.536710 6.255426 9.944755 4.298644 5.639088 19 C 6.554957 2.338523 2.347892 4.869205 4.354613 20 C 7.394582 4.115331 2.358433 4.140121 4.557356 21 C 5.884151 3.517135 5.730083 4.167355 1.340747 22 C 1.712500 6.014031 10.144194 5.040069 5.810712 23 C 7.506174 3.595282 1.342758 4.996791 4.854414 24 C 3.975696 7.624115 11.079010 5.079910 6.604501 25 C 7.016481 5.126423 6.190828 3.986298 2.087577 26 C 4.702662 8.726611 12.394466 6.453870 7.753604 27 C 4.966884 8.028005 10.984955 4.783205 6.665868 28 C 6.077045 9.995178 13.481953 7.370159 8.774980 29 C 6.285576 9.388977 12.192213 5.954579 7.826547 30 C 6.759459 10.295358 13.392631 7.158293 8.809816 31 C 8.183990 11.681740 14.639201 8.382554 10.049951 32 H 2.797389 2.360487 6.093242 3.311205 4.052525 33 H 3.241224 3.883499 7.410340 2.566106 2.075254 34 H 3.293695 2.292897 6.379515 3.357321 2.058593 35 H 4.400844 4.958014 6.931445 2.533732 5.181286 36 H 4.822374 3.916901 5.456273 3.126039 5.120310 37 H 3.893463 4.630880 7.088350 3.855179 5.911133 38 H 5.144987 4.566560 6.340465 0.976652 2.465485 39 H 6.427115 4.495236 4.501501 2.331853 3.832431 40 H 6.973151 2.577306 2.611602 5.841861 5.044626 41 H 8.347285 5.199720 2.601035 4.762156 5.368725 42 H 5.781118 3.094368 5.749232 4.832964 2.128620 43 H 2.449357 6.825207 11.106872 6.073365 6.613657 44 H 7.958089 6.127100 6.627598 4.578431 3.128764 45 H 4.435178 8.713836 12.651423 6.959228 8.009404 46 H 4.893489 7.393820 10.047832 3.847180 5.987994 47 H 6.780615 10.862494 14.484504 8.413448 9.693088 48 H 7.109493 9.856969 12.293003 6.111553 8.124854 6 7 8 9 10 6 N 0.000000 7 N 5.117242 0.000000 8 N 6.985543 2.255300 0.000000 9 N 7.603008 10.709961 12.826104 0.000000 10 C 3.191374 2.945079 4.383167 10.308533 0.000000 11 C 2.483722 4.438947 5.825918 10.025457 1.556547 12 C 3.572414 2.419651 3.596792 10.386204 1.549796 13 C 4.631538 3.311428 4.126005 11.733789 1.531782 14 C 3.005299 5.365028 6.865304 10.069517 2.546801 15 C 1.297597 4.891341 6.464361 8.861670 2.529222 16 C 5.501211 4.152561 4.298463 12.859302 2.570149 17 C 5.440898 3.591818 4.417914 12.085273 2.544956 18 C 1.375836 5.982767 7.794063 6.859192 4.382545 19 C 6.832321 5.042350 4.745355 14.146967 3.860726 20 C 6.783245 4.579111 4.853191 13.434525 3.840059 21 C 6.065891 2.199277 1.324150 12.361917 3.507354 22 C 2.314976 6.420947 7.943364 7.767968 4.753128 23 C 7.360893 5.196003 4.986918 14.384487 4.326827 24 C 2.449016 6.709744 8.678903 5.391732 5.485050 25 C 6.431133 1.323528 1.353623 11.833924 4.039404 26 C 3.734807 7.910121 9.799646 4.832235 6.781903 27 C 2.828079 6.496598 8.632853 4.832435 5.530945 28 C 4.870237 8.772295 10.743630 3.509834 7.876984 29 C 4.212189 7.516852 9.686798 3.509829 6.824560 30 C 5.063535 8.599017 10.694578 2.592083 7.898124 31 C 6.457914 9.733756 11.846685 1.163544 9.214378 32 H 3.327943 4.925373 5.933722 10.930034 2.141516 33 H 2.999954 2.717626 4.209000 9.419708 2.165626 34 H 4.023504 3.298860 3.917513 11.049581 2.202773 35 H 2.764487 5.292403 7.051509 9.268922 2.819166 36 H 4.039540 5.460256 6.747598 11.021694 2.763188 37 H 3.252039 6.374521 7.830233 10.137592 3.497063 38 H 3.752555 1.945065 4.033507 9.615991 1.929756 39 H 5.199207 3.495495 4.751165 11.358108 2.709281 40 H 7.576730 5.867555 5.275042 15.005660 4.724238 41 H 7.518902 5.168299 5.456343 13.820846 4.711611 42 H 6.403634 3.227065 2.154215 12.974331 3.908379 43 H 3.358867 7.255829 8.682851 7.738117 5.766218 44 H 7.142469 2.102567 2.149697 12.020949 4.873413 45 H 4.093908 8.330800 10.071940 5.636192 7.082134 46 H 2.452414 5.729147 7.918409 5.653347 4.739139 47 H 5.836997 9.733491 11.646469 3.491130 8.862297 48 H 4.845974 7.645760 9.864980 3.491060 7.149320 11 12 13 14 15 11 C 0.000000 12 C 2.547092 0.000000 13 C 2.520793 2.520284 0.000000 14 C 1.529714 3.905706 3.060769 0.000000 15 C 1.502818 2.892232 3.854950 2.489409 0.000000 16 C 3.162895 3.070302 1.395405 3.827327 4.486853 17 C 3.561090 3.635195 1.395888 3.611515 4.890693 18 C 3.665200 4.404542 5.861328 4.277683 2.217233 19 C 4.445654 4.370775 2.449864 4.851228 5.829259 20 C 4.740912 4.791952 2.440275 4.675109 6.152067 21 C 4.803880 2.523855 3.402194 5.991629 5.401268 22 C 3.912913 4.504048 6.154577 4.781117 2.437224 23 C 5.074386 5.062535 2.795182 5.183264 6.522172 24 C 4.924596 5.528351 6.982784 5.318052 3.578056 25 C 5.570263 3.465740 4.006576 6.469777 6.135909 26 C 6.154005 6.680758 8.288422 6.583145 4.722122 27 C 5.200804 5.764121 6.971623 5.365784 4.115870 28 C 7.344291 7.807692 9.382831 7.655805 5.970289 29 C 6.562422 7.036329 8.237088 6.632495 5.501385 30 C 7.522430 7.965400 9.363140 7.679904 6.298551 31 C 8.895586 9.288165 10.656924 8.982965 7.708735 32 H 1.094772 2.806410 2.638822 2.154706 2.114095 33 H 2.845063 1.092469 3.455604 4.188154 2.618101 34 H 2.745509 1.088790 2.860912 4.219360 3.077377 35 H 2.164019 4.187898 3.522085 1.090998 2.739956 36 H 2.169371 4.235401 2.686580 1.093192 3.442218 37 H 2.165079 4.704691 4.007844 1.093086 2.733388 38 H 3.225357 2.418295 2.703002 3.786244 3.728874 39 H 3.746291 3.881244 2.131195 3.615207 4.907569 40 H 5.161665 5.049979 3.426969 5.635900 6.479562 41 H 5.624140 5.704419 3.426537 5.380066 7.007163 42 H 4.969633 2.862385 3.711730 6.238516 5.568645 43 H 4.949647 5.364378 7.153400 5.830687 3.498193 44 H 6.419480 4.448488 4.798624 7.183241 6.978317 45 H 6.339662 6.867384 8.570084 6.883497 4.849144 46 H 4.547179 5.149562 6.111819 4.615960 3.709171 47 H 8.285590 8.719481 10.374908 8.627784 6.868244 48 H 7.027729 7.464082 8.476810 6.967869 6.135493 16 17 18 19 20 16 C 0.000000 17 C 2.374546 0.000000 18 C 6.620631 6.751773 0.000000 19 C 1.385830 2.786141 7.983731 0.000000 20 C 2.762044 1.392013 8.096790 2.428527 0.000000 21 C 3.440338 4.090197 6.840837 4.147682 4.709696 22 C 6.648723 7.243268 1.373378 8.011595 8.523998 23 C 2.370378 2.387623 8.613964 1.388695 1.387837 24 C 7.881128 7.709850 1.467735 9.232575 9.085671 25 C 4.603359 4.080351 7.279764 5.198593 4.728401 26 C 9.106823 9.076652 2.508191 10.473584 10.449518 27 C 8.053814 7.461037 2.478592 9.350843 8.835712 28 C 10.293229 10.057262 3.777470 11.649732 11.440156 29 C 9.370136 8.619755 3.758572 10.646893 9.980086 30 C 10.414482 9.856385 4.267149 11.731816 11.230966 31 C 11.754084 11.065235 5.695662 13.054478 12.426879 32 H 2.755096 3.857360 4.315327 3.989271 4.830680 33 H 4.123354 4.468657 3.613347 5.446781 5.718559 34 H 2.909060 4.160998 4.714480 4.188935 5.155748 35 H 4.550470 3.809569 4.075327 5.572140 4.968432 36 H 3.361563 2.986911 5.339843 4.148436 3.837468 37 H 4.552375 4.617141 4.323427 5.521534 5.573073 38 H 3.982394 2.865928 4.858595 5.029570 4.178410 39 H 3.355178 1.084343 6.524452 3.870433 2.149155 40 H 2.154283 3.869951 8.651735 1.083858 3.414817 41 H 3.846560 2.167045 8.857444 3.404513 1.084608 42 H 3.348593 4.590967 7.110536 3.981131 5.089862 43 H 7.567556 8.279115 2.219712 8.922195 9.548596 44 H 5.484119 4.605311 7.995026 5.958821 5.139723 45 H 9.245920 9.484272 2.740925 10.618172 10.833801 46 H 7.275060 6.488343 2.666108 8.525870 7.851137 47 H 11.234538 11.094395 4.655269 12.600879 12.476672 48 H 9.697474 8.689219 4.628206 10.915639 10.012049 21 22 23 24 25 21 C 0.000000 22 C 6.854388 0.000000 23 C 4.711902 8.835276 0.000000 24 C 7.860903 2.536322 9.745508 0.000000 25 C 2.089868 7.649845 5.229773 8.000703 0.000000 26 C 8.956959 3.029839 11.059242 1.403628 9.169881 27 C 7.984207 3.768229 9.670128 1.403630 7.769375 28 C 10.004149 4.411477 12.148411 2.425153 10.005269 29 C 9.140170 4.951301 10.892672 2.426028 8.733987 30 C 10.089575 5.212500 12.076068 2.799649 9.809677 31 C 11.324995 6.617337 13.335414 4.228188 10.895639 32 H 4.797987 4.233724 4.857401 5.688929 5.924692 33 H 3.247191 3.775443 6.101289 4.632137 3.889984 34 H 2.645731 4.498241 5.139478 5.982693 4.132621 35 H 6.304939 4.871674 5.719041 4.864291 6.452189 36 H 5.961842 5.803170 4.322753 6.375339 6.415584 37 H 6.876250 4.697686 5.948855 5.370266 7.496910 38 H 3.670967 5.579707 5.075817 5.536904 3.128997 39 H 4.553987 7.206644 3.374994 7.310131 4.102678 40 H 4.638242 8.531011 2.164101 9.965668 5.933373 41 H 5.519550 9.390195 2.146743 9.746187 5.203549 42 H 1.080768 6.923087 4.803486 8.248577 3.149764 43 H 7.584809 1.081203 9.808189 2.945842 8.443523 44 H 3.135220 8.478625 5.778384 8.579166 1.081218 45 H 9.135711 2.738509 11.322701 2.164574 9.573111 46 H 7.326324 4.029115 8.748943 2.148171 7.002302 47 H 10.886902 5.076504 13.148641 3.409850 10.947486 48 H 9.442650 5.892871 11.027642 3.411086 8.807688 26 27 28 29 30 26 C 0.000000 27 C 2.417996 0.000000 28 C 1.385725 2.792203 0.000000 29 C 2.793135 1.386303 2.430926 0.000000 30 C 2.411901 2.411148 1.403379 1.402437 0.000000 31 C 3.717236 3.717186 2.451726 2.451521 1.428539 32 H 6.810288 6.134505 8.076437 7.512867 8.386327 33 H 5.732452 4.912452 6.826555 6.151761 7.009388 34 H 7.025616 6.429306 8.245547 7.742222 8.564282 35 H 6.188029 4.660933 7.125908 5.841584 6.979956 36 H 7.661230 6.340449 8.715633 7.574504 8.680477 37 H 6.510340 5.573586 7.606839 6.817847 7.743618 38 H 6.875140 5.164576 7.722429 6.240679 7.449119 39 H 8.704197 6.881848 9.575605 7.946616 9.241726 40 H 11.150182 10.190965 12.375729 11.515062 12.545951 41 H 11.133136 9.364073 12.047988 10.426530 11.729436 42 H 9.279983 8.532223 10.409085 9.746116 10.623555 43 H 2.927462 4.311190 4.259347 5.312269 5.292576 44 H 9.751021 8.197486 10.478126 9.043626 10.156580 45 H 1.085277 3.406937 2.133533 3.878282 3.390352 46 H 3.396501 1.084712 3.876820 2.149131 3.398943 47 H 2.149305 3.877402 1.085227 3.413109 2.159985 48 H 3.878453 2.150576 3.413195 1.085338 2.158951 31 32 33 34 35 31 C 0.000000 32 H 9.785066 0.000000 33 H 8.324309 3.300743 0.000000 34 H 9.927260 2.577937 1.778457 0.000000 35 H 8.219193 3.061658 4.289980 4.727908 0.000000 36 H 9.955383 2.501116 4.743215 4.519874 1.775655 37 H 9.049452 2.483797 4.906069 4.855773 1.774296 38 H 8.614363 4.033245 2.566968 3.473979 3.487209 39 H 10.381478 4.310803 4.507702 4.621125 3.491363 40 H 13.895608 4.521078 6.125969 4.662368 6.452100 41 H 12.859540 5.808992 6.569867 6.159166 5.525980 42 H 11.906785 4.727140 3.640897 2.544184 6.712130 43 H 6.626585 5.172264 4.590864 5.263722 5.934396 44 H 11.148232 6.857775 4.779966 5.184239 7.047466 45 H 4.583062 6.842581 5.943783 7.048330 6.647916 46 H 4.597579 5.563236 4.414517 5.917172 3.817540 47 H 2.673750 8.957177 7.721308 9.091382 8.142046 48 H 2.673390 8.041720 6.638587 8.268457 6.066468 36 37 38 39 40 36 H 0.000000 37 H 1.774327 0.000000 38 H 3.983682 4.822041 0.000000 39 H 3.134728 4.672886 2.394301 0.000000 40 H 4.960393 6.180209 6.006813 4.954214 0.000000 41 H 4.505684 6.274826 4.731284 2.501032 4.303223 42 H 6.195812 7.016226 4.496618 5.224575 4.234972 43 H 6.849165 5.674818 6.556675 8.261327 9.376362 44 H 7.091788 8.242652 3.647722 4.459278 6.724883 45 H 7.970249 6.712401 7.409666 9.223321 11.207298 46 H 5.513798 4.974173 4.243846 5.854385 9.416666 47 H 9.700535 8.515491 8.757882 10.637968 13.290570 48 H 7.821994 7.237357 6.325770 7.910758 11.840339 41 42 43 44 45 41 H 0.000000 42 H 5.989452 0.000000 43 H 10.433086 7.587724 0.000000 44 H 5.408657 4.166922 9.274823 0.000000 45 H 11.589754 9.338258 2.281056 10.236617 0.000000 46 H 8.334830 7.936949 4.777701 7.401893 4.298911 47 H 13.105123 11.247252 4.716003 11.429506 2.459396 48 H 10.352026 10.137655 6.332123 8.997029 4.963569 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484732 4.307733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0627988 0.0601848 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01057 -24.77614 -24.76538 -19.19566 -14.47494 Alpha occ. eigenvalues -- -14.41157 -14.38014 -14.37884 -14.37420 -10.31553 Alpha occ. eigenvalues -- -10.31182 -10.30009 -10.28981 -10.28784 -10.27048 Alpha occ. eigenvalues -- -10.26754 -10.26488 -10.26399 -10.26331 -10.25478 Alpha occ. eigenvalues -- -10.24967 -10.24299 -10.24246 -10.24164 -10.23766 Alpha occ. eigenvalues -- -10.23456 -10.23400 -10.23284 -10.23056 -10.22736 Alpha occ. eigenvalues -- -10.20286 -8.02699 -5.97340 -5.96976 -5.96714 Alpha occ. eigenvalues -- -1.26093 -1.25331 -1.12154 -1.05886 -0.99981 Alpha occ. eigenvalues -- -0.93906 -0.93384 -0.89944 -0.89842 -0.87639 Alpha occ. eigenvalues -- -0.84579 -0.82793 -0.81776 -0.79036 -0.78394 Alpha occ. eigenvalues -- -0.78256 -0.76338 -0.74633 -0.69001 -0.67419 Alpha occ. eigenvalues -- -0.65656 -0.65517 -0.65313 -0.64182 -0.62249 Alpha occ. eigenvalues -- -0.61523 -0.60349 -0.58139 -0.57422 -0.56149 Alpha occ. eigenvalues -- -0.55622 -0.55187 -0.53395 -0.53130 -0.51251 Alpha occ. eigenvalues -- -0.50880 -0.49801 -0.49132 -0.48776 -0.48038 Alpha occ. eigenvalues -- -0.47780 -0.46923 -0.46222 -0.45909 -0.45321 Alpha occ. eigenvalues -- -0.44901 -0.44678 -0.44465 -0.44247 -0.43605 Alpha occ. eigenvalues -- -0.42575 -0.41622 -0.41347 -0.40314 -0.40149 Alpha occ. eigenvalues -- -0.38826 -0.38614 -0.38188 -0.37804 -0.37429 Alpha occ. eigenvalues -- -0.37216 -0.37075 -0.36863 -0.36451 -0.35746 Alpha occ. eigenvalues -- -0.34711 -0.33812 -0.31570 -0.30879 -0.30454 Alpha occ. eigenvalues -- -0.30115 -0.29360 -0.28717 -0.28273 -0.28132 Alpha occ. eigenvalues -- -0.27297 -0.25919 -0.23847 Alpha virt. eigenvalues -- -0.06606 -0.03111 -0.01715 -0.01551 -0.00674 Alpha virt. eigenvalues -- -0.00322 0.01494 0.03101 0.03639 0.04250 Alpha virt. eigenvalues -- 0.08271 0.08967 0.10221 0.10666 0.10917 Alpha virt. eigenvalues -- 0.12570 0.12991 0.13307 0.13945 0.14599 Alpha virt. eigenvalues -- 0.14983 0.15388 0.15658 0.15859 0.16833 Alpha virt. eigenvalues -- 0.17373 0.17634 0.17639 0.18118 0.18509 Alpha virt. eigenvalues -- 0.18977 0.20023 0.20378 0.20886 0.21328 Alpha virt. eigenvalues -- 0.21836 0.22257 0.22658 0.23664 0.24511 Alpha virt. eigenvalues -- 0.25217 0.25421 0.26154 0.27019 0.27506 Alpha virt. eigenvalues -- 0.29063 0.30205 0.30410 0.30720 0.32393 Alpha virt. eigenvalues -- 0.33075 0.33652 0.34372 0.35490 0.36840 Alpha virt. eigenvalues -- 0.37913 0.38316 0.39098 0.40043 0.40495 Alpha virt. eigenvalues -- 0.43601 0.43770 0.44258 0.45412 0.48385 Alpha virt. eigenvalues -- 0.48857 0.50053 0.50403 0.51048 0.51943 Alpha virt. eigenvalues -- 0.51957 0.52187 0.52553 0.53443 0.54157 Alpha virt. eigenvalues -- 0.54265 0.54586 0.54925 0.55438 0.56309 Alpha virt. eigenvalues -- 0.56701 0.57571 0.57865 0.58453 0.58616 Alpha virt. eigenvalues -- 0.58674 0.59240 0.59571 0.59947 0.60358 Alpha virt. eigenvalues -- 0.61272 0.61428 0.62179 0.62277 0.63393 Alpha virt. eigenvalues -- 0.63814 0.64696 0.65270 0.65684 0.65795 Alpha virt. eigenvalues -- 0.65959 0.66405 0.66624 0.67270 0.67998 Alpha virt. eigenvalues -- 0.68945 0.70195 0.71222 0.72170 0.72820 Alpha virt. eigenvalues -- 0.72941 0.74121 0.74839 0.75022 0.76385 Alpha virt. eigenvalues -- 0.76978 0.77497 0.78458 0.78759 0.79115 Alpha virt. eigenvalues -- 0.79309 0.79890 0.80254 0.80988 0.81340 Alpha virt. eigenvalues -- 0.82105 0.82615 0.82933 0.83205 0.83921 Alpha virt. eigenvalues -- 0.84214 0.84487 0.84828 0.85966 0.86447 Alpha virt. eigenvalues -- 0.87095 0.87223 0.88254 0.88453 0.88754 Alpha virt. eigenvalues -- 0.89013 0.89823 0.90532 0.90645 0.91558 Alpha virt. eigenvalues -- 0.92227 0.93442 0.93848 0.95104 0.95755 Alpha virt. eigenvalues -- 0.95905 0.96928 0.98167 0.98403 0.99004 Alpha virt. eigenvalues -- 0.99977 1.00171 1.00825 1.02073 1.02793 Alpha virt. eigenvalues -- 1.04223 1.04810 1.05493 1.07397 1.09203 Alpha virt. eigenvalues -- 1.09789 1.11780 1.12708 1.13325 1.14075 Alpha virt. eigenvalues -- 1.15309 1.16119 1.16791 1.17170 1.17952 Alpha virt. eigenvalues -- 1.19182 1.19691 1.21236 1.21909 1.22277 Alpha virt. eigenvalues -- 1.23230 1.23611 1.24472 1.25445 1.27258 Alpha virt. eigenvalues -- 1.28079 1.28742 1.29613 1.30930 1.31509 Alpha virt. eigenvalues -- 1.32236 1.32716 1.34403 1.35110 1.36106 Alpha virt. eigenvalues -- 1.36721 1.37025 1.37333 1.37805 1.38194 Alpha virt. eigenvalues -- 1.38411 1.39181 1.39555 1.40180 1.41756 Alpha virt. eigenvalues -- 1.42977 1.43322 1.43420 1.44820 1.45431 Alpha virt. eigenvalues -- 1.46199 1.47684 1.48573 1.49323 1.50240 Alpha virt. eigenvalues -- 1.51550 1.52010 1.52276 1.53432 1.54282 Alpha virt. eigenvalues -- 1.57595 1.59314 1.61223 1.62456 1.63057 Alpha virt. eigenvalues -- 1.64509 1.66119 1.67666 1.68675 1.70515 Alpha virt. eigenvalues -- 1.72124 1.73251 1.74840 1.75082 1.75299 Alpha virt. eigenvalues -- 1.76409 1.77003 1.77276 1.78477 1.79743 Alpha virt. eigenvalues -- 1.80303 1.80654 1.80999 1.81508 1.81823 Alpha virt. eigenvalues -- 1.82444 1.83033 1.84958 1.85766 1.86120 Alpha virt. eigenvalues -- 1.87372 1.88365 1.89190 1.90136 1.91394 Alpha virt. eigenvalues -- 1.91633 1.92337 1.92722 1.93122 1.93251 Alpha virt. eigenvalues -- 1.93468 1.94064 1.95443 1.95882 1.96561 Alpha virt. eigenvalues -- 1.96778 1.97819 1.98066 1.98925 2.00349 Alpha virt. eigenvalues -- 2.00893 2.01182 2.02806 2.03972 2.05158 Alpha virt. eigenvalues -- 2.05313 2.06219 2.06463 2.06819 2.08337 Alpha virt. eigenvalues -- 2.08815 2.09738 2.10736 2.11310 2.12186 Alpha virt. eigenvalues -- 2.12433 2.13015 2.14887 2.15438 2.16097 Alpha virt. eigenvalues -- 2.18099 2.18892 2.20728 2.21953 2.22884 Alpha virt. 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-0.005756 0.000000 -0.010097 -0.010862 -0.000162 -0.000154 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005912 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364005 -0.000000 0.004591 0.000658 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005576 0.000000 -0.034130 -0.040827 0.002606 0.002836 25 C 0.000000 0.404203 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002406 -0.000000 0.374499 0.004520 -0.027332 0.000443 27 C -0.000180 0.000000 0.004508 0.375859 0.000513 -0.027752 28 C 0.000072 -0.000000 -0.031976 0.000409 0.379958 0.003816 29 C 0.000002 -0.000000 0.000477 -0.034019 0.003738 0.380668 30 C 0.000000 0.000000 0.003381 0.003619 -0.039393 -0.040293 31 C 0.000000 0.000000 -0.000196 -0.000182 -0.005264 -0.005417 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000023 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000172 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -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 -0.000098 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461281 -0.000000 0.002098 -0.000010 -0.000001 0.000000 44 H -0.000000 0.495798 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002098 -0.000000 0.529999 -0.000127 -0.004138 0.000014 46 H -0.000010 -0.000000 -0.000127 0.521486 0.000014 -0.004194 47 H -0.000001 0.000000 -0.004138 0.000014 0.515233 -0.000127 48 H 0.000000 0.000000 0.000014 -0.004194 -0.000127 0.516966 Mulliken charges: 1 1 S 0.309456 2 F -0.300802 3 F -0.298629 4 O -0.580639 5 N -0.281630 6 N -0.465162 7 N -0.327805 8 N -0.516280 9 N -0.541620 10 C 0.216727 11 C -0.151081 12 C -0.119943 13 C -0.012503 14 C -0.382502 15 C 0.036590 16 C 0.340805 17 C -0.151134 18 C 0.252910 19 C -0.240854 20 C -0.191980 21 C 0.273114 22 C -0.391293 23 C 0.360563 24 C 0.054323 25 C 0.208090 26 C -0.157420 27 C -0.147533 28 C -0.117849 29 C -0.112104 30 C 0.037325 31 C 0.280915 32 H 0.165604 33 H 0.198699 34 H 0.186436 35 H 0.160824 36 H 0.144771 37 H 0.146293 38 H 0.349542 39 H 0.162611 40 H 0.180891 41 H 0.167138 42 H 0.200562 43 H 0.204268 44 H 0.176163 45 H 0.161125 46 H 0.166532 47 H 0.173818 48 H 0.172666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309456 2 F -0.300802 3 F -0.298629 4 O -0.231097 5 N -0.281630 6 N -0.465162 7 N -0.327805 8 N -0.516280 9 N -0.541620 10 C 0.216727 11 C 0.014523 12 C 0.265191 13 C -0.012503 14 C 0.069386 15 C 0.036590 16 C 0.340805 17 C 0.011477 18 C 0.252910 19 C -0.059963 20 C -0.024841 21 C 0.473677 22 C -0.187025 23 C 0.360563 24 C 0.054323 25 C 0.384253 26 C 0.003706 27 C 0.018999 28 C 0.055969 29 C 0.060562 30 C 0.037325 31 C 0.280915 Electronic spatial extent (au): = 17232.5318 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2872 Y= -3.2384 Z= 5.6319 Tot= 8.3762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.1477 YY= -189.2283 ZZ= -165.0038 XY= -4.0931 XZ= 26.8545 YZ= -6.0430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0211 YY= 12.8983 ZZ= 37.1228 XY= -4.0931 XZ= 26.8545 YZ= -6.0430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -607.8218 YYY= 14.9244 ZZZ= -34.9626 XYY= 8.6757 XXY= -146.8306 XXZ= 239.3090 XZZ= -33.1642 YZZ= 15.3372 YYZ= -33.7434 XYZ= 23.3516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25488.0972 YYYY= -2720.7914 ZZZZ= -1968.3759 XXXY= -547.3969 XXXZ= 1768.6882 YYYX= 417.2311 YYYZ= 79.8336 ZZZX= 82.2634 ZZZY= 159.0950 XXYY= -3826.7340 XXZZ= -3411.0560 YYZZ= -781.9573 XXYZ= 91.5432 YYXZ= 60.9555 ZZXY= -22.4270 N-N= 3.111081319478D+03 E-N=-1.042228895995D+04 KE= 1.781275183035D+03 A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 6 15:55:01 2023. Job cpu time: 1 days 17 hours 52 minutes 52.1 seconds. Elapsed time: 0 days 10 hours 29 minutes 7.6 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1